(4R,4aS,4bS,7R,9R,10aS)-7-ethenyl-1,1,4a,7-tetramethyl-3,4,4b,5,6,9,10,10a-octahydro-2H-phenanthrene-4,9-diol

C20H32O2 — CID 163006610

IUPAC(4R,4aS,4bS,7R,9R,10aS)-7-ethenyl-1,1,4a,7-tetramethyl-3,4,4b,5,6,9,10,10a-octahydro-2H-phenanthrene-4,9-diol
SMILESC=C[C@]1(C)C=C2[C@H](O)C[C@H]3C(C)(C)CC[C@@H](O)[C@]3(C)[C@H]2CC1
InChIInChI=1S/C20H32O2/c1-6-19(4)10-7-14-13(12-19)15(21)11-16-18(2,3)9-8-17(22)20(14,16)5/h6,12,14-17,21-22H,1,7-11H2,2-5H3/t14-,15+,16-,17+,19-,20+/m0/s1
InChIKeyVSBFKAAGKLFVGQ-FPMBYBGASA-N
MW304.47 g/mol
LogP4.08
Rot. Bonds1

About (4R,4aS,4bS,7R,9R,10aS)-7-ethenyl-1,1,4a,7-tetramethyl-3,4,4b,5,6,9,10,10a-octahydro-2H-phenanthrene-4,9-diol

(4R,4aS,4bS,7R,9R,10aS)-7-ethenyl-1,1,4a,7-tetramethyl-3,4,4b,5,6,9,10,10a-octahydro-2H-phenanthrene-4,9-diol (PubChem CID 163006610) has the molecular formula C20H32O2 and a molecular weight of 304.47 g/mol. Its IUPAC name is (4R,4aS,4bS,7R,9R,10aS)-7-ethenyl-1,1,4a,7-tetramethyl-3,4,4b,5,6,9,10,10a-octahydro-2H-phenanthrene-4,9-diol.

Molecular Properties

Compound Name(4R,4aS,4bS,7R,9R,10aS)-7-ethenyl-1,1,4a,7-tetramethyl-3,4,4b,5,6,9,10,10a-octahydro-2H-phenanthrene-4,9-diol
PubChem CID163006610
Molecular FormulaC20H32O2
Molecular Weight304.47 g/mol
Exact Mass304.24
IUPAC Name(4R,4aS,4bS,7R,9R,10aS)-7-ethenyl-1,1,4a,7-tetramethyl-3,4,4b,5,6,9,10,10a-octahydro-2H-phenanthrene-4,9-diol
SMILESC=C[C@]1(C)C=C2[C@H](O)C[C@H]3C(C)(C)CC[C@@H](O)[C@]3(C)[C@H]2CC1
InChIInChI=1S/C20H32O2/c1-6-19(4)10-7-14-13(12-19)15(21)11-16-18(2,3)9-8-17(22)20(14,16)5/h6,12,14-17,21-22H,1,7-11H2,2-5H3/t14-,15+,16-,17+,19-,20+/m0/s1
InChIKeyVSBFKAAGKLFVGQ-FPMBYBGASA-N
XLogP4.08
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.47
LogP ≤ 54.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze (4R,4aS,4bS,7R,9R,10aS)-7-ethenyl-1,1,4a,7-tetramethyl-3,4,4b,5,6,9,10,10a-octahydro-2H-phenanthrene-4,9-diol with MolForge

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Frequently Asked Questions

What is the IUPAC name of (4R,4aS,4bS,7R,9R,10aS)-7-ethenyl-1,1,4a,7-tetramethyl-3,4,4b,5,6,9,10,10a-octahydro-2H-phenanthrene-4,9-diol?
The IUPAC name of (4R,4aS,4bS,7R,9R,10aS)-7-ethenyl-1,1,4a,7-tetramethyl-3,4,4b,5,6,9,10,10a-octahydro-2H-phenanthrene-4,9-diol (CID 163006610) is (4R,4aS,4bS,7R,9R,10aS)-7-ethenyl-1,1,4a,7-tetramethyl-3,4,4b,5,6,9,10,10a-octahydro-2H-phenanthrene-4,9-diol.
What is the SMILES notation for (4R,4aS,4bS,7R,9R,10aS)-7-ethenyl-1,1,4a,7-tetramethyl-3,4,4b,5,6,9,10,10a-octahydro-2H-phenanthrene-4,9-diol?
The canonical SMILES for (4R,4aS,4bS,7R,9R,10aS)-7-ethenyl-1,1,4a,7-tetramethyl-3,4,4b,5,6,9,10,10a-octahydro-2H-phenanthrene-4,9-diol is C=C[C@]1(C)C=C2[C@H](O)C[C@H]3C(C)(C)CC[C@@H](O)[C@]3(C)[C@H]2CC1.
What is the InChIKey of (4R,4aS,4bS,7R,9R,10aS)-7-ethenyl-1,1,4a,7-tetramethyl-3,4,4b,5,6,9,10,10a-octahydro-2H-phenanthrene-4,9-diol?
The InChIKey is VSBFKAAGKLFVGQ-FPMBYBGASA-N. The full InChI is InChI=1S/C20H32O2/c1-6-19(4)10-7-14-13(12-19)15(21)11-16-18(2,3)9-8-17(22)20(14,16)5/h6,12,14-17,21-22H,1,7-11H2,2-5H3/t14-,15+,16-,17+,19-,20+/m0/s1.
What are the key properties of (4R,4aS,4bS,7R,9R,10aS)-7-ethenyl-1,1,4a,7-tetramethyl-3,4,4b,5,6,9,10,10a-octahydro-2H-phenanthrene-4,9-diol?
(4R,4aS,4bS,7R,9R,10aS)-7-ethenyl-1,1,4a,7-tetramethyl-3,4,4b,5,6,9,10,10a-octahydro-2H-phenanthrene-4,9-diol has a molecular weight of 304.47 g/mol, XLogP of 4.08, 1 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4R,4aS,4bS,7R,9R,10aS)-7-ethenyl-1,1,4a,7-tetramethyl-3,4,4b,5,6,9,10,10a-octahydro-2H-phenanthrene-4,9-diol is sourced from PubChem (CID 163006610), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).