(3R,4R,5S)-5-hydroxy-3,4,10,11,11-pentamethyltricyclo[5.3.1.01,5]undec-9-en-2-one

C16H24O2 — CID 59094324

IUPAC(3R,4R,5S)-5-hydroxy-3,4,10,11,11-pentamethyltricyclo[5.3.1.01,5]undec-9-en-2-one
SMILESCC1=CCC2C[C@]3(O)[C@H](C)[C@@H](C)C(=O)C13C2(C)C
InChIInChI=1S/C16H24O2/c1-9-6-7-12-8-15(18)11(3)10(2)13(17)16(9,15)14(12,4)5/h6,10-12,18H,7-8H2,1-5H3/t10-,11-,12?,15+,16?/m1/s1
InChIKeyFEHGTAAFFYYRJY-DRQFSCOYSA-N
MW248.37 g/mol
LogP2.95
Rot. Bonds

About (3R,4R,5S)-5-hydroxy-3,4,10,11,11-pentamethyltricyclo[5.3.1.01,5]undec-9-en-2-one

(3R,4R,5S)-5-hydroxy-3,4,10,11,11-pentamethyltricyclo[5.3.1.01,5]undec-9-en-2-one (PubChem CID 59094324) has the molecular formula C16H24O2 and a molecular weight of 248.37 g/mol. Its IUPAC name is (3R,4R,5S)-5-hydroxy-3,4,10,11,11-pentamethyltricyclo[5.3.1.01,5]undec-9-en-2-one.

Molecular Properties

Compound Name(3R,4R,5S)-5-hydroxy-3,4,10,11,11-pentamethyltricyclo[5.3.1.01,5]undec-9-en-2-one
PubChem CID59094324
Molecular FormulaC16H24O2
Molecular Weight248.37 g/mol
Exact Mass248.18
IUPAC Name(3R,4R,5S)-5-hydroxy-3,4,10,11,11-pentamethyltricyclo[5.3.1.01,5]undec-9-en-2-one
SMILESCC1=CCC2C[C@]3(O)[C@H](C)[C@@H](C)C(=O)C13C2(C)C
InChIInChI=1S/C16H24O2/c1-9-6-7-12-8-15(18)11(3)10(2)13(17)16(9,15)14(12,4)5/h6,10-12,18H,7-8H2,1-5H3/t10-,11-,12?,15+,16?/m1/s1
InChIKeyFEHGTAAFFYYRJY-DRQFSCOYSA-N
XLogP2.95
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.37
LogP ≤ 52.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (3R,4R,5S)-5-hydroxy-3,4,10,11,11-pentamethyltricyclo[5.3.1.01,5]undec-9-en-2-one?
The IUPAC name of (3R,4R,5S)-5-hydroxy-3,4,10,11,11-pentamethyltricyclo[5.3.1.01,5]undec-9-en-2-one (CID 59094324) is (3R,4R,5S)-5-hydroxy-3,4,10,11,11-pentamethyltricyclo[5.3.1.01,5]undec-9-en-2-one.
What is the SMILES notation for (3R,4R,5S)-5-hydroxy-3,4,10,11,11-pentamethyltricyclo[5.3.1.01,5]undec-9-en-2-one?
The canonical SMILES for (3R,4R,5S)-5-hydroxy-3,4,10,11,11-pentamethyltricyclo[5.3.1.01,5]undec-9-en-2-one is CC1=CCC2C[C@]3(O)[C@H](C)[C@@H](C)C(=O)C13C2(C)C.
What is the InChIKey of (3R,4R,5S)-5-hydroxy-3,4,10,11,11-pentamethyltricyclo[5.3.1.01,5]undec-9-en-2-one?
The InChIKey is FEHGTAAFFYYRJY-DRQFSCOYSA-N. The full InChI is InChI=1S/C16H24O2/c1-9-6-7-12-8-15(18)11(3)10(2)13(17)16(9,15)14(12,4)5/h6,10-12,18H,7-8H2,1-5H3/t10-,11-,12?,15+,16?/m1/s1.
What are the key properties of (3R,4R,5S)-5-hydroxy-3,4,10,11,11-pentamethyltricyclo[5.3.1.01,5]undec-9-en-2-one?
(3R,4R,5S)-5-hydroxy-3,4,10,11,11-pentamethyltricyclo[5.3.1.01,5]undec-9-en-2-one has a molecular weight of 248.37 g/mol, XLogP of 2.95, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4R,5S)-5-hydroxy-3,4,10,11,11-pentamethyltricyclo[5.3.1.01,5]undec-9-en-2-one is sourced from PubChem (CID 59094324), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).