7-ethenyl-5-hydroxy-1,1,7-trimethyl-3,4,4a,5,6,8,10,10a-octahydro-2H-phenanthren-9-one

C19H28O2 — CID 14191462

IUPAC7-ethenyl-5-hydroxy-1,1,7-trimethyl-3,4,4a,5,6,8,10,10a-octahydro-2H-phenanthren-9-one
SMILESC=CC1(C)CC2=C(C(O)C1)C1CCCC(C)(C)C1CC2=O
InChIInChI=1S/C19H28O2/c1-5-19(4)10-13-15(20)9-14-12(17(13)16(21)11-19)7-6-8-18(14,2)3/h5,12,14,16,21H,1,6-11H2,2-4H3
InChIKeyAIBBWOAHJMGWDA-UHFFFAOYSA-N
MW288.43 g/mol
LogP4.05
Rot. Bonds1

About 7-ethenyl-5-hydroxy-1,1,7-trimethyl-3,4,4a,5,6,8,10,10a-octahydro-2H-phenanthren-9-one

7-ethenyl-5-hydroxy-1,1,7-trimethyl-3,4,4a,5,6,8,10,10a-octahydro-2H-phenanthren-9-one (PubChem CID 14191462) has the molecular formula C19H28O2 and a molecular weight of 288.43 g/mol. Its IUPAC name is 7-ethenyl-5-hydroxy-1,1,7-trimethyl-3,4,4a,5,6,8,10,10a-octahydro-2H-phenanthren-9-one.

Molecular Properties

Compound Name7-ethenyl-5-hydroxy-1,1,7-trimethyl-3,4,4a,5,6,8,10,10a-octahydro-2H-phenanthren-9-one
PubChem CID14191462
Molecular FormulaC19H28O2
Molecular Weight288.43 g/mol
Exact Mass288.21
IUPAC Name7-ethenyl-5-hydroxy-1,1,7-trimethyl-3,4,4a,5,6,8,10,10a-octahydro-2H-phenanthren-9-one
SMILESC=CC1(C)CC2=C(C(O)C1)C1CCCC(C)(C)C1CC2=O
InChIInChI=1S/C19H28O2/c1-5-19(4)10-13-15(20)9-14-12(17(13)16(21)11-19)7-6-8-18(14,2)3/h5,12,14,16,21H,1,6-11H2,2-4H3
InChIKeyAIBBWOAHJMGWDA-UHFFFAOYSA-N
XLogP4.05
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.43
LogP ≤ 54.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 7-ethenyl-5-hydroxy-1,1,7-trimethyl-3,4,4a,5,6,8,10,10a-octahydro-2H-phenanthren-9-one?
The IUPAC name of 7-ethenyl-5-hydroxy-1,1,7-trimethyl-3,4,4a,5,6,8,10,10a-octahydro-2H-phenanthren-9-one (CID 14191462) is 7-ethenyl-5-hydroxy-1,1,7-trimethyl-3,4,4a,5,6,8,10,10a-octahydro-2H-phenanthren-9-one.
What is the SMILES notation for 7-ethenyl-5-hydroxy-1,1,7-trimethyl-3,4,4a,5,6,8,10,10a-octahydro-2H-phenanthren-9-one?
The canonical SMILES for 7-ethenyl-5-hydroxy-1,1,7-trimethyl-3,4,4a,5,6,8,10,10a-octahydro-2H-phenanthren-9-one is C=CC1(C)CC2=C(C(O)C1)C1CCCC(C)(C)C1CC2=O.
What is the InChIKey of 7-ethenyl-5-hydroxy-1,1,7-trimethyl-3,4,4a,5,6,8,10,10a-octahydro-2H-phenanthren-9-one?
The InChIKey is AIBBWOAHJMGWDA-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H28O2/c1-5-19(4)10-13-15(20)9-14-12(17(13)16(21)11-19)7-6-8-18(14,2)3/h5,12,14,16,21H,1,6-11H2,2-4H3.
What are the key properties of 7-ethenyl-5-hydroxy-1,1,7-trimethyl-3,4,4a,5,6,8,10,10a-octahydro-2H-phenanthren-9-one?
7-ethenyl-5-hydroxy-1,1,7-trimethyl-3,4,4a,5,6,8,10,10a-octahydro-2H-phenanthren-9-one has a molecular weight of 288.43 g/mol, XLogP of 4.05, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 7-ethenyl-5-hydroxy-1,1,7-trimethyl-3,4,4a,5,6,8,10,10a-octahydro-2H-phenanthren-9-one is sourced from PubChem (CID 14191462), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).