CAS 29752-43-0|CAS 889101-41-1|Altenuene from Alternaria sp.|(2R,3R,4aR)-2,3,7-trihydroxy-9-methoxy-4a-methyl-2H,3H,4H,4aH,6H-benzo[c]chromen-6-one|(2R,3R,4aR)-2,3,7-trihydroxy-9-methoxy-4a-methyl-2...

General Information

Structure

Molecular Formula

C₁₅H₁₆O₆

Molecular Mass

292.28394

Exact Mass

292.09468823

Charge

InChI

InChI=1S/C15H16O6/c1-15-6-12(18)10(16)5-9(15)8-3-7(20-2)4-11(17)13(8)14(19)21-15/h3-5,10,12,16-18H,6H2,1-2H3/t10-,12-,15-/m1/s1

InChIKey

MMHTXEATDNFMMY-IXPVHAAZSA-N

Canonic Smiles

COc1cc(O)c2c(c1)C1=C[C@@H](O)[C@@H](C[C@]1(OC2=O)C)O

Isomeric Smiles

C[C@@]12C[C@H]([C@@H](C=C1c1cc(cc(c1C(=O)O2)O)OC)O)O

Calculated Properties

JChem

LogD (pH = 7.4)

1.00

LogD (pH = 5.5)

1.00

Log P

1.00

Rotatable Bonds

H Donor

H Acceptors

Lipinski's Rule of Five

true

Acid pKa

9.50

Polar Surface Area

96.22

Polarizability

28.92

Molar Refractivity

74.29

LOG S

-2.70

Data Source

Commercial Catalog

Academic Data

Data Source

Names and Identifiers

Synonyms

Altenuene from Alternaria sp.(2R,3R,4aR)-2,3,4,4a-Tetrahydro-2,3,7-trihydroxy-9-methoxy-4a-methyl-6H-dibenzo[b,d]pyran-6-one(-)-Altenuene (2R,3R,4aR)-2,3,4,4a-tetrahydro-2,3,7-trihydroxy-9-methoxy-4a-methyl-6H-dibenzo[b,d]pyran-6-one(2R,3R,4aR)-2,3,7-trihydroxy-9-methoxy-4a-methyl-2,3,4,4a-tetrahydro-6H-benzo[c]chromen-6-onealtenuene

IUPAC name

(2R,3R,4aR)-2,3,7-trihydroxy-9-methoxy-4a-methyl-2H,3H,4H,4aH,6H-benzo[c]chromen-6-one

IUPAC Traditional name

(2R,3R,4aR)-2,3,7-trihydroxy-9-methoxy-4a-methyl-2H,3H,4H-benzo[c]chromen-6-one altenuene

Names and Identifiers

Registration numbers

MDL Number

MFCD00133067

CAS Number

29752-43-0889101-41-1

PubChem SID

2489086516222624685343945