(1R,5R,6R,9R)-9-(hydroxymethyl)-11,11-dimethyl-2-methylidenetricyclo[4.3.2.01,5]undecan-3-one

C15H22O2 — CID 162983340

IUPAC(1R,5R,6R,9R)-9-(hydroxymethyl)-11,11-dimethyl-2-methylidenetricyclo[4.3.2.01,5]undecan-3-one
SMILESC=C1C(=O)C[C@@H]2[C@H]3CC[C@@H](CO)[C@]12CC3(C)C
InChIInChI=1S/C15H22O2/c1-9-13(17)6-12-11-5-4-10(7-16)15(9,12)8-14(11,2)3/h10-12,16H,1,4-8H2,2-3H3/t10-,11+,12+,15-/m0/s1
InChIKeyIPNFIJZLKRHDGH-YFCNSXCBSA-N
MW234.34 g/mol
LogP2.57
Rot. Bonds1

About (1R,5R,6R,9R)-9-(hydroxymethyl)-11,11-dimethyl-2-methylidenetricyclo[4.3.2.01,5]undecan-3-one

(1R,5R,6R,9R)-9-(hydroxymethyl)-11,11-dimethyl-2-methylidenetricyclo[4.3.2.01,5]undecan-3-one (PubChem CID 162983340) has the molecular formula C15H22O2 and a molecular weight of 234.34 g/mol. Its IUPAC name is (1R,5R,6R,9R)-9-(hydroxymethyl)-11,11-dimethyl-2-methylidenetricyclo[4.3.2.01,5]undecan-3-one.

Molecular Properties

Compound Name(1R,5R,6R,9R)-9-(hydroxymethyl)-11,11-dimethyl-2-methylidenetricyclo[4.3.2.01,5]undecan-3-one
PubChem CID162983340
Molecular FormulaC15H22O2
Molecular Weight234.34 g/mol
Exact Mass234.16
IUPAC Name(1R,5R,6R,9R)-9-(hydroxymethyl)-11,11-dimethyl-2-methylidenetricyclo[4.3.2.01,5]undecan-3-one
SMILESC=C1C(=O)C[C@@H]2[C@H]3CC[C@@H](CO)[C@]12CC3(C)C
InChIInChI=1S/C15H22O2/c1-9-13(17)6-12-11-5-4-10(7-16)15(9,12)8-14(11,2)3/h10-12,16H,1,4-8H2,2-3H3/t10-,11+,12+,15-/m0/s1
InChIKeyIPNFIJZLKRHDGH-YFCNSXCBSA-N
XLogP2.57
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.34
LogP ≤ 52.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze (1R,5R,6R,9R)-9-(hydroxymethyl)-11,11-dimethyl-2-methylidenetricyclo[4.3.2.01,5]undecan-3-one with MolForge

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Related Compounds

Terrecyclic acid A
CID 14807158
(1S,5R,6S,9R)-11,11-dimethyl-2-methylidene-3-oxotricyclo[4.3.2.01,5]undecane-9-carboxylic acid
CID 14807156
methyl (1R,5S,6S,9S)-11,11-dimethyl-2-methylidene-3-oxotricyclo[4.3.2.01,5]undecane-9-carboxylate
CID 23247890
11,11-Dimethyl-2-methylidene-3-oxotricyclo[4.3.2.01,5]undecane-9-carboxylic acid
CID 5148579
(-)-Terrecyclic acid A
CID 339487
9-(Hydroxymethyl)-11,11-dimethyl-2-methylidenetricyclo[4.3.2.01,5]undecan-3-one
CID 162983339
(3As,4r,7r,7ar)-9,9-dimethyl-3-methylidene-2-oxooctahydro-3a,7-ethanoindene-4-carboxylic acid
CID 128477
Methyl 11,11-dimethyl-2-methylidene-3-oxotricyclo[4.3.2.01,5]undecane-9-carboxylate
CID 14807174
(1R,5S,6S,9S)-9-(hydroxymethyl)-11,11-dimethyl-2-methylidenetricyclo[4.3.2.01,5]undecan-3-one
CID 101985611
(1R,5R,6R,9R)-11,11-dimethyl-2-methylidene-3-oxotricyclo[4.3.2.01,5]undecane-9-carboxylic acid
CID 162890193
(1R,6S,7S)-6-hydroxy-3,3,7-trimethyl-8-methylidenetricyclo[5.4.0.02,9]undecan-10-one
CID 172447333
(1R,7R)-7-(hydroxymethyl)-3,3-dimethyl-8-methylidenetricyclo[5.4.0.02,9]undecan-10-one
CID 172463918

Frequently Asked Questions

What is the IUPAC name of (1R,5R,6R,9R)-9-(hydroxymethyl)-11,11-dimethyl-2-methylidenetricyclo[4.3.2.01,5]undecan-3-one?
The IUPAC name of (1R,5R,6R,9R)-9-(hydroxymethyl)-11,11-dimethyl-2-methylidenetricyclo[4.3.2.01,5]undecan-3-one (CID 162983340) is (1R,5R,6R,9R)-9-(hydroxymethyl)-11,11-dimethyl-2-methylidenetricyclo[4.3.2.01,5]undecan-3-one.
What is the SMILES notation for (1R,5R,6R,9R)-9-(hydroxymethyl)-11,11-dimethyl-2-methylidenetricyclo[4.3.2.01,5]undecan-3-one?
The canonical SMILES for (1R,5R,6R,9R)-9-(hydroxymethyl)-11,11-dimethyl-2-methylidenetricyclo[4.3.2.01,5]undecan-3-one is C=C1C(=O)C[C@@H]2[C@H]3CC[C@@H](CO)[C@]12CC3(C)C.
What is the InChIKey of (1R,5R,6R,9R)-9-(hydroxymethyl)-11,11-dimethyl-2-methylidenetricyclo[4.3.2.01,5]undecan-3-one?
The InChIKey is IPNFIJZLKRHDGH-YFCNSXCBSA-N. The full InChI is InChI=1S/C15H22O2/c1-9-13(17)6-12-11-5-4-10(7-16)15(9,12)8-14(11,2)3/h10-12,16H,1,4-8H2,2-3H3/t10-,11+,12+,15-/m0/s1.
What are the key properties of (1R,5R,6R,9R)-9-(hydroxymethyl)-11,11-dimethyl-2-methylidenetricyclo[4.3.2.01,5]undecan-3-one?
(1R,5R,6R,9R)-9-(hydroxymethyl)-11,11-dimethyl-2-methylidenetricyclo[4.3.2.01,5]undecan-3-one has a molecular weight of 234.34 g/mol, XLogP of 2.57, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,5R,6R,9R)-9-(hydroxymethyl)-11,11-dimethyl-2-methylidenetricyclo[4.3.2.01,5]undecan-3-one is sourced from PubChem (CID 162983340), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).