(1S)-1-[(1R,2S,5S,6R)-2,5,6-trimethyl-9-methylidene-2-bicyclo[3.3.1]nonanyl]ethane-1,2-diol

C15H26O2 — CID 11118125

IUPAC(1S)-1-[(1R,2S,5S,6R)-2,5,6-trimethyl-9-methylidene-2-bicyclo[3.3.1]nonanyl]ethane-1,2-diol
SMILESC=C1[C@H]2CC[C@@H](C)[C@]1(C)CC[C@]2(C)[C@H](O)CO
InChIInChI=1S/C15H26O2/c1-10-5-6-12-11(2)14(10,3)7-8-15(12,4)13(17)9-16/h10,12-13,16-17H,2,5-9H2,1,3-4H3/t10-,12-,13-,14+,15+/m1/s1
InChIKeyWDLXFYPOVHBBJC-OLOXDWRXSA-N
MW238.37 g/mol
LogP2.75
Rot. Bonds2

About (1S)-1-[(1R,2S,5S,6R)-2,5,6-trimethyl-9-methylidene-2-bicyclo[3.3.1]nonanyl]ethane-1,2-diol

(1S)-1-[(1R,2S,5S,6R)-2,5,6-trimethyl-9-methylidene-2-bicyclo[3.3.1]nonanyl]ethane-1,2-diol (PubChem CID 11118125) has the molecular formula C15H26O2 and a molecular weight of 238.37 g/mol. Its IUPAC name is (1S)-1-[(1R,2S,5S,6R)-2,5,6-trimethyl-9-methylidene-2-bicyclo[3.3.1]nonanyl]ethane-1,2-diol.

Molecular Properties

Compound Name(1S)-1-[(1R,2S,5S,6R)-2,5,6-trimethyl-9-methylidene-2-bicyclo[3.3.1]nonanyl]ethane-1,2-diol
PubChem CID11118125
Molecular FormulaC15H26O2
Molecular Weight238.37 g/mol
Exact Mass238.19
IUPAC Name(1S)-1-[(1R,2S,5S,6R)-2,5,6-trimethyl-9-methylidene-2-bicyclo[3.3.1]nonanyl]ethane-1,2-diol
SMILESC=C1[C@H]2CC[C@@H](C)[C@]1(C)CC[C@]2(C)[C@H](O)CO
InChIInChI=1S/C15H26O2/c1-10-5-6-12-11(2)14(10,3)7-8-15(12,4)13(17)9-16/h10,12-13,16-17H,2,5-9H2,1,3-4H3/t10-,12-,13-,14+,15+/m1/s1
InChIKeyWDLXFYPOVHBBJC-OLOXDWRXSA-N
XLogP2.75
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.37
LogP ≤ 52.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-hydroxy-1-[(1R,2S,5S,6R)-2,5,6-trimethyl-9-methylidene-2-bicyclo[3.3.1]nonanyl]ethanone
CID 162974534
(1R,2R,5S,6R)-6-ethenyl-1,2,6-trimethyl-9-methylidenebicyclo[3.3.1]nonane
CID 22297478
[(1R,2S,4R,5S,8S)-8-[(1S)-1,2-dihydroxyethyl]-4,5,8-trimethyl-9-methylidene-2-bicyclo[3.3.1]nonanyl] 4-methylbenzoate
CID 42636549
(1R,4R)-1-(1,2-dihydroxyethyl)-7,7-dimethylbicyclo[2.2.1]heptan-2-one
CID 15479319
[(1R,4R,5R,6R,8S)-8-(hydroxymethyl)-1-methyl-7-methylidene-4-propan-2-yl-6-bicyclo[3.2.1]octanyl]methanol
CID 134715067
6-(1,2-dihydroxyethyl)-3,6-dimethyl-3,3a,4,5,7,7a-hexahydro-1-benzofuran-2-one
CID 146182262
1,2-dimethyl-4-methylidene-1-prop-1-en-2-ylcyclopentane
CID 20644989
(1S,2S,4R,5S,8R)-8-ethenyl-4,5,8-trimethyl-9-methylidenebicyclo[3.3.1]nonan-2-ol
CID 42636546
(4aR,4bS,7S,8aS,10aR)-7-[(1S)-1,2-dihydroxyethyl]-1,4b,7,10a-tetramethyl-4,4a,5,6,8,8a,9,10-octahydrophenanthren-3-one
CID 163032866
(1S,2S,8R)-2,7,7-trimethyl-6-methylidenetricyclo[6.2.1.01,5]undecane
CID 6427544
2-[(1S,2S,4aR,8aR)-1,2,4a-trimethyl-5-methylidene-3,4,6,7,8,8a-hexahydro-2H-naphthalen-1-yl]ethanol
CID 53255344
(1R)-1-[(2S,4aR,4bS,5S,8aR)-5-hydroxy-2,4b,8,8-tetramethyl-4,4a,5,6,7,8a,9,10-octahydro-3H-phenanthren-2-yl]ethane-1,2-diol
CID 100967714

Frequently Asked Questions

What is the IUPAC name of (1S)-1-[(1R,2S,5S,6R)-2,5,6-trimethyl-9-methylidene-2-bicyclo[3.3.1]nonanyl]ethane-1,2-diol?
The IUPAC name of (1S)-1-[(1R,2S,5S,6R)-2,5,6-trimethyl-9-methylidene-2-bicyclo[3.3.1]nonanyl]ethane-1,2-diol (CID 11118125) is (1S)-1-[(1R,2S,5S,6R)-2,5,6-trimethyl-9-methylidene-2-bicyclo[3.3.1]nonanyl]ethane-1,2-diol.
What is the SMILES notation for (1S)-1-[(1R,2S,5S,6R)-2,5,6-trimethyl-9-methylidene-2-bicyclo[3.3.1]nonanyl]ethane-1,2-diol?
The canonical SMILES for (1S)-1-[(1R,2S,5S,6R)-2,5,6-trimethyl-9-methylidene-2-bicyclo[3.3.1]nonanyl]ethane-1,2-diol is C=C1[C@H]2CC[C@@H](C)[C@]1(C)CC[C@]2(C)[C@H](O)CO.
What is the InChIKey of (1S)-1-[(1R,2S,5S,6R)-2,5,6-trimethyl-9-methylidene-2-bicyclo[3.3.1]nonanyl]ethane-1,2-diol?
The InChIKey is WDLXFYPOVHBBJC-OLOXDWRXSA-N. The full InChI is InChI=1S/C15H26O2/c1-10-5-6-12-11(2)14(10,3)7-8-15(12,4)13(17)9-16/h10,12-13,16-17H,2,5-9H2,1,3-4H3/t10-,12-,13-,14+,15+/m1/s1.
What are the key properties of (1S)-1-[(1R,2S,5S,6R)-2,5,6-trimethyl-9-methylidene-2-bicyclo[3.3.1]nonanyl]ethane-1,2-diol?
(1S)-1-[(1R,2S,5S,6R)-2,5,6-trimethyl-9-methylidene-2-bicyclo[3.3.1]nonanyl]ethane-1,2-diol has a molecular weight of 238.37 g/mol, XLogP of 2.75, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-1-[(1R,2S,5S,6R)-2,5,6-trimethyl-9-methylidene-2-bicyclo[3.3.1]nonanyl]ethane-1,2-diol is sourced from PubChem (CID 11118125), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).