[(1R,2R,3R,4R,6S)-4-chloro-3-hydroxy-4,7,7-trimethyl-2-bicyclo[4.1.0]heptanyl] acetate

C12H19ClO3 — CID 23268323

IUPAC[(1R,2R,3R,4R,6S)-4-chloro-3-hydroxy-4,7,7-trimethyl-2-bicyclo[4.1.0]heptanyl] acetate
SMILESCC(=O)O[C@@H]1[C@@H]2[C@H](C[C@@](C)(Cl)[C@@H]1O)C2(C)C
InChIInChI=1S/C12H19ClO3/c1-6(14)16-9-8-7(11(8,2)3)5-12(4,13)10(9)15/h7-10,15H,5H2,1-4H3/t7-,8-,9+,10+,12+/m0/s1
InChIKeyOEBREZQZEQZWNK-DSPMHBFJSA-N
MW246.73 g/mol
LogP1.95
Rot. Bonds1

About [(1R,2R,3R,4R,6S)-4-chloro-3-hydroxy-4,7,7-trimethyl-2-bicyclo[4.1.0]heptanyl] acetate

[(1R,2R,3R,4R,6S)-4-chloro-3-hydroxy-4,7,7-trimethyl-2-bicyclo[4.1.0]heptanyl] acetate (PubChem CID 23268323) has the molecular formula C12H19ClO3 and a molecular weight of 246.73 g/mol. Its IUPAC name is [(1R,2R,3R,4R,6S)-4-chloro-3-hydroxy-4,7,7-trimethyl-2-bicyclo[4.1.0]heptanyl] acetate.

Molecular Properties

Compound Name[(1R,2R,3R,4R,6S)-4-chloro-3-hydroxy-4,7,7-trimethyl-2-bicyclo[4.1.0]heptanyl] acetate
PubChem CID23268323
Molecular FormulaC12H19ClO3
Molecular Weight246.73 g/mol
Exact Mass246.10
IUPAC Name[(1R,2R,3R,4R,6S)-4-chloro-3-hydroxy-4,7,7-trimethyl-2-bicyclo[4.1.0]heptanyl] acetate
SMILESCC(=O)O[C@@H]1[C@@H]2[C@H](C[C@@](C)(Cl)[C@@H]1O)C2(C)C
InChIInChI=1S/C12H19ClO3/c1-6(14)16-9-8-7(11(8,2)3)5-12(4,13)10(9)15/h7-10,15H,5H2,1-4H3/t7-,8-,9+,10+,12+/m0/s1
InChIKeyOEBREZQZEQZWNK-DSPMHBFJSA-N
XLogP1.95
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.73
LogP ≤ 51.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3,3,6,6-tetramethylbicyclo[3.1.0]hexan-2-ol
CID 15025025
(2,3,4,5,6-pentahydroxycyclohexyl) acetate
CID 19814832
(4-methyl-9-pentacyclo[4.3.0.02,4.03,8.05,7]nonanyl) acetate
CID 131855065
[(1S,5R,6S)-7,7-dimethyl-2-methylidene-6-bicyclo[3.1.1]heptanyl] acetate
CID 11127146
[(2S,3S,5R,6R)-2,3,4,5,6-pentachlorocyclohexyl] acetate
CID 101132735
[(1S,2R,3R,5R,7R)-3,8,8-trimethyl-4-oxatricyclo[5.1.0.03,5]octan-2-yl] acetate
CID 23268321
[(1S,3R)-3-acetyl-3,4,4-trimethylcyclopentyl] acetate
CID 15375852
[(2R,3S,5S,6R,7S,8S)-3,5,6-triacetyloxy-7,8-dichloro-2-bicyclo[2.2.2]octanyl] acetate
CID 91526415
[(2R,3S,4S,5S)-5,6-diacetyloxy-3-hydroxy-2-(hydroxymethyl)-2-methyloxan-4-yl] acetate
CID 90443543
[(7R)-5,6,7-triacetyloxy-2,2-dimethyl-3a,4,5,6,7,7a-hexahydro-1,3-benzodioxol-4-yl] acetate
CID 45050308
2-bicyclo[1.1.1]pentanyl acetate
CID 23270357
[(1R,2R,4S,5R)-4,6,6-trimethyl-2-bicyclo[3.1.1]heptanyl] acetate
CID 91752707

Frequently Asked Questions

What is the IUPAC name of [(1R,2R,3R,4R,6S)-4-chloro-3-hydroxy-4,7,7-trimethyl-2-bicyclo[4.1.0]heptanyl] acetate?
The IUPAC name of [(1R,2R,3R,4R,6S)-4-chloro-3-hydroxy-4,7,7-trimethyl-2-bicyclo[4.1.0]heptanyl] acetate (CID 23268323) is [(1R,2R,3R,4R,6S)-4-chloro-3-hydroxy-4,7,7-trimethyl-2-bicyclo[4.1.0]heptanyl] acetate.
What is the SMILES notation for [(1R,2R,3R,4R,6S)-4-chloro-3-hydroxy-4,7,7-trimethyl-2-bicyclo[4.1.0]heptanyl] acetate?
The canonical SMILES for [(1R,2R,3R,4R,6S)-4-chloro-3-hydroxy-4,7,7-trimethyl-2-bicyclo[4.1.0]heptanyl] acetate is CC(=O)O[C@@H]1[C@@H]2[C@H](C[C@@](C)(Cl)[C@@H]1O)C2(C)C.
What is the InChIKey of [(1R,2R,3R,4R,6S)-4-chloro-3-hydroxy-4,7,7-trimethyl-2-bicyclo[4.1.0]heptanyl] acetate?
The InChIKey is OEBREZQZEQZWNK-DSPMHBFJSA-N. The full InChI is InChI=1S/C12H19ClO3/c1-6(14)16-9-8-7(11(8,2)3)5-12(4,13)10(9)15/h7-10,15H,5H2,1-4H3/t7-,8-,9+,10+,12+/m0/s1.
What are the key properties of [(1R,2R,3R,4R,6S)-4-chloro-3-hydroxy-4,7,7-trimethyl-2-bicyclo[4.1.0]heptanyl] acetate?
[(1R,2R,3R,4R,6S)-4-chloro-3-hydroxy-4,7,7-trimethyl-2-bicyclo[4.1.0]heptanyl] acetate has a molecular weight of 246.73 g/mol, XLogP of 1.95, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,2R,3R,4R,6S)-4-chloro-3-hydroxy-4,7,7-trimethyl-2-bicyclo[4.1.0]heptanyl] acetate is sourced from PubChem (CID 23268323), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).