(4aS,7S)-7-ethenyl-4a-hydroxy-1,1,7-trimethyl-2,3,4,5,6,8-hexahydrophenanthren-9-one

C19H26O2 — CID 102363068

IUPAC(4aS,7S)-7-ethenyl-4a-hydroxy-1,1,7-trimethyl-2,3,4,5,6,8-hexahydrophenanthren-9-one
SMILESC=C[C@@]1(C)CCC2=C(C1)C(=O)C=C1C(C)(C)CCC[C@@]12O
InChIInChI=1S/C19H26O2/c1-5-18(4)10-7-14-13(12-18)15(20)11-16-17(2,3)8-6-9-19(14,16)21/h5,11,21H,1,6-10,12H2,2-4H3/t18-,19-/m0/s1
InChIKeyMMWGIGCGTHYFEV-OALUTQOASA-N
MW286.41 g/mol
LogP4.11
Rot. Bonds1

About (4aS,7S)-7-ethenyl-4a-hydroxy-1,1,7-trimethyl-2,3,4,5,6,8-hexahydrophenanthren-9-one

(4aS,7S)-7-ethenyl-4a-hydroxy-1,1,7-trimethyl-2,3,4,5,6,8-hexahydrophenanthren-9-one (PubChem CID 102363068) has the molecular formula C19H26O2 and a molecular weight of 286.41 g/mol. Its IUPAC name is (4aS,7S)-7-ethenyl-4a-hydroxy-1,1,7-trimethyl-2,3,4,5,6,8-hexahydrophenanthren-9-one.

Molecular Properties

Compound Name(4aS,7S)-7-ethenyl-4a-hydroxy-1,1,7-trimethyl-2,3,4,5,6,8-hexahydrophenanthren-9-one
PubChem CID102363068
Molecular FormulaC19H26O2
Molecular Weight286.41 g/mol
Exact Mass286.19
IUPAC Name(4aS,7S)-7-ethenyl-4a-hydroxy-1,1,7-trimethyl-2,3,4,5,6,8-hexahydrophenanthren-9-one
SMILESC=C[C@@]1(C)CCC2=C(C1)C(=O)C=C1C(C)(C)CCC[C@@]12O
InChIInChI=1S/C19H26O2/c1-5-18(4)10-7-14-13(12-18)15(20)11-16-17(2,3)8-6-9-19(14,16)21/h5,11,21H,1,6-10,12H2,2-4H3/t18-,19-/m0/s1
InChIKeyMMWGIGCGTHYFEV-OALUTQOASA-N
XLogP4.11
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.41
LogP ≤ 54.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(4aS,7R,8R)-7-ethenyl-4a,8-dihydroxy-1,1,7-trimethyl-2,3,4,5,6,8-hexahydrophenanthren-9-one
CID 156581820
(4aR,7R,8R)-7-ethenyl-4a,8-dihydroxy-1,1,7-trimethyl-2,3,4,5,6,8-hexahydrophenanthren-9-one
CID 156581817
7-ethenyl-4a-hydroxy-8-methoxy-1,1,7-trimethyl-2,3,4,5,6,8-hexahydrophenanthren-9-one
CID 163115476
7-ethenyl-4,4,7-trimethyl-1,2,3,5,6,8-hexahydronaphthalene
CID 10536210
(4S,4aS,7R,10aS)-7-ethenyl-4-hydroxy-1-(hydroxymethyl)-4a,7-dimethyl-4,5,6,8,10,10a-hexahydrophenanthrene-3,9-dione
CID 134140387
methyl (1R,4aS,7R,10aR)-7-ethenyl-1,4a,7-trimethyl-9-oxo-2,3,4,5,6,8,10,10a-octahydrophenanthrene-1-carboxylate
CID 11823711
7a-ethenyl-4,4-dimethyl-6,7-dihydro-5H-1-benzofuran-2-one
CID 139480866
(2S,4aS,10R,10aR)-2-ethenyl-4a,10,10a-trihydroxy-2,8,8-trimethyl-3,4,5,6,7,10-hexahydro-1H-phenanthren-9-one
CID 56599465
4a,8,8-trimethyl-4,5,6,7-tetrahydro-3H-naphthalen-2-one
CID 4196639
(1R,4aR,7S)-7-ethenyl-10-hydroxy-1-(hydroxymethyl)-1,4a,7-trimethyl-2,5,6,8-tetrahydrophenanthren-9-one
CID 102339708
(2S)-2-ethenyl-10-hydroxy-2,8,8-trimethyl-1,5,6,7-tetrahydrophenanthrene-3,9-dione
CID 155525805
7-ethenyl-2-hydroxy-1-(hydroxymethyl)-1,4a,7-trimethyl-2,3,4,5,6,8,10,10a-octahydrophenanthren-9-one
CID 72806393

Frequently Asked Questions

What is the IUPAC name of (4aS,7S)-7-ethenyl-4a-hydroxy-1,1,7-trimethyl-2,3,4,5,6,8-hexahydrophenanthren-9-one?
The IUPAC name of (4aS,7S)-7-ethenyl-4a-hydroxy-1,1,7-trimethyl-2,3,4,5,6,8-hexahydrophenanthren-9-one (CID 102363068) is (4aS,7S)-7-ethenyl-4a-hydroxy-1,1,7-trimethyl-2,3,4,5,6,8-hexahydrophenanthren-9-one.
What is the SMILES notation for (4aS,7S)-7-ethenyl-4a-hydroxy-1,1,7-trimethyl-2,3,4,5,6,8-hexahydrophenanthren-9-one?
The canonical SMILES for (4aS,7S)-7-ethenyl-4a-hydroxy-1,1,7-trimethyl-2,3,4,5,6,8-hexahydrophenanthren-9-one is C=C[C@@]1(C)CCC2=C(C1)C(=O)C=C1C(C)(C)CCC[C@@]12O.
What is the InChIKey of (4aS,7S)-7-ethenyl-4a-hydroxy-1,1,7-trimethyl-2,3,4,5,6,8-hexahydrophenanthren-9-one?
The InChIKey is MMWGIGCGTHYFEV-OALUTQOASA-N. The full InChI is InChI=1S/C19H26O2/c1-5-18(4)10-7-14-13(12-18)15(20)11-16-17(2,3)8-6-9-19(14,16)21/h5,11,21H,1,6-10,12H2,2-4H3/t18-,19-/m0/s1.
What are the key properties of (4aS,7S)-7-ethenyl-4a-hydroxy-1,1,7-trimethyl-2,3,4,5,6,8-hexahydrophenanthren-9-one?
(4aS,7S)-7-ethenyl-4a-hydroxy-1,1,7-trimethyl-2,3,4,5,6,8-hexahydrophenanthren-9-one has a molecular weight of 286.41 g/mol, XLogP of 4.11, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4aS,7S)-7-ethenyl-4a-hydroxy-1,1,7-trimethyl-2,3,4,5,6,8-hexahydrophenanthren-9-one is sourced from PubChem (CID 102363068), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).