(3S,4aR,6aS,10aS,10bR)-3-ethenyl-3,4a,7,7,10a-pentamethyl-2,6a,8,9,10,10b-hexahydro-1H-benzo[f]chromene

C20H32O — CID 15715613

IUPAC(3S,4aR,6aS,10aS,10bR)-3-ethenyl-3,4a,7,7,10a-pentamethyl-2,6a,8,9,10,10b-hexahydro-1H-benzo[f]chromene
SMILESC=C[C@]1(C)CC[C@@H]2[C@@]3(C)CCCC(C)(C)[C@@H]3C=C[C@@]2(C)O1
InChIInChI=1S/C20H32O/c1-7-18(4)13-9-16-19(5)12-8-11-17(2,3)15(19)10-14-20(16,6)21-18/h7,10,14-16H,1,8-9,11-13H2,2-6H3/t15-,16+,18+,19-,20+/m0/s1
InChIKeyLGZGZUXGOFLQOU-GRLGQGAKSA-N
MW288.48 g/mol
LogP5.52
Rot. Bonds1

About (3S,4aR,6aS,10aS,10bR)-3-ethenyl-3,4a,7,7,10a-pentamethyl-2,6a,8,9,10,10b-hexahydro-1H-benzo[f]chromene

(3S,4aR,6aS,10aS,10bR)-3-ethenyl-3,4a,7,7,10a-pentamethyl-2,6a,8,9,10,10b-hexahydro-1H-benzo[f]chromene (PubChem CID 15715613) has the molecular formula C20H32O and a molecular weight of 288.48 g/mol. Its IUPAC name is (3S,4aR,6aS,10aS,10bR)-3-ethenyl-3,4a,7,7,10a-pentamethyl-2,6a,8,9,10,10b-hexahydro-1H-benzo[f]chromene.

Molecular Properties

Compound Name(3S,4aR,6aS,10aS,10bR)-3-ethenyl-3,4a,7,7,10a-pentamethyl-2,6a,8,9,10,10b-hexahydro-1H-benzo[f]chromene
PubChem CID15715613
Molecular FormulaC20H32O
Molecular Weight288.48 g/mol
Exact Mass288.25
IUPAC Name(3S,4aR,6aS,10aS,10bR)-3-ethenyl-3,4a,7,7,10a-pentamethyl-2,6a,8,9,10,10b-hexahydro-1H-benzo[f]chromene
SMILESC=C[C@]1(C)CC[C@@H]2[C@@]3(C)CCCC(C)(C)[C@@H]3C=C[C@@]2(C)O1
InChIInChI=1S/C20H32O/c1-7-18(4)13-9-16-19(5)12-8-11-17(2,3)15(19)10-14-20(16,6)21-18/h7,10,14-16H,1,8-9,11-13H2,2-6H3/t15-,16+,18+,19-,20+/m0/s1
InChIKeyLGZGZUXGOFLQOU-GRLGQGAKSA-N
XLogP5.52
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500288.48
LogP ≤ 55.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze (3S,4aR,6aS,10aS,10bR)-3-ethenyl-3,4a,7,7,10a-pentamethyl-2,6a,8,9,10,10b-hexahydro-1H-benzo[f]chromene with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3S,4aR,6aS,10aS,10bR)-3-ethenyl-3,4a,7,7,10a-pentamethyl-2,6a,8,9,10,10b-hexahydro-1H-benzo[f]chromene?
The IUPAC name of (3S,4aR,6aS,10aS,10bR)-3-ethenyl-3,4a,7,7,10a-pentamethyl-2,6a,8,9,10,10b-hexahydro-1H-benzo[f]chromene (CID 15715613) is (3S,4aR,6aS,10aS,10bR)-3-ethenyl-3,4a,7,7,10a-pentamethyl-2,6a,8,9,10,10b-hexahydro-1H-benzo[f]chromene.
What is the SMILES notation for (3S,4aR,6aS,10aS,10bR)-3-ethenyl-3,4a,7,7,10a-pentamethyl-2,6a,8,9,10,10b-hexahydro-1H-benzo[f]chromene?
The canonical SMILES for (3S,4aR,6aS,10aS,10bR)-3-ethenyl-3,4a,7,7,10a-pentamethyl-2,6a,8,9,10,10b-hexahydro-1H-benzo[f]chromene is C=C[C@]1(C)CC[C@@H]2[C@@]3(C)CCCC(C)(C)[C@@H]3C=C[C@@]2(C)O1.
What is the InChIKey of (3S,4aR,6aS,10aS,10bR)-3-ethenyl-3,4a,7,7,10a-pentamethyl-2,6a,8,9,10,10b-hexahydro-1H-benzo[f]chromene?
The InChIKey is LGZGZUXGOFLQOU-GRLGQGAKSA-N. The full InChI is InChI=1S/C20H32O/c1-7-18(4)13-9-16-19(5)12-8-11-17(2,3)15(19)10-14-20(16,6)21-18/h7,10,14-16H,1,8-9,11-13H2,2-6H3/t15-,16+,18+,19-,20+/m0/s1.
What are the key properties of (3S,4aR,6aS,10aS,10bR)-3-ethenyl-3,4a,7,7,10a-pentamethyl-2,6a,8,9,10,10b-hexahydro-1H-benzo[f]chromene?
(3S,4aR,6aS,10aS,10bR)-3-ethenyl-3,4a,7,7,10a-pentamethyl-2,6a,8,9,10,10b-hexahydro-1H-benzo[f]chromene has a molecular weight of 288.48 g/mol, XLogP of 5.52, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4aR,6aS,10aS,10bR)-3-ethenyl-3,4a,7,7,10a-pentamethyl-2,6a,8,9,10,10b-hexahydro-1H-benzo[f]chromene is sourced from PubChem (CID 15715613), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).