(4aR,5S,6R,6aR,7R,8S,10aS,10bR)-5,6,7-trihydroxy-4a,8-dimethyl-3,5,6,6a,7,8,9,10,10a,10b-decahydro-2H-benzo[f]chromen-1-one

C15H24O5 — CID 139590441

IUPAC(4aR,5S,6R,6aR,7R,8S,10aS,10bR)-5,6,7-trihydroxy-4a,8-dimethyl-3,5,6,6a,7,8,9,10,10a,10b-decahydro-2H-benzo[f]chromen-1-one
SMILESC[C@H]1CC[C@H]2[C@@H]([C@@H](O)[C@H](O)[C@]3(C)OCCC(=O)[C@H]23)[C@@H]1O
InChIInChI=1S/C15H24O5/c1-7-3-4-8-10(12(7)17)13(18)14(19)15(2)11(8)9(16)5-6-20-15/h7-8,10-14,17-19H,3-6H2,1-2H3/t7-,8-,10+,11-,12+,13+,14-,15+/m0/s1
InChIKeyYTNJAFPSFOXFGG-NRZOJRDLSA-N
MW284.35 g/mol
LogP0.11
Rot. Bonds

About (4aR,5S,6R,6aR,7R,8S,10aS,10bR)-5,6,7-trihydroxy-4a,8-dimethyl-3,5,6,6a,7,8,9,10,10a,10b-decahydro-2H-benzo[f]chromen-1-one

(4aR,5S,6R,6aR,7R,8S,10aS,10bR)-5,6,7-trihydroxy-4a,8-dimethyl-3,5,6,6a,7,8,9,10,10a,10b-decahydro-2H-benzo[f]chromen-1-one (PubChem CID 139590441) has the molecular formula C15H24O5 and a molecular weight of 284.35 g/mol. Its IUPAC name is (4aR,5S,6R,6aR,7R,8S,10aS,10bR)-5,6,7-trihydroxy-4a,8-dimethyl-3,5,6,6a,7,8,9,10,10a,10b-decahydro-2H-benzo[f]chromen-1-one.

Molecular Properties

Compound Name(4aR,5S,6R,6aR,7R,8S,10aS,10bR)-5,6,7-trihydroxy-4a,8-dimethyl-3,5,6,6a,7,8,9,10,10a,10b-decahydro-2H-benzo[f]chromen-1-one
PubChem CID139590441
Molecular FormulaC15H24O5
Molecular Weight284.35 g/mol
Exact Mass284.16
IUPAC Name(4aR,5S,6R,6aR,7R,8S,10aS,10bR)-5,6,7-trihydroxy-4a,8-dimethyl-3,5,6,6a,7,8,9,10,10a,10b-decahydro-2H-benzo[f]chromen-1-one
SMILESC[C@H]1CC[C@H]2[C@@H]([C@@H](O)[C@H](O)[C@]3(C)OCCC(=O)[C@H]23)[C@@H]1O
InChIInChI=1S/C15H24O5/c1-7-3-4-8-10(12(7)17)13(18)14(19)15(2)11(8)9(16)5-6-20-15/h7-8,10-14,17-19H,3-6H2,1-2H3/t7-,8-,10+,11-,12+,13+,14-,15+/m0/s1
InChIKeyYTNJAFPSFOXFGG-NRZOJRDLSA-N
XLogP0.11
TPSA86.99 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.35
LogP ≤ 50.11
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze (4aR,5S,6R,6aR,7R,8S,10aS,10bR)-5,6,7-trihydroxy-4a,8-dimethyl-3,5,6,6a,7,8,9,10,10a,10b-decahydro-2H-benzo[f]chromen-1-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (4aR,5S,6R,6aR,7R,8S,10aS,10bR)-5,6,7-trihydroxy-4a,8-dimethyl-3,5,6,6a,7,8,9,10,10a,10b-decahydro-2H-benzo[f]chromen-1-one?
The IUPAC name of (4aR,5S,6R,6aR,7R,8S,10aS,10bR)-5,6,7-trihydroxy-4a,8-dimethyl-3,5,6,6a,7,8,9,10,10a,10b-decahydro-2H-benzo[f]chromen-1-one (CID 139590441) is (4aR,5S,6R,6aR,7R,8S,10aS,10bR)-5,6,7-trihydroxy-4a,8-dimethyl-3,5,6,6a,7,8,9,10,10a,10b-decahydro-2H-benzo[f]chromen-1-one.
What is the SMILES notation for (4aR,5S,6R,6aR,7R,8S,10aS,10bR)-5,6,7-trihydroxy-4a,8-dimethyl-3,5,6,6a,7,8,9,10,10a,10b-decahydro-2H-benzo[f]chromen-1-one?
The canonical SMILES for (4aR,5S,6R,6aR,7R,8S,10aS,10bR)-5,6,7-trihydroxy-4a,8-dimethyl-3,5,6,6a,7,8,9,10,10a,10b-decahydro-2H-benzo[f]chromen-1-one is C[C@H]1CC[C@H]2[C@@H]([C@@H](O)[C@H](O)[C@]3(C)OCCC(=O)[C@H]23)[C@@H]1O.
What is the InChIKey of (4aR,5S,6R,6aR,7R,8S,10aS,10bR)-5,6,7-trihydroxy-4a,8-dimethyl-3,5,6,6a,7,8,9,10,10a,10b-decahydro-2H-benzo[f]chromen-1-one?
The InChIKey is YTNJAFPSFOXFGG-NRZOJRDLSA-N. The full InChI is InChI=1S/C15H24O5/c1-7-3-4-8-10(12(7)17)13(18)14(19)15(2)11(8)9(16)5-6-20-15/h7-8,10-14,17-19H,3-6H2,1-2H3/t7-,8-,10+,11-,12+,13+,14-,15+/m0/s1.
What are the key properties of (4aR,5S,6R,6aR,7R,8S,10aS,10bR)-5,6,7-trihydroxy-4a,8-dimethyl-3,5,6,6a,7,8,9,10,10a,10b-decahydro-2H-benzo[f]chromen-1-one?
(4aR,5S,6R,6aR,7R,8S,10aS,10bR)-5,6,7-trihydroxy-4a,8-dimethyl-3,5,6,6a,7,8,9,10,10a,10b-decahydro-2H-benzo[f]chromen-1-one has a molecular weight of 284.35 g/mol, XLogP of 0.11, 0 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4aR,5S,6R,6aR,7R,8S,10aS,10bR)-5,6,7-trihydroxy-4a,8-dimethyl-3,5,6,6a,7,8,9,10,10a,10b-decahydro-2H-benzo[f]chromen-1-one is sourced from PubChem (CID 139590441), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).