(4aR,6aS,9S,10aS,10bR)-9-hydroxy-4a,7,7,10a-tetramethyl-2,5,6,6a,8,9,10,10b-octahydro-1H-benzo[f]chromen-3-one

C17H28O3 — CID 163031761

IUPAC(4aR,6aS,9S,10aS,10bR)-9-hydroxy-4a,7,7,10a-tetramethyl-2,5,6,6a,8,9,10,10b-octahydro-1H-benzo[f]chromen-3-one
SMILESCC1(C)C[C@H](O)C[C@]2(C)[C@H]3CCC(=O)O[C@]3(C)CC[C@@H]12
InChIInChI=1S/C17H28O3/c1-15(2)9-11(18)10-16(3)12(15)7-8-17(4)13(16)5-6-14(19)20-17/h11-13,18H,5-10H2,1-4H3/t11-,12-,13+,16-,17+/m0/s1
InChIKeyUFBUDGKCVXEAIH-LVSLPLRBSA-N
MW280.41 g/mol
LogP3.30
Rot. Bonds

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

(4aR,6aS,9S,10aS,10bR)-9-hydroxy-4a,7,7,10a-tetramethyl-2,5,6,6a,8,9,10,10b-octahydro-1H-benzo[f]chromen-3-one (PubChem CID 163031761) has the molecular formula C17H28O3 and a molecular weight of 280.41 g/mol. Its IUPAC name is (4aR,6aS,9S,10aS,10bR)-9-hydroxy-4a,7,7,10a-tetramethyl-2,5,6,6a,8,9,10,10b-octahydro-1H-benzo[f]chromen-3-one.

Molecular Properties

Compound Name(4aR,6aS,9S,10aS,10bR)-9-hydroxy-4a,7,7,10a-tetramethyl-2,5,6,6a,8,9,10,10b-octahydro-1H-benzo[f]chromen-3-one
PubChem CID163031761
Molecular FormulaC17H28O3
Molecular Weight280.41 g/mol
Exact Mass280.20
IUPAC Name(4aR,6aS,9S,10aS,10bR)-9-hydroxy-4a,7,7,10a-tetramethyl-2,5,6,6a,8,9,10,10b-octahydro-1H-benzo[f]chromen-3-one
SMILESCC1(C)C[C@H](O)C[C@]2(C)[C@H]3CCC(=O)O[C@]3(C)CC[C@@H]12
InChIInChI=1S/C17H28O3/c1-15(2)9-11(18)10-16(3)12(15)7-8-17(4)13(16)5-6-14(19)20-17/h11-13,18H,5-10H2,1-4H3/t11-,12-,13+,16-,17+/m0/s1
InChIKeyUFBUDGKCVXEAIH-LVSLPLRBSA-N
XLogP3.30
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.41
LogP ≤ 53.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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

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Frequently Asked Questions

What is the IUPAC name of (4aR,6aS,9S,10aS,10bR)-9-hydroxy-4a,7,7,10a-tetramethyl-2,5,6,6a,8,9,10,10b-octahydro-1H-benzo[f]chromen-3-one?
The IUPAC name of (4aR,6aS,9S,10aS,10bR)-9-hydroxy-4a,7,7,10a-tetramethyl-2,5,6,6a,8,9,10,10b-octahydro-1H-benzo[f]chromen-3-one (CID 163031761) is (4aR,6aS,9S,10aS,10bR)-9-hydroxy-4a,7,7,10a-tetramethyl-2,5,6,6a,8,9,10,10b-octahydro-1H-benzo[f]chromen-3-one.
What is the SMILES notation for (4aR,6aS,9S,10aS,10bR)-9-hydroxy-4a,7,7,10a-tetramethyl-2,5,6,6a,8,9,10,10b-octahydro-1H-benzo[f]chromen-3-one?
The canonical SMILES for (4aR,6aS,9S,10aS,10bR)-9-hydroxy-4a,7,7,10a-tetramethyl-2,5,6,6a,8,9,10,10b-octahydro-1H-benzo[f]chromen-3-one is CC1(C)C[C@H](O)C[C@]2(C)[C@H]3CCC(=O)O[C@]3(C)CC[C@@H]12.
What is the InChIKey of (4aR,6aS,9S,10aS,10bR)-9-hydroxy-4a,7,7,10a-tetramethyl-2,5,6,6a,8,9,10,10b-octahydro-1H-benzo[f]chromen-3-one?
The InChIKey is UFBUDGKCVXEAIH-LVSLPLRBSA-N. The full InChI is InChI=1S/C17H28O3/c1-15(2)9-11(18)10-16(3)12(15)7-8-17(4)13(16)5-6-14(19)20-17/h11-13,18H,5-10H2,1-4H3/t11-,12-,13+,16-,17+/m0/s1.
What are the key properties of (4aR,6aS,9S,10aS,10bR)-9-hydroxy-4a,7,7,10a-tetramethyl-2,5,6,6a,8,9,10,10b-octahydro-1H-benzo[f]chromen-3-one?
(4aR,6aS,9S,10aS,10bR)-9-hydroxy-4a,7,7,10a-tetramethyl-2,5,6,6a,8,9,10,10b-octahydro-1H-benzo[f]chromen-3-one has a molecular weight of 280.41 g/mol, XLogP of 3.30, 0 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4aR,6aS,9S,10aS,10bR)-9-hydroxy-4a,7,7,10a-tetramethyl-2,5,6,6a,8,9,10,10b-octahydro-1H-benzo[f]chromen-3-one is sourced from PubChem (CID 163031761), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).