(3S,4aS,6aS,10S,10aR,10bS)-3-ethenyl-10-hydroxy-3,4a,7,7,10a-pentamethyl-1,2,5,6,6a,9,10,10b-octahydrobenzo[f]chromen-8-one

C20H32O3 — CID 11771581

IUPAC(3S,4aS,6aS,10S,10aR,10bS)-3-ethenyl-10-hydroxy-3,4a,7,7,10a-pentamethyl-1,2,5,6,6a,9,10,10b-octahydrobenzo[f]chromen-8-one
SMILESC=C[C@]1(C)CC[C@H]2[C@@]3(C)[C@H](CC[C@]2(C)O1)C(C)(C)C(=O)C[C@@H]3O
InChIInChI=1S/C20H32O3/c1-7-18(4)10-8-14-19(5,23-18)11-9-13-17(2,3)15(21)12-16(22)20(13,14)6/h7,13-14,16,22H,1,8-12H2,2-6H3/t13-,14-,16+,18-,19+,20-/m1/s1
InChIKeyNSOFQABPZBEMPW-QRUIDMHPSA-N
MW320.47 g/mol
LogP3.89
Rot. Bonds1

About (3S,4aS,6aS,10S,10aR,10bS)-3-ethenyl-10-hydroxy-3,4a,7,7,10a-pentamethyl-1,2,5,6,6a,9,10,10b-octahydrobenzo[f]chromen-8-one

(3S,4aS,6aS,10S,10aR,10bS)-3-ethenyl-10-hydroxy-3,4a,7,7,10a-pentamethyl-1,2,5,6,6a,9,10,10b-octahydrobenzo[f]chromen-8-one (PubChem CID 11771581) has the molecular formula C20H32O3 and a molecular weight of 320.47 g/mol. Its IUPAC name is (3S,4aS,6aS,10S,10aR,10bS)-3-ethenyl-10-hydroxy-3,4a,7,7,10a-pentamethyl-1,2,5,6,6a,9,10,10b-octahydrobenzo[f]chromen-8-one.

Molecular Properties

Compound Name(3S,4aS,6aS,10S,10aR,10bS)-3-ethenyl-10-hydroxy-3,4a,7,7,10a-pentamethyl-1,2,5,6,6a,9,10,10b-octahydrobenzo[f]chromen-8-one
PubChem CID11771581
Molecular FormulaC20H32O3
Molecular Weight320.47 g/mol
Exact Mass320.24
IUPAC Name(3S,4aS,6aS,10S,10aR,10bS)-3-ethenyl-10-hydroxy-3,4a,7,7,10a-pentamethyl-1,2,5,6,6a,9,10,10b-octahydrobenzo[f]chromen-8-one
SMILESC=C[C@]1(C)CC[C@H]2[C@@]3(C)[C@H](CC[C@]2(C)O1)C(C)(C)C(=O)C[C@@H]3O
InChIInChI=1S/C20H32O3/c1-7-18(4)10-8-14-19(5,23-18)11-9-13-17(2,3)15(21)12-16(22)20(13,14)6/h7,13-14,16,22H,1,8-12H2,2-6H3/t13-,14-,16+,18-,19+,20-/m1/s1
InChIKeyNSOFQABPZBEMPW-QRUIDMHPSA-N
XLogP3.89
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.47
LogP ≤ 53.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze (3S,4aS,6aS,10S,10aR,10bS)-3-ethenyl-10-hydroxy-3,4a,7,7,10a-pentamethyl-1,2,5,6,6a,9,10,10b-octahydrobenzo[f]chromen-8-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3S,4aS,6aS,10S,10aR,10bS)-3-ethenyl-10-hydroxy-3,4a,7,7,10a-pentamethyl-1,2,5,6,6a,9,10,10b-octahydrobenzo[f]chromen-8-one?
The IUPAC name of (3S,4aS,6aS,10S,10aR,10bS)-3-ethenyl-10-hydroxy-3,4a,7,7,10a-pentamethyl-1,2,5,6,6a,9,10,10b-octahydrobenzo[f]chromen-8-one (CID 11771581) is (3S,4aS,6aS,10S,10aR,10bS)-3-ethenyl-10-hydroxy-3,4a,7,7,10a-pentamethyl-1,2,5,6,6a,9,10,10b-octahydrobenzo[f]chromen-8-one.
What is the SMILES notation for (3S,4aS,6aS,10S,10aR,10bS)-3-ethenyl-10-hydroxy-3,4a,7,7,10a-pentamethyl-1,2,5,6,6a,9,10,10b-octahydrobenzo[f]chromen-8-one?
The canonical SMILES for (3S,4aS,6aS,10S,10aR,10bS)-3-ethenyl-10-hydroxy-3,4a,7,7,10a-pentamethyl-1,2,5,6,6a,9,10,10b-octahydrobenzo[f]chromen-8-one is C=C[C@]1(C)CC[C@H]2[C@@]3(C)[C@H](CC[C@]2(C)O1)C(C)(C)C(=O)C[C@@H]3O.
What is the InChIKey of (3S,4aS,6aS,10S,10aR,10bS)-3-ethenyl-10-hydroxy-3,4a,7,7,10a-pentamethyl-1,2,5,6,6a,9,10,10b-octahydrobenzo[f]chromen-8-one?
The InChIKey is NSOFQABPZBEMPW-QRUIDMHPSA-N. The full InChI is InChI=1S/C20H32O3/c1-7-18(4)10-8-14-19(5,23-18)11-9-13-17(2,3)15(21)12-16(22)20(13,14)6/h7,13-14,16,22H,1,8-12H2,2-6H3/t13-,14-,16+,18-,19+,20-/m1/s1.
What are the key properties of (3S,4aS,6aS,10S,10aR,10bS)-3-ethenyl-10-hydroxy-3,4a,7,7,10a-pentamethyl-1,2,5,6,6a,9,10,10b-octahydrobenzo[f]chromen-8-one?
(3S,4aS,6aS,10S,10aR,10bS)-3-ethenyl-10-hydroxy-3,4a,7,7,10a-pentamethyl-1,2,5,6,6a,9,10,10b-octahydrobenzo[f]chromen-8-one has a molecular weight of 320.47 g/mol, XLogP of 3.89, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4aS,6aS,10S,10aR,10bS)-3-ethenyl-10-hydroxy-3,4a,7,7,10a-pentamethyl-1,2,5,6,6a,9,10,10b-octahydrobenzo[f]chromen-8-one is sourced from PubChem (CID 11771581), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).