[(1R,4aS,4bS,7S,10aS)-7-ethenyl-4a,7-dimethyl-1,2,3,4,4b,5,6,8,10,10a-decahydrophenanthren-1-yl]methanol

C19H30O — CID 101288119

IUPAC[(1R,4aS,4bS,7S,10aS)-7-ethenyl-4a,7-dimethyl-1,2,3,4,4b,5,6,8,10,10a-decahydrophenanthren-1-yl]methanol
SMILESC=C[C@@]1(C)CC[C@H]2C(=CC[C@H]3[C@H](CO)CCC[C@]23C)C1
InChIInChI=1S/C19H30O/c1-4-18(2)11-9-17-14(12-18)7-8-16-15(13-20)6-5-10-19(16,17)3/h4,7,15-17,20H,1,5-6,8-13H2,2-3H3/t15-,16-,17-,18-,19-/m0/s1
InChIKeyFSJGMVSGQLKTHP-VMXHOPILSA-N
MW274.45 g/mol
LogP4.72
Rot. Bonds2

About [(1R,4aS,4bS,7S,10aS)-7-ethenyl-4a,7-dimethyl-1,2,3,4,4b,5,6,8,10,10a-decahydrophenanthren-1-yl]methanol

[(1R,4aS,4bS,7S,10aS)-7-ethenyl-4a,7-dimethyl-1,2,3,4,4b,5,6,8,10,10a-decahydrophenanthren-1-yl]methanol (PubChem CID 101288119) has the molecular formula C19H30O and a molecular weight of 274.45 g/mol. Its IUPAC name is [(1R,4aS,4bS,7S,10aS)-7-ethenyl-4a,7-dimethyl-1,2,3,4,4b,5,6,8,10,10a-decahydrophenanthren-1-yl]methanol.

Molecular Properties

Compound Name[(1R,4aS,4bS,7S,10aS)-7-ethenyl-4a,7-dimethyl-1,2,3,4,4b,5,6,8,10,10a-decahydrophenanthren-1-yl]methanol
PubChem CID101288119
Molecular FormulaC19H30O
Molecular Weight274.45 g/mol
Exact Mass274.23
IUPAC Name[(1R,4aS,4bS,7S,10aS)-7-ethenyl-4a,7-dimethyl-1,2,3,4,4b,5,6,8,10,10a-decahydrophenanthren-1-yl]methanol
SMILESC=C[C@@]1(C)CC[C@H]2C(=CC[C@H]3[C@H](CO)CCC[C@]23C)C1
InChIInChI=1S/C19H30O/c1-4-18(2)11-9-17-14(12-18)7-8-16-15(13-20)6-5-10-19(16,17)3/h4,7,15-17,20H,1,5-6,8-13H2,2-3H3/t15-,16-,17-,18-,19-/m0/s1
InChIKeyFSJGMVSGQLKTHP-VMXHOPILSA-N
XLogP4.72
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.45
LogP ≤ 54.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

[(1R,4aS,4bS,7R,10aR)-7-ethenyl-1,4a,7-trimethyl-3,4,4b,5,6,8,10,10a-octahydro-2H-phenanthren-1-yl]methanol
CID 100956191
(2S,4aS,4bR,8aR)-2-ethenyl-2,4b,8,8-tetramethyl-3,4,4a,5,6,7,8a,9-octahydro-1H-phenanthrene
CID 102043795
7-ethenyl-1,4a,7-trimethyl-3,4,4b,5,6,8,10,10a-octahydro-1H-phenanthren-2-one
CID 162848532
(1R,2S,4aR,4bS,7S,10aR)-7-ethenyl-1-(hydroxymethyl)-1,4a,7-trimethyl-3,4,4b,5,6,8,10,10a-octahydro-2H-phenanthren-2-ol
CID 14138914
(1R,4aR)-7-ethenyl-1,4a,7-trimethyl-3,4,4b,5,6,8,10,10a-octahydro-2H-phenanthrene-1-carboxylic acid
CID 22092
(1S,2S,4aS,4bR,7R,10aR)-7-ethenyl-1-(hydroxymethyl)-1,4a,7-trimethyl-3,4,4b,5,6,8,10,10a-octahydro-2H-phenanthren-2-ol
CID 102318640
[(1R,4aR,4bR,7R)-7-ethenyl-1,4a,7-trimethyl-3,4,4b,5,6,8,10,10a-octahydro-2H-phenanthren-1-yl]methyl methanesulfonate
CID 10021838
(1R,4aS,4bS,7S,10aS)-7-ethenyl-4a-(hydroxymethyl)-1,7-dimethyl-3,4,4b,5,6,8,10,10a-octahydro-2H-phenanthrene-1-carboxylic acid
CID 162979013
3-[[(1S,4aS,4bS,7S,10aS)-7-ethenyl-1,4a,7-trimethyl-3,4,4b,5,6,8,10,10a-octahydro-2H-phenanthren-1-yl]methoxy]-3-oxopropanoic acid
CID 162975474
(2R,3S,4R)-2-[[(1S,2S,4aR,4bS,7S,10aR)-7-ethenyl-2-hydroxy-1,4a,7-trimethyl-3,4,4b,5,6,8,10,10a-octahydro-2H-phenanthren-1-yl]methoxy]-6-(hydroxymethyl)-3,4-dihydro-2H-pyran-3,4-diol
CID 137331955
(1R,4aR,4bR,7R,10R,10aR)-7-ethenyl-10-hydroxy-1,4a,7-trimethyl-2-oxo-3,4,4b,5,6,8,10,10a-octahydrophenanthrene-1-carboxylic acid
CID 162842145
methyl (2S,3S,4R,5S,6R)-6-[[(1S,2R,3R,4aR,7S,10aR)-7-ethenyl-2,3-dihydroxy-1,4a,7-trimethyl-3,4,4b,5,6,8,10,10a-octahydro-2H-phenanthren-1-yl]methoxy]-3,4,5-trihydroxyoxane-2-carboxylate
CID 146683085

Frequently Asked Questions

What is the IUPAC name of [(1R,4aS,4bS,7S,10aS)-7-ethenyl-4a,7-dimethyl-1,2,3,4,4b,5,6,8,10,10a-decahydrophenanthren-1-yl]methanol?
The IUPAC name of [(1R,4aS,4bS,7S,10aS)-7-ethenyl-4a,7-dimethyl-1,2,3,4,4b,5,6,8,10,10a-decahydrophenanthren-1-yl]methanol (CID 101288119) is [(1R,4aS,4bS,7S,10aS)-7-ethenyl-4a,7-dimethyl-1,2,3,4,4b,5,6,8,10,10a-decahydrophenanthren-1-yl]methanol.
What is the SMILES notation for [(1R,4aS,4bS,7S,10aS)-7-ethenyl-4a,7-dimethyl-1,2,3,4,4b,5,6,8,10,10a-decahydrophenanthren-1-yl]methanol?
The canonical SMILES for [(1R,4aS,4bS,7S,10aS)-7-ethenyl-4a,7-dimethyl-1,2,3,4,4b,5,6,8,10,10a-decahydrophenanthren-1-yl]methanol is C=C[C@@]1(C)CC[C@H]2C(=CC[C@H]3[C@H](CO)CCC[C@]23C)C1.
What is the InChIKey of [(1R,4aS,4bS,7S,10aS)-7-ethenyl-4a,7-dimethyl-1,2,3,4,4b,5,6,8,10,10a-decahydrophenanthren-1-yl]methanol?
The InChIKey is FSJGMVSGQLKTHP-VMXHOPILSA-N. The full InChI is InChI=1S/C19H30O/c1-4-18(2)11-9-17-14(12-18)7-8-16-15(13-20)6-5-10-19(16,17)3/h4,7,15-17,20H,1,5-6,8-13H2,2-3H3/t15-,16-,17-,18-,19-/m0/s1.
What are the key properties of [(1R,4aS,4bS,7S,10aS)-7-ethenyl-4a,7-dimethyl-1,2,3,4,4b,5,6,8,10,10a-decahydrophenanthren-1-yl]methanol?
[(1R,4aS,4bS,7S,10aS)-7-ethenyl-4a,7-dimethyl-1,2,3,4,4b,5,6,8,10,10a-decahydrophenanthren-1-yl]methanol has a molecular weight of 274.45 g/mol, XLogP of 4.72, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,4aS,4bS,7S,10aS)-7-ethenyl-4a,7-dimethyl-1,2,3,4,4b,5,6,8,10,10a-decahydrophenanthren-1-yl]methanol is sourced from PubChem (CID 101288119), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).