(2S,4aR,4bS,8aS)-4b,8,8-trimethyl-2,3,4,4a,5,6,7,8a,9,10-decahydrophenanthren-2-ol

C17H28O — CID 10966872

IUPAC(2S,4aR,4bS,8aS)-4b,8,8-trimethyl-2,3,4,4a,5,6,7,8a,9,10-decahydrophenanthren-2-ol
SMILESCC1(C)CCC[C@]2(C)[C@@H]3CC[C@H](O)C=C3CC[C@@H]12
InChIInChI=1S/C17H28O/c1-16(2)9-4-10-17(3)14-7-6-13(18)11-12(14)5-8-15(16)17/h11,13-15,18H,4-10H2,1-3H3/t13-,14+,15-,17+/m0/s1
InChIKeySOOZMGAVQMDPKJ-QSJFSLAZSA-N
MW248.41 g/mol
LogP4.31
Rot. Bonds

About (2S,4aR,4bS,8aS)-4b,8,8-trimethyl-2,3,4,4a,5,6,7,8a,9,10-decahydrophenanthren-2-ol

(2S,4aR,4bS,8aS)-4b,8,8-trimethyl-2,3,4,4a,5,6,7,8a,9,10-decahydrophenanthren-2-ol (PubChem CID 10966872) has the molecular formula C17H28O and a molecular weight of 248.41 g/mol. Its IUPAC name is (2S,4aR,4bS,8aS)-4b,8,8-trimethyl-2,3,4,4a,5,6,7,8a,9,10-decahydrophenanthren-2-ol.

Molecular Properties

Compound Name(2S,4aR,4bS,8aS)-4b,8,8-trimethyl-2,3,4,4a,5,6,7,8a,9,10-decahydrophenanthren-2-ol
PubChem CID10966872
Molecular FormulaC17H28O
Molecular Weight248.41 g/mol
Exact Mass248.21
IUPAC Name(2S,4aR,4bS,8aS)-4b,8,8-trimethyl-2,3,4,4a,5,6,7,8a,9,10-decahydrophenanthren-2-ol
SMILESCC1(C)CCC[C@]2(C)[C@@H]3CC[C@H](O)C=C3CC[C@@H]12
InChIInChI=1S/C17H28O/c1-16(2)9-4-10-17(3)14-7-6-13(18)11-12(14)5-8-15(16)17/h11,13-15,18H,4-10H2,1-3H3/t13-,14+,15-,17+/m0/s1
InChIKeySOOZMGAVQMDPKJ-QSJFSLAZSA-N
XLogP4.31
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.41
LogP ≤ 54.31
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

(4bS)-4b,8,8-trimethyl-2,3,4,4a,5,6,7,8a,9,10-decahydrophenanthrene
CID 144894862
1-[(2R,4aS,4bR,8aR)-2,4b,8,8-tetramethyl-4,4a,5,6,7,8a,9,10-octahydro-3H-phenanthren-2-yl]ethane-1,2-diol
CID 102051967
(2S,4S,4aR,4bR,8aR)-2-ethenyl-2,4b,8,8-tetramethyl-4,4a,5,6,7,8a,9,10-octahydro-3H-phenanthren-4-ol
CID 162949127
[(1R,4aR,4bS,10aR)-1,4a-dimethyl-7-propan-2-yl-2,3,4,4b,5,6,7,9,10,10a-decahydrophenanthren-1-yl]methanol
CID 21117614
[(1R,4aR,4bR,7R,10aS)-1,4a-dimethyl-7-propan-2-yl-2,3,4,4b,5,6,7,9,10,10a-decahydrophenanthren-1-yl]methanol
CID 124914171
(3S,4aS,4bS,8aS)-3,4b,8,8-tetramethyl-4,4a,5,6,7,8a,9,10-octahydro-3H-phenanthren-2-one
CID 10978226
(2'R,4'aR,4'bR,8'aS)-4'b-(1,3-dioxolan-2-yl)spiro[1,3-dioxolane-2,8'-2,3,4,4a,5,6,7,8a,9,10-decahydrophenanthrene]-2'-ol
CID 11382114
(1S,4aR,4bR)-1,4a-dimethyl-7-propan-2-yl-2,3,4,4b,5,6,7,9,10,10a-decahydrophenanthrene-1-carbaldehyde
CID 54358558
(3aR,3bR,5aR,9aS,9bS)-3b,6,6,9a-tetramethyl-3a,4,5,5a,7,8,9,9b,10,11-decahydronaphtho[1,2-g][1]benzofuran-2-one
CID 162992082
methyl (1R,5aS,9aS,9bR)-6,6,9a-trimethyl-1,4,5,5a,7,8,9,9b-octahydrobenzo[g][2]benzofuran-1-carboxylate
CID 163109245
(4aS,8aS)-1-(hydroxymethyl)-5,5,8a-trimethyl-3,4,4a,6,7,8-hexahydro-1H-naphthalen-2-one
CID 14433373
(1S,4aS,8aS)-1-(hydroxymethyl)-5,5,8a-trimethyl-1,2,3,4,4a,6,7,8-octahydronaphthalen-2-ol
CID 10955280

Frequently Asked Questions

What is the IUPAC name of (2S,4aR,4bS,8aS)-4b,8,8-trimethyl-2,3,4,4a,5,6,7,8a,9,10-decahydrophenanthren-2-ol?
The IUPAC name of (2S,4aR,4bS,8aS)-4b,8,8-trimethyl-2,3,4,4a,5,6,7,8a,9,10-decahydrophenanthren-2-ol (CID 10966872) is (2S,4aR,4bS,8aS)-4b,8,8-trimethyl-2,3,4,4a,5,6,7,8a,9,10-decahydrophenanthren-2-ol.
What is the SMILES notation for (2S,4aR,4bS,8aS)-4b,8,8-trimethyl-2,3,4,4a,5,6,7,8a,9,10-decahydrophenanthren-2-ol?
The canonical SMILES for (2S,4aR,4bS,8aS)-4b,8,8-trimethyl-2,3,4,4a,5,6,7,8a,9,10-decahydrophenanthren-2-ol is CC1(C)CCC[C@]2(C)[C@@H]3CC[C@H](O)C=C3CC[C@@H]12.
What is the InChIKey of (2S,4aR,4bS,8aS)-4b,8,8-trimethyl-2,3,4,4a,5,6,7,8a,9,10-decahydrophenanthren-2-ol?
The InChIKey is SOOZMGAVQMDPKJ-QSJFSLAZSA-N. The full InChI is InChI=1S/C17H28O/c1-16(2)9-4-10-17(3)14-7-6-13(18)11-12(14)5-8-15(16)17/h11,13-15,18H,4-10H2,1-3H3/t13-,14+,15-,17+/m0/s1.
What are the key properties of (2S,4aR,4bS,8aS)-4b,8,8-trimethyl-2,3,4,4a,5,6,7,8a,9,10-decahydrophenanthren-2-ol?
(2S,4aR,4bS,8aS)-4b,8,8-trimethyl-2,3,4,4a,5,6,7,8a,9,10-decahydrophenanthren-2-ol has a molecular weight of 248.41 g/mol, XLogP of 4.31, 0 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4aR,4bS,8aS)-4b,8,8-trimethyl-2,3,4,4a,5,6,7,8a,9,10-decahydrophenanthren-2-ol is sourced from PubChem (CID 10966872), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).