(4aR,7S,8aS,10aS)-7-ethenyl-1,1,4a,7-tetramethyl-3,4,6,8,8a,9,10,10a-octahydrophenanthren-2-one

C20H30O — CID 101438013

IUPAC(4aR,7S,8aS,10aS)-7-ethenyl-1,1,4a,7-tetramethyl-3,4,6,8,8a,9,10,10a-octahydrophenanthren-2-one
SMILESC=C[C@@]1(C)CC=C2[C@@H](CC[C@@H]3C(C)(C)C(=O)CC[C@@]23C)C1
InChIInChI=1S/C20H30O/c1-6-19(4)11-9-15-14(13-19)7-8-16-18(2,3)17(21)10-12-20(15,16)5/h6,9,14,16H,1,7-8,10-13H2,2-5H3/t14-,16+,19-,20-/m0/s1
InChIKeyGGLGUPAUBNQEAP-ZXUOCUECSA-N
MW286.46 g/mol
LogP5.32
Rot. Bonds1

About (4aR,7S,8aS,10aS)-7-ethenyl-1,1,4a,7-tetramethyl-3,4,6,8,8a,9,10,10a-octahydrophenanthren-2-one

(4aR,7S,8aS,10aS)-7-ethenyl-1,1,4a,7-tetramethyl-3,4,6,8,8a,9,10,10a-octahydrophenanthren-2-one (PubChem CID 101438013) has the molecular formula C20H30O and a molecular weight of 286.46 g/mol. Its IUPAC name is (4aR,7S,8aS,10aS)-7-ethenyl-1,1,4a,7-tetramethyl-3,4,6,8,8a,9,10,10a-octahydrophenanthren-2-one.

Molecular Properties

Compound Name(4aR,7S,8aS,10aS)-7-ethenyl-1,1,4a,7-tetramethyl-3,4,6,8,8a,9,10,10a-octahydrophenanthren-2-one
PubChem CID101438013
Molecular FormulaC20H30O
Molecular Weight286.46 g/mol
Exact Mass286.23
IUPAC Name(4aR,7S,8aS,10aS)-7-ethenyl-1,1,4a,7-tetramethyl-3,4,6,8,8a,9,10,10a-octahydrophenanthren-2-one
SMILESC=C[C@@]1(C)CC=C2[C@@H](CC[C@@H]3C(C)(C)C(=O)CC[C@@]23C)C1
InChIInChI=1S/C20H30O/c1-6-19(4)11-9-15-14(13-19)7-8-16-18(2,3)17(21)10-12-20(15,16)5/h6,9,14,16H,1,7-8,10-13H2,2-5H3/t14-,16+,19-,20-/m0/s1
InChIKeyGGLGUPAUBNQEAP-ZXUOCUECSA-N
XLogP5.32
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500286.46
LogP ≤ 55.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze (4aR,7S,8aS,10aS)-7-ethenyl-1,1,4a,7-tetramethyl-3,4,6,8,8a,9,10,10a-octahydrophenanthren-2-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (4aR,7S,8aS,10aS)-7-ethenyl-1,1,4a,7-tetramethyl-3,4,6,8,8a,9,10,10a-octahydrophenanthren-2-one?
The IUPAC name of (4aR,7S,8aS,10aS)-7-ethenyl-1,1,4a,7-tetramethyl-3,4,6,8,8a,9,10,10a-octahydrophenanthren-2-one (CID 101438013) is (4aR,7S,8aS,10aS)-7-ethenyl-1,1,4a,7-tetramethyl-3,4,6,8,8a,9,10,10a-octahydrophenanthren-2-one.
What is the SMILES notation for (4aR,7S,8aS,10aS)-7-ethenyl-1,1,4a,7-tetramethyl-3,4,6,8,8a,9,10,10a-octahydrophenanthren-2-one?
The canonical SMILES for (4aR,7S,8aS,10aS)-7-ethenyl-1,1,4a,7-tetramethyl-3,4,6,8,8a,9,10,10a-octahydrophenanthren-2-one is C=C[C@@]1(C)CC=C2[C@@H](CC[C@@H]3C(C)(C)C(=O)CC[C@@]23C)C1.
What is the InChIKey of (4aR,7S,8aS,10aS)-7-ethenyl-1,1,4a,7-tetramethyl-3,4,6,8,8a,9,10,10a-octahydrophenanthren-2-one?
The InChIKey is GGLGUPAUBNQEAP-ZXUOCUECSA-N. The full InChI is InChI=1S/C20H30O/c1-6-19(4)11-9-15-14(13-19)7-8-16-18(2,3)17(21)10-12-20(15,16)5/h6,9,14,16H,1,7-8,10-13H2,2-5H3/t14-,16+,19-,20-/m0/s1.
What are the key properties of (4aR,7S,8aS,10aS)-7-ethenyl-1,1,4a,7-tetramethyl-3,4,6,8,8a,9,10,10a-octahydrophenanthren-2-one?
(4aR,7S,8aS,10aS)-7-ethenyl-1,1,4a,7-tetramethyl-3,4,6,8,8a,9,10,10a-octahydrophenanthren-2-one has a molecular weight of 286.46 g/mol, XLogP of 5.32, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (4aR,7S,8aS,10aS)-7-ethenyl-1,1,4a,7-tetramethyl-3,4,6,8,8a,9,10,10a-octahydrophenanthren-2-one is sourced from PubChem (CID 101438013), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).