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

C20H32O2 — CID 10447785

IUPAC(3S,4R,4aS,4bS,7R,10aS)-7-ethenyl-1,1,4a,7-tetramethyl-3,4,4b,5,6,9,10,10a-octahydro-2H-phenanthrene-3,4-diol
SMILESC=C[C@]1(C)C=C2CC[C@H]3C(C)(C)C[C@H](O)[C@H](O)[C@]3(C)[C@H]2CC1
InChIInChI=1S/C20H32O2/c1-6-19(4)10-9-14-13(11-19)7-8-16-18(2,3)12-15(21)17(22)20(14,16)5/h6,11,14-17,21-22H,1,7-10,12H2,2-5H3/t14-,15-,16-,17-,19-,20+/m0/s1
InChIKeyOXIPJTAOVDZSNN-BUJXUYPKSA-N
MW304.47 g/mol
LogP4.08
Rot. Bonds1

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

(3S,4R,4aS,4bS,7R,10aS)-7-ethenyl-1,1,4a,7-tetramethyl-3,4,4b,5,6,9,10,10a-octahydro-2H-phenanthrene-3,4-diol (PubChem CID 10447785) has the molecular formula C20H32O2 and a molecular weight of 304.47 g/mol. Its IUPAC name is (3S,4R,4aS,4bS,7R,10aS)-7-ethenyl-1,1,4a,7-tetramethyl-3,4,4b,5,6,9,10,10a-octahydro-2H-phenanthrene-3,4-diol.

Molecular Properties

Compound Name(3S,4R,4aS,4bS,7R,10aS)-7-ethenyl-1,1,4a,7-tetramethyl-3,4,4b,5,6,9,10,10a-octahydro-2H-phenanthrene-3,4-diol
PubChem CID10447785
Molecular FormulaC20H32O2
Molecular Weight304.47 g/mol
Exact Mass304.24
IUPAC Name(3S,4R,4aS,4bS,7R,10aS)-7-ethenyl-1,1,4a,7-tetramethyl-3,4,4b,5,6,9,10,10a-octahydro-2H-phenanthrene-3,4-diol
SMILESC=C[C@]1(C)C=C2CC[C@H]3C(C)(C)C[C@H](O)[C@H](O)[C@]3(C)[C@H]2CC1
InChIInChI=1S/C20H32O2/c1-6-19(4)10-9-14-13(11-19)7-8-16-18(2,3)12-15(21)17(22)20(14,16)5/h6,11,14-17,21-22H,1,7-10,12H2,2-5H3/t14-,15-,16-,17-,19-,20+/m0/s1
InChIKeyOXIPJTAOVDZSNN-BUJXUYPKSA-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 (3S,4R,4aS,4bS,7R,10aS)-7-ethenyl-1,1,4a,7-tetramethyl-3,4,4b,5,6,9,10,10a-octahydro-2H-phenanthrene-3,4-diol with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3S,4R,4aS,4bS,7R,10aS)-7-ethenyl-1,1,4a,7-tetramethyl-3,4,4b,5,6,9,10,10a-octahydro-2H-phenanthrene-3,4-diol?
The IUPAC name of (3S,4R,4aS,4bS,7R,10aS)-7-ethenyl-1,1,4a,7-tetramethyl-3,4,4b,5,6,9,10,10a-octahydro-2H-phenanthrene-3,4-diol (CID 10447785) is (3S,4R,4aS,4bS,7R,10aS)-7-ethenyl-1,1,4a,7-tetramethyl-3,4,4b,5,6,9,10,10a-octahydro-2H-phenanthrene-3,4-diol.
What is the SMILES notation for (3S,4R,4aS,4bS,7R,10aS)-7-ethenyl-1,1,4a,7-tetramethyl-3,4,4b,5,6,9,10,10a-octahydro-2H-phenanthrene-3,4-diol?
The canonical SMILES for (3S,4R,4aS,4bS,7R,10aS)-7-ethenyl-1,1,4a,7-tetramethyl-3,4,4b,5,6,9,10,10a-octahydro-2H-phenanthrene-3,4-diol is C=C[C@]1(C)C=C2CC[C@H]3C(C)(C)C[C@H](O)[C@H](O)[C@]3(C)[C@H]2CC1.
What is the InChIKey of (3S,4R,4aS,4bS,7R,10aS)-7-ethenyl-1,1,4a,7-tetramethyl-3,4,4b,5,6,9,10,10a-octahydro-2H-phenanthrene-3,4-diol?
The InChIKey is OXIPJTAOVDZSNN-BUJXUYPKSA-N. The full InChI is InChI=1S/C20H32O2/c1-6-19(4)10-9-14-13(11-19)7-8-16-18(2,3)12-15(21)17(22)20(14,16)5/h6,11,14-17,21-22H,1,7-10,12H2,2-5H3/t14-,15-,16-,17-,19-,20+/m0/s1.
What are the key properties of (3S,4R,4aS,4bS,7R,10aS)-7-ethenyl-1,1,4a,7-tetramethyl-3,4,4b,5,6,9,10,10a-octahydro-2H-phenanthrene-3,4-diol?
(3S,4R,4aS,4bS,7R,10aS)-7-ethenyl-1,1,4a,7-tetramethyl-3,4,4b,5,6,9,10,10a-octahydro-2H-phenanthrene-3,4-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 (3S,4R,4aS,4bS,7R,10aS)-7-ethenyl-1,1,4a,7-tetramethyl-3,4,4b,5,6,9,10,10a-octahydro-2H-phenanthrene-3,4-diol is sourced from PubChem (CID 10447785), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).