(2S,4bR,7R,8aR,9S,10aR)-7-ethenyl-1,1,4b,7-tetramethyl-3,5,6,8,8a,9,10,10a-octahydro-2H-phenanthrene-2,9-diol

C20H32O2 — CID 90670338

IUPAC(2S,4bR,7R,8aR,9S,10aR)-7-ethenyl-1,1,4b,7-tetramethyl-3,5,6,8,8a,9,10,10a-octahydro-2H-phenanthrene-2,9-diol
SMILESC=C[C@]1(C)CC[C@@]2(C)C3=CC[C@H](O)C(C)(C)[C@@H]3C[C@H](O)[C@@H]2C1
InChIInChI=1S/C20H32O2/c1-6-19(4)9-10-20(5)13-7-8-17(22)18(2,3)14(13)11-16(21)15(20)12-19/h6-7,14-17,21-22H,1,8-12H2,2-5H3/t14-,15+,16+,17+,19-,20+/m1/s1
InChIKeyIKYRTDCRZLGSRA-JRNUACSKSA-N
MW304.47 g/mol
LogP4.08
Rot. Bonds1

About (2S,4bR,7R,8aR,9S,10aR)-7-ethenyl-1,1,4b,7-tetramethyl-3,5,6,8,8a,9,10,10a-octahydro-2H-phenanthrene-2,9-diol

(2S,4bR,7R,8aR,9S,10aR)-7-ethenyl-1,1,4b,7-tetramethyl-3,5,6,8,8a,9,10,10a-octahydro-2H-phenanthrene-2,9-diol (PubChem CID 90670338) has the molecular formula C20H32O2 and a molecular weight of 304.47 g/mol. Its IUPAC name is (2S,4bR,7R,8aR,9S,10aR)-7-ethenyl-1,1,4b,7-tetramethyl-3,5,6,8,8a,9,10,10a-octahydro-2H-phenanthrene-2,9-diol.

Molecular Properties

Compound Name(2S,4bR,7R,8aR,9S,10aR)-7-ethenyl-1,1,4b,7-tetramethyl-3,5,6,8,8a,9,10,10a-octahydro-2H-phenanthrene-2,9-diol
PubChem CID90670338
Molecular FormulaC20H32O2
Molecular Weight304.47 g/mol
Exact Mass304.24
IUPAC Name(2S,4bR,7R,8aR,9S,10aR)-7-ethenyl-1,1,4b,7-tetramethyl-3,5,6,8,8a,9,10,10a-octahydro-2H-phenanthrene-2,9-diol
SMILESC=C[C@]1(C)CC[C@@]2(C)C3=CC[C@H](O)C(C)(C)[C@@H]3C[C@H](O)[C@@H]2C1
InChIInChI=1S/C20H32O2/c1-6-19(4)9-10-20(5)13-7-8-17(22)18(2,3)14(13)11-16(21)15(20)12-19/h6-7,14-17,21-22H,1,8-12H2,2-5H3/t14-,15+,16+,17+,19-,20+/m1/s1
InChIKeyIKYRTDCRZLGSRA-JRNUACSKSA-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 (2S,4bR,7R,8aR,9S,10aR)-7-ethenyl-1,1,4b,7-tetramethyl-3,5,6,8,8a,9,10,10a-octahydro-2H-phenanthrene-2,9-diol with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S,4bR,7R,8aR,9S,10aR)-7-ethenyl-1,1,4b,7-tetramethyl-3,5,6,8,8a,9,10,10a-octahydro-2H-phenanthrene-2,9-diol?
The IUPAC name of (2S,4bR,7R,8aR,9S,10aR)-7-ethenyl-1,1,4b,7-tetramethyl-3,5,6,8,8a,9,10,10a-octahydro-2H-phenanthrene-2,9-diol (CID 90670338) is (2S,4bR,7R,8aR,9S,10aR)-7-ethenyl-1,1,4b,7-tetramethyl-3,5,6,8,8a,9,10,10a-octahydro-2H-phenanthrene-2,9-diol.
What is the SMILES notation for (2S,4bR,7R,8aR,9S,10aR)-7-ethenyl-1,1,4b,7-tetramethyl-3,5,6,8,8a,9,10,10a-octahydro-2H-phenanthrene-2,9-diol?
The canonical SMILES for (2S,4bR,7R,8aR,9S,10aR)-7-ethenyl-1,1,4b,7-tetramethyl-3,5,6,8,8a,9,10,10a-octahydro-2H-phenanthrene-2,9-diol is C=C[C@]1(C)CC[C@@]2(C)C3=CC[C@H](O)C(C)(C)[C@@H]3C[C@H](O)[C@@H]2C1.
What is the InChIKey of (2S,4bR,7R,8aR,9S,10aR)-7-ethenyl-1,1,4b,7-tetramethyl-3,5,6,8,8a,9,10,10a-octahydro-2H-phenanthrene-2,9-diol?
The InChIKey is IKYRTDCRZLGSRA-JRNUACSKSA-N. The full InChI is InChI=1S/C20H32O2/c1-6-19(4)9-10-20(5)13-7-8-17(22)18(2,3)14(13)11-16(21)15(20)12-19/h6-7,14-17,21-22H,1,8-12H2,2-5H3/t14-,15+,16+,17+,19-,20+/m1/s1.
What are the key properties of (2S,4bR,7R,8aR,9S,10aR)-7-ethenyl-1,1,4b,7-tetramethyl-3,5,6,8,8a,9,10,10a-octahydro-2H-phenanthrene-2,9-diol?
(2S,4bR,7R,8aR,9S,10aR)-7-ethenyl-1,1,4b,7-tetramethyl-3,5,6,8,8a,9,10,10a-octahydro-2H-phenanthrene-2,9-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 (2S,4bR,7R,8aR,9S,10aR)-7-ethenyl-1,1,4b,7-tetramethyl-3,5,6,8,8a,9,10,10a-octahydro-2H-phenanthrene-2,9-diol is sourced from PubChem (CID 90670338), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).