(1R,3R,5S,6R,10S)-6-hydroxy-5,12,12-trimethyl-4-oxatricyclo[8.2.0.03,5]dodecan-9-one

C14H22O3 — CID 23650099

IUPAC(1R,3R,5S,6R,10S)-6-hydroxy-5,12,12-trimethyl-4-oxatricyclo[8.2.0.03,5]dodecan-9-one
SMILESCC1(C)C[C@@H]2C(=O)CC[C@@H](O)[C@]3(C)O[C@@H]3C[C@H]21
InChIInChI=1S/C14H22O3/c1-13(2)7-8-9(13)6-12-14(3,17-12)11(16)5-4-10(8)15/h8-9,11-12,16H,4-7H2,1-3H3/t8-,9+,11+,12+,14-/m0/s1
InChIKeyIALDDFDKLPTASH-BVPDVSAISA-N
MW238.33 g/mol
LogP1.92
Rot. Bonds

About (1R,3R,5S,6R,10S)-6-hydroxy-5,12,12-trimethyl-4-oxatricyclo[8.2.0.03,5]dodecan-9-one

(1R,3R,5S,6R,10S)-6-hydroxy-5,12,12-trimethyl-4-oxatricyclo[8.2.0.03,5]dodecan-9-one (PubChem CID 23650099) has the molecular formula C14H22O3 and a molecular weight of 238.33 g/mol. Its IUPAC name is (1R,3R,5S,6R,10S)-6-hydroxy-5,12,12-trimethyl-4-oxatricyclo[8.2.0.03,5]dodecan-9-one.

Molecular Properties

Compound Name(1R,3R,5S,6R,10S)-6-hydroxy-5,12,12-trimethyl-4-oxatricyclo[8.2.0.03,5]dodecan-9-one
PubChem CID23650099
Molecular FormulaC14H22O3
Molecular Weight238.33 g/mol
Exact Mass238.16
IUPAC Name(1R,3R,5S,6R,10S)-6-hydroxy-5,12,12-trimethyl-4-oxatricyclo[8.2.0.03,5]dodecan-9-one
SMILESCC1(C)C[C@@H]2C(=O)CC[C@@H](O)[C@]3(C)O[C@@H]3C[C@H]21
InChIInChI=1S/C14H22O3/c1-13(2)7-8-9(13)6-12-14(3,17-12)11(16)5-4-10(8)15/h8-9,11-12,16H,4-7H2,1-3H3/t8-,9+,11+,12+,14-/m0/s1
InChIKeyIALDDFDKLPTASH-BVPDVSAISA-N
XLogP1.92
TPSA49.83 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.33
LogP ≤ 51.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Analyze (1R,3R,5S,6R,10S)-6-hydroxy-5,12,12-trimethyl-4-oxatricyclo[8.2.0.03,5]dodecan-9-one with MolForge

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Related Compounds

(1R,3R,5S,6S,10S)-6-hydroxy-5,12,12-trimethyl-4-oxatricyclo[8.2.0.03,5]dodecan-9-one
CID 102588799
(3R,4S)-4,12,12-trimethyl-9-methylidene-5-oxatricyclo[8.2.0.04,6]dodecan-3-ol
CID 22297359
5-hydroxy-10,10-dimethyl-6-methylidenebicyclo[7.2.0]undecan-2-one
CID 3860435
10,10-dimethylbicyclo[7.2.0]undecan-2-one
CID 91392358
(1R,4S,6S)-4,12,12-trimethyltricyclo[8.2.0.04,6]dodecan-9-one
CID 90336150
12-(hydroxymethyl)-4,12-dimethyl-5-oxatricyclo[8.2.0.04,6]dodecan-9-one
CID 14543516
6,10,10-trimethylbicyclo[7.2.0]undec-5-en-2-one
CID 4033896
(1S,2S,5R,8R,9R)-9-hydroxy-4,4,8-trimethyl-12-oxatricyclo[6.3.1.02,5]dodecan-7-one
CID 42625153
4-propan-2-yl-2-(2,2,5,5-tetramethyloxolan-3-yl)cyclohexan-1-one
CID 114621804
(3aR,7aS)-5,5-dimethyl-3,3a,4,6,7,7a-hexahydro-2H-inden-1-one
CID 131095996
(3aS,6aR)-3,3-dimethyl-3a,4,5,6a-tetrahydro-1H-cyclopenta[c]furan-6-one
CID 71402225
1-[(1R,4S,8S)-10,10-dimethyl-7-methylidene-4-bicyclo[6.2.0]decanyl]ethanone
CID 121415673

Frequently Asked Questions

What is the IUPAC name of (1R,3R,5S,6R,10S)-6-hydroxy-5,12,12-trimethyl-4-oxatricyclo[8.2.0.03,5]dodecan-9-one?
The IUPAC name of (1R,3R,5S,6R,10S)-6-hydroxy-5,12,12-trimethyl-4-oxatricyclo[8.2.0.03,5]dodecan-9-one (CID 23650099) is (1R,3R,5S,6R,10S)-6-hydroxy-5,12,12-trimethyl-4-oxatricyclo[8.2.0.03,5]dodecan-9-one.
What is the SMILES notation for (1R,3R,5S,6R,10S)-6-hydroxy-5,12,12-trimethyl-4-oxatricyclo[8.2.0.03,5]dodecan-9-one?
The canonical SMILES for (1R,3R,5S,6R,10S)-6-hydroxy-5,12,12-trimethyl-4-oxatricyclo[8.2.0.03,5]dodecan-9-one is CC1(C)C[C@@H]2C(=O)CC[C@@H](O)[C@]3(C)O[C@@H]3C[C@H]21.
What is the InChIKey of (1R,3R,5S,6R,10S)-6-hydroxy-5,12,12-trimethyl-4-oxatricyclo[8.2.0.03,5]dodecan-9-one?
The InChIKey is IALDDFDKLPTASH-BVPDVSAISA-N. The full InChI is InChI=1S/C14H22O3/c1-13(2)7-8-9(13)6-12-14(3,17-12)11(16)5-4-10(8)15/h8-9,11-12,16H,4-7H2,1-3H3/t8-,9+,11+,12+,14-/m0/s1.
What are the key properties of (1R,3R,5S,6R,10S)-6-hydroxy-5,12,12-trimethyl-4-oxatricyclo[8.2.0.03,5]dodecan-9-one?
(1R,3R,5S,6R,10S)-6-hydroxy-5,12,12-trimethyl-4-oxatricyclo[8.2.0.03,5]dodecan-9-one has a molecular weight of 238.33 g/mol, XLogP of 1.92, 0 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,3R,5S,6R,10S)-6-hydroxy-5,12,12-trimethyl-4-oxatricyclo[8.2.0.03,5]dodecan-9-one is sourced from PubChem (CID 23650099), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).