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

C20H34O3 — CID 45267532

IUPAC(1S,3R,4aR,6aS,10R,10aS,10bS)-3-ethenyl-3,4a,7,7,10a-pentamethyl-2,5,6,6a,8,9,10,10b-octahydro-1H-benzo[f]chromene-1,10-diol
SMILESC=C[C@@]1(C)C[C@H](O)[C@@H]2[C@@]3(C)[C@H](O)CCC(C)(C)[C@@H]3CC[C@@]2(C)O1
InChIInChI=1S/C20H34O3/c1-7-18(4)12-13(21)16-19(5,23-18)11-8-14-17(2,3)10-9-15(22)20(14,16)6/h7,13-16,21-22H,1,8-12H2,2-6H3/t13-,14-,15+,16-,18-,19+,20+/m0/s1
InChIKeyPZRIIRZYKYWTJV-BGMRAPHESA-N
MW322.49 g/mol
LogP3.68
Rot. Bonds1

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

(1S,3R,4aR,6aS,10R,10aS,10bS)-3-ethenyl-3,4a,7,7,10a-pentamethyl-2,5,6,6a,8,9,10,10b-octahydro-1H-benzo[f]chromene-1,10-diol (PubChem CID 45267532) has the molecular formula C20H34O3 and a molecular weight of 322.49 g/mol. Its IUPAC name is (1S,3R,4aR,6aS,10R,10aS,10bS)-3-ethenyl-3,4a,7,7,10a-pentamethyl-2,5,6,6a,8,9,10,10b-octahydro-1H-benzo[f]chromene-1,10-diol.

Molecular Properties

Compound Name(1S,3R,4aR,6aS,10R,10aS,10bS)-3-ethenyl-3,4a,7,7,10a-pentamethyl-2,5,6,6a,8,9,10,10b-octahydro-1H-benzo[f]chromene-1,10-diol
PubChem CID45267532
Molecular FormulaC20H34O3
Molecular Weight322.49 g/mol
Exact Mass322.25
IUPAC Name(1S,3R,4aR,6aS,10R,10aS,10bS)-3-ethenyl-3,4a,7,7,10a-pentamethyl-2,5,6,6a,8,9,10,10b-octahydro-1H-benzo[f]chromene-1,10-diol
SMILESC=C[C@@]1(C)C[C@H](O)[C@@H]2[C@@]3(C)[C@H](O)CCC(C)(C)[C@@H]3CC[C@@]2(C)O1
InChIInChI=1S/C20H34O3/c1-7-18(4)12-13(21)16-19(5,23-18)11-8-14-17(2,3)10-9-15(22)20(14,16)6/h7,13-16,21-22H,1,8-12H2,2-6H3/t13-,14-,15+,16-,18-,19+,20+/m0/s1
InChIKeyPZRIIRZYKYWTJV-BGMRAPHESA-N
XLogP3.68
TPSA49.69 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.49
LogP ≤ 53.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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

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Frequently Asked Questions

What is the IUPAC name of (1S,3R,4aR,6aS,10R,10aS,10bS)-3-ethenyl-3,4a,7,7,10a-pentamethyl-2,5,6,6a,8,9,10,10b-octahydro-1H-benzo[f]chromene-1,10-diol?
The IUPAC name of (1S,3R,4aR,6aS,10R,10aS,10bS)-3-ethenyl-3,4a,7,7,10a-pentamethyl-2,5,6,6a,8,9,10,10b-octahydro-1H-benzo[f]chromene-1,10-diol (CID 45267532) is (1S,3R,4aR,6aS,10R,10aS,10bS)-3-ethenyl-3,4a,7,7,10a-pentamethyl-2,5,6,6a,8,9,10,10b-octahydro-1H-benzo[f]chromene-1,10-diol.
What is the SMILES notation for (1S,3R,4aR,6aS,10R,10aS,10bS)-3-ethenyl-3,4a,7,7,10a-pentamethyl-2,5,6,6a,8,9,10,10b-octahydro-1H-benzo[f]chromene-1,10-diol?
The canonical SMILES for (1S,3R,4aR,6aS,10R,10aS,10bS)-3-ethenyl-3,4a,7,7,10a-pentamethyl-2,5,6,6a,8,9,10,10b-octahydro-1H-benzo[f]chromene-1,10-diol is C=C[C@@]1(C)C[C@H](O)[C@@H]2[C@@]3(C)[C@H](O)CCC(C)(C)[C@@H]3CC[C@@]2(C)O1.
What is the InChIKey of (1S,3R,4aR,6aS,10R,10aS,10bS)-3-ethenyl-3,4a,7,7,10a-pentamethyl-2,5,6,6a,8,9,10,10b-octahydro-1H-benzo[f]chromene-1,10-diol?
The InChIKey is PZRIIRZYKYWTJV-BGMRAPHESA-N. The full InChI is InChI=1S/C20H34O3/c1-7-18(4)12-13(21)16-19(5,23-18)11-8-14-17(2,3)10-9-15(22)20(14,16)6/h7,13-16,21-22H,1,8-12H2,2-6H3/t13-,14-,15+,16-,18-,19+,20+/m0/s1.
What are the key properties of (1S,3R,4aR,6aS,10R,10aS,10bS)-3-ethenyl-3,4a,7,7,10a-pentamethyl-2,5,6,6a,8,9,10,10b-octahydro-1H-benzo[f]chromene-1,10-diol?
(1S,3R,4aR,6aS,10R,10aS,10bS)-3-ethenyl-3,4a,7,7,10a-pentamethyl-2,5,6,6a,8,9,10,10b-octahydro-1H-benzo[f]chromene-1,10-diol has a molecular weight of 322.49 g/mol, XLogP of 3.68, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,3R,4aR,6aS,10R,10aS,10bS)-3-ethenyl-3,4a,7,7,10a-pentamethyl-2,5,6,6a,8,9,10,10b-octahydro-1H-benzo[f]chromene-1,10-diol is sourced from PubChem (CID 45267532), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).