(3S,4aS,6aS,8S,10aR,10bS)-3-ethenyl-3,4a,7,7,10a-pentamethyl-2,5,6,6a,8,9,10,10b-octahydro-1H-benzo[f]chromen-8-ol

C20H34O2 — CID 11483610

IUPAC(3S,4aS,6aS,8S,10aR,10bS)-3-ethenyl-3,4a,7,7,10a-pentamethyl-2,5,6,6a,8,9,10,10b-octahydro-1H-benzo[f]chromen-8-ol
SMILESC=C[C@]1(C)CC[C@H]2[C@]3(C)CC[C@H](O)C(C)(C)[C@H]3CC[C@]2(C)O1
InChIInChI=1S/C20H34O2/c1-7-18(4)11-8-15-19(5)12-10-16(21)17(2,3)14(19)9-13-20(15,6)22-18/h7,14-16,21H,1,8-13H2,2-6H3/t14-,15+,16+,18-,19-,20+/m1/s1
InChIKeyJJZSRKRSWWPWCJ-PCMNTEJDSA-N
MW306.49 g/mol
LogP4.71
Rot. Bonds1

About (3S,4aS,6aS,8S,10aR,10bS)-3-ethenyl-3,4a,7,7,10a-pentamethyl-2,5,6,6a,8,9,10,10b-octahydro-1H-benzo[f]chromen-8-ol

(3S,4aS,6aS,8S,10aR,10bS)-3-ethenyl-3,4a,7,7,10a-pentamethyl-2,5,6,6a,8,9,10,10b-octahydro-1H-benzo[f]chromen-8-ol (PubChem CID 11483610) has the molecular formula C20H34O2 and a molecular weight of 306.49 g/mol. Its IUPAC name is (3S,4aS,6aS,8S,10aR,10bS)-3-ethenyl-3,4a,7,7,10a-pentamethyl-2,5,6,6a,8,9,10,10b-octahydro-1H-benzo[f]chromen-8-ol.

Molecular Properties

Compound Name(3S,4aS,6aS,8S,10aR,10bS)-3-ethenyl-3,4a,7,7,10a-pentamethyl-2,5,6,6a,8,9,10,10b-octahydro-1H-benzo[f]chromen-8-ol
PubChem CID11483610
Molecular FormulaC20H34O2
Molecular Weight306.49 g/mol
Exact Mass306.26
IUPAC Name(3S,4aS,6aS,8S,10aR,10bS)-3-ethenyl-3,4a,7,7,10a-pentamethyl-2,5,6,6a,8,9,10,10b-octahydro-1H-benzo[f]chromen-8-ol
SMILESC=C[C@]1(C)CC[C@H]2[C@]3(C)CC[C@H](O)C(C)(C)[C@H]3CC[C@]2(C)O1
InChIInChI=1S/C20H34O2/c1-7-18(4)11-8-15-19(5)12-10-16(21)17(2,3)14(19)9-13-20(15,6)22-18/h7,14-16,21H,1,8-13H2,2-6H3/t14-,15+,16+,18-,19-,20+/m1/s1
InChIKeyJJZSRKRSWWPWCJ-PCMNTEJDSA-N
XLogP4.71
TPSA29.46 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.49
LogP ≤ 54.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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

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Frequently Asked Questions

What is the IUPAC name of (3S,4aS,6aS,8S,10aR,10bS)-3-ethenyl-3,4a,7,7,10a-pentamethyl-2,5,6,6a,8,9,10,10b-octahydro-1H-benzo[f]chromen-8-ol?
The IUPAC name of (3S,4aS,6aS,8S,10aR,10bS)-3-ethenyl-3,4a,7,7,10a-pentamethyl-2,5,6,6a,8,9,10,10b-octahydro-1H-benzo[f]chromen-8-ol (CID 11483610) is (3S,4aS,6aS,8S,10aR,10bS)-3-ethenyl-3,4a,7,7,10a-pentamethyl-2,5,6,6a,8,9,10,10b-octahydro-1H-benzo[f]chromen-8-ol.
What is the SMILES notation for (3S,4aS,6aS,8S,10aR,10bS)-3-ethenyl-3,4a,7,7,10a-pentamethyl-2,5,6,6a,8,9,10,10b-octahydro-1H-benzo[f]chromen-8-ol?
The canonical SMILES for (3S,4aS,6aS,8S,10aR,10bS)-3-ethenyl-3,4a,7,7,10a-pentamethyl-2,5,6,6a,8,9,10,10b-octahydro-1H-benzo[f]chromen-8-ol is C=C[C@]1(C)CC[C@H]2[C@]3(C)CC[C@H](O)C(C)(C)[C@H]3CC[C@]2(C)O1.
What is the InChIKey of (3S,4aS,6aS,8S,10aR,10bS)-3-ethenyl-3,4a,7,7,10a-pentamethyl-2,5,6,6a,8,9,10,10b-octahydro-1H-benzo[f]chromen-8-ol?
The InChIKey is JJZSRKRSWWPWCJ-PCMNTEJDSA-N. The full InChI is InChI=1S/C20H34O2/c1-7-18(4)11-8-15-19(5)12-10-16(21)17(2,3)14(19)9-13-20(15,6)22-18/h7,14-16,21H,1,8-13H2,2-6H3/t14-,15+,16+,18-,19-,20+/m1/s1.
What are the key properties of (3S,4aS,6aS,8S,10aR,10bS)-3-ethenyl-3,4a,7,7,10a-pentamethyl-2,5,6,6a,8,9,10,10b-octahydro-1H-benzo[f]chromen-8-ol?
(3S,4aS,6aS,8S,10aR,10bS)-3-ethenyl-3,4a,7,7,10a-pentamethyl-2,5,6,6a,8,9,10,10b-octahydro-1H-benzo[f]chromen-8-ol has a molecular weight of 306.49 g/mol, XLogP of 4.71, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4aS,6aS,8S,10aR,10bS)-3-ethenyl-3,4a,7,7,10a-pentamethyl-2,5,6,6a,8,9,10,10b-octahydro-1H-benzo[f]chromen-8-ol is sourced from PubChem (CID 11483610), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).