(2S,4aS,4bR)-2-ethenyl-4b,8,8-trimethyl-4,4a,5,6,7,8a,9,10-octahydro-3H-phenanthrene-2,9-diol

C19H30O2 — CID 58669343

IUPAC(2S,4aS,4bR)-2-ethenyl-4b,8,8-trimethyl-4,4a,5,6,7,8a,9,10-octahydro-3H-phenanthrene-2,9-diol
SMILESC=C[C@]1(O)C=C2CC(O)C3C(C)(C)CCC[C@]3(C)[C@H]2CC1
InChIInChI=1S/C19H30O2/c1-5-19(21)10-7-14-13(12-19)11-15(20)16-17(2,3)8-6-9-18(14,16)4/h5,12,14-16,20-21H,1,6-11H2,2-4H3/t14-,15?,16?,18+,19+/m0/s1
InChIKeyYMFCOOLCXCHSOS-LDYSDITHSA-N
MW290.45 g/mol
LogP3.84
Rot. Bonds1

About (2S,4aS,4bR)-2-ethenyl-4b,8,8-trimethyl-4,4a,5,6,7,8a,9,10-octahydro-3H-phenanthrene-2,9-diol

(2S,4aS,4bR)-2-ethenyl-4b,8,8-trimethyl-4,4a,5,6,7,8a,9,10-octahydro-3H-phenanthrene-2,9-diol (PubChem CID 58669343) has the molecular formula C19H30O2 and a molecular weight of 290.45 g/mol. Its IUPAC name is (2S,4aS,4bR)-2-ethenyl-4b,8,8-trimethyl-4,4a,5,6,7,8a,9,10-octahydro-3H-phenanthrene-2,9-diol.

Molecular Properties

Compound Name(2S,4aS,4bR)-2-ethenyl-4b,8,8-trimethyl-4,4a,5,6,7,8a,9,10-octahydro-3H-phenanthrene-2,9-diol
PubChem CID58669343
Molecular FormulaC19H30O2
Molecular Weight290.45 g/mol
Exact Mass290.22
IUPAC Name(2S,4aS,4bR)-2-ethenyl-4b,8,8-trimethyl-4,4a,5,6,7,8a,9,10-octahydro-3H-phenanthrene-2,9-diol
SMILESC=C[C@]1(O)C=C2CC(O)C3C(C)(C)CCC[C@]3(C)[C@H]2CC1
InChIInChI=1S/C19H30O2/c1-5-19(21)10-7-14-13(12-19)11-15(20)16-17(2,3)8-6-9-18(14,16)4/h5,12,14-16,20-21H,1,6-11H2,2-4H3/t14-,15?,16?,18+,19+/m0/s1
InChIKeyYMFCOOLCXCHSOS-LDYSDITHSA-N
XLogP3.84
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.45
LogP ≤ 53.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze (2S,4aS,4bR)-2-ethenyl-4b,8,8-trimethyl-4,4a,5,6,7,8a,9,10-octahydro-3H-phenanthrene-2,9-diol with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S,4aS,4bR)-2-ethenyl-4b,8,8-trimethyl-4,4a,5,6,7,8a,9,10-octahydro-3H-phenanthrene-2,9-diol?
The IUPAC name of (2S,4aS,4bR)-2-ethenyl-4b,8,8-trimethyl-4,4a,5,6,7,8a,9,10-octahydro-3H-phenanthrene-2,9-diol (CID 58669343) is (2S,4aS,4bR)-2-ethenyl-4b,8,8-trimethyl-4,4a,5,6,7,8a,9,10-octahydro-3H-phenanthrene-2,9-diol.
What is the SMILES notation for (2S,4aS,4bR)-2-ethenyl-4b,8,8-trimethyl-4,4a,5,6,7,8a,9,10-octahydro-3H-phenanthrene-2,9-diol?
The canonical SMILES for (2S,4aS,4bR)-2-ethenyl-4b,8,8-trimethyl-4,4a,5,6,7,8a,9,10-octahydro-3H-phenanthrene-2,9-diol is C=C[C@]1(O)C=C2CC(O)C3C(C)(C)CCC[C@]3(C)[C@H]2CC1.
What is the InChIKey of (2S,4aS,4bR)-2-ethenyl-4b,8,8-trimethyl-4,4a,5,6,7,8a,9,10-octahydro-3H-phenanthrene-2,9-diol?
The InChIKey is YMFCOOLCXCHSOS-LDYSDITHSA-N. The full InChI is InChI=1S/C19H30O2/c1-5-19(21)10-7-14-13(12-19)11-15(20)16-17(2,3)8-6-9-18(14,16)4/h5,12,14-16,20-21H,1,6-11H2,2-4H3/t14-,15?,16?,18+,19+/m0/s1.
What are the key properties of (2S,4aS,4bR)-2-ethenyl-4b,8,8-trimethyl-4,4a,5,6,7,8a,9,10-octahydro-3H-phenanthrene-2,9-diol?
(2S,4aS,4bR)-2-ethenyl-4b,8,8-trimethyl-4,4a,5,6,7,8a,9,10-octahydro-3H-phenanthrene-2,9-diol has a molecular weight of 290.45 g/mol, XLogP of 3.84, 1 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4aS,4bR)-2-ethenyl-4b,8,8-trimethyl-4,4a,5,6,7,8a,9,10-octahydro-3H-phenanthrene-2,9-diol is sourced from PubChem (CID 58669343), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).