(1S,4S,5R)-5-chloro-4-[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxy-3-oxabicyclo[3.2.0]heptan-2-one

C16H25ClO3 — CID 11087920

IUPAC(1S,4S,5R)-5-chloro-4-[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxy-3-oxabicyclo[3.2.0]heptan-2-one
SMILESCC(C)C1CC[C@@H](C)C[C@H]1O[C@H]1OC(=O)[C@@H]2CC[C@]12Cl
InChIInChI=1S/C16H25ClO3/c1-9(2)11-5-4-10(3)8-13(11)19-15-16(17)7-6-12(16)14(18)20-15/h9-13,15H,4-8H2,1-3H3/t10-,11?,12+,13-,15+,16-/m1/s1
InChIKeyZCCDYPDJOROTBF-CPAOPXTBSA-N
MW300.83 g/mol
LogP3.73
Rot. Bonds3

About (1S,4S,5R)-5-chloro-4-[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxy-3-oxabicyclo[3.2.0]heptan-2-one

(1S,4S,5R)-5-chloro-4-[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxy-3-oxabicyclo[3.2.0]heptan-2-one (PubChem CID 11087920) has the molecular formula C16H25ClO3 and a molecular weight of 300.83 g/mol. Its IUPAC name is (1S,4S,5R)-5-chloro-4-[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxy-3-oxabicyclo[3.2.0]heptan-2-one.

Molecular Properties

Compound Name(1S,4S,5R)-5-chloro-4-[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxy-3-oxabicyclo[3.2.0]heptan-2-one
PubChem CID11087920
Molecular FormulaC16H25ClO3
Molecular Weight300.83 g/mol
Exact Mass300.15
IUPAC Name(1S,4S,5R)-5-chloro-4-[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxy-3-oxabicyclo[3.2.0]heptan-2-one
SMILESCC(C)C1CC[C@@H](C)C[C@H]1O[C@H]1OC(=O)[C@@H]2CC[C@]12Cl
InChIInChI=1S/C16H25ClO3/c1-9(2)11-5-4-10(3)8-13(11)19-15-16(17)7-6-12(16)14(18)20-15/h9-13,15H,4-8H2,1-3H3/t10-,11?,12+,13-,15+,16-/m1/s1
InChIKeyZCCDYPDJOROTBF-CPAOPXTBSA-N
XLogP3.73
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.83
LogP ≤ 53.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (1S,4S,5R)-5-chloro-4-[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxy-3-oxabicyclo[3.2.0]heptan-2-one with MolForge

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Related Compounds

(3S,3aS,9aR)-3a-methyl-3-[(2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxy-3,4,9,9a-tetrahydrobenzo[f][2]benzofuran-1-one
CID 59990981
(3S,3aS,9aR)-3a-methyl-3-[(1S,2R,5S)-5-methyl-2-propan-2-ylcyclohexyl]oxy-3,4,9,9a-tetrahydrobenzo[f][2]benzofuran-1-one;(3R,3aR,9aS)-3a-methyl-3-[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxy-3,4,9,9a-tetrahydrobenzo[f][2]benzofuran-1-one;(3R,3aR,9aS)-3a-methyl-3-[(1S,2R,5S)-5-methyl-2-propan-2-ylcyclohexyl]oxy-3,4,9,9a-tetrahydrobenzo[f][2]benzofuran-1-one;(3S,3aS,9aR)-3a-methyl-3-[(2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxy-3,4,9,9a-tetrahydrobenzo[f][2]benzofuran-1-one
CID 160871106
(1S,2R,4R)-4-methyl-2-[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxy-1-propan-2-ylcyclohexane
CID 142760387
3,4-dichloro-2-(5-methyl-2-propan-2-ylcyclohexyl)oxy-2H-furan-5-one
CID 4049586
(2R)-4-chloro-2-[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxy-2H-furan-5-one
CID 102241496
(2S)-2-[(1R,2S)-5-methyl-2-propan-2-ylcyclohexyl]oxy-2H-furan-5-one
CID 57325346
(2R)-2-[(2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxy-2H-furan-5-one
CID 12889153
(2R)-2-[(1R,2R,5S)-5-methyl-2-propan-2-ylcyclohexyl]oxy-2H-furan-5-one
CID 12037499
2-(5-methyl-2-propan-2-ylcyclohexyl)oxy-2H-furan-5-one
CID 3732429
(3aR,6S,6aS)-6-[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxyspiro[6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxole-2,1'-cyclohexane]-4-one
CID 10904303
(3R,5R)-3-(2-hydroxypropan-2-yl)-5-[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxyoxolan-2-one
CID 11098557
(1S,2R,5S,6S,7R)-6-(benzenesulfinyl)-5-[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxy-4-oxatricyclo[5.2.1.02,6]dec-8-en-3-one
CID 11396246

Frequently Asked Questions

What is the IUPAC name of (1S,4S,5R)-5-chloro-4-[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxy-3-oxabicyclo[3.2.0]heptan-2-one?
The IUPAC name of (1S,4S,5R)-5-chloro-4-[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxy-3-oxabicyclo[3.2.0]heptan-2-one (CID 11087920) is (1S,4S,5R)-5-chloro-4-[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxy-3-oxabicyclo[3.2.0]heptan-2-one.
What is the SMILES notation for (1S,4S,5R)-5-chloro-4-[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxy-3-oxabicyclo[3.2.0]heptan-2-one?
The canonical SMILES for (1S,4S,5R)-5-chloro-4-[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxy-3-oxabicyclo[3.2.0]heptan-2-one is CC(C)C1CC[C@@H](C)C[C@H]1O[C@H]1OC(=O)[C@@H]2CC[C@]12Cl.
What is the InChIKey of (1S,4S,5R)-5-chloro-4-[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxy-3-oxabicyclo[3.2.0]heptan-2-one?
The InChIKey is ZCCDYPDJOROTBF-CPAOPXTBSA-N. The full InChI is InChI=1S/C16H25ClO3/c1-9(2)11-5-4-10(3)8-13(11)19-15-16(17)7-6-12(16)14(18)20-15/h9-13,15H,4-8H2,1-3H3/t10-,11?,12+,13-,15+,16-/m1/s1.
What are the key properties of (1S,4S,5R)-5-chloro-4-[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxy-3-oxabicyclo[3.2.0]heptan-2-one?
(1S,4S,5R)-5-chloro-4-[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxy-3-oxabicyclo[3.2.0]heptan-2-one has a molecular weight of 300.83 g/mol, XLogP of 3.73, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,4S,5R)-5-chloro-4-[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxy-3-oxabicyclo[3.2.0]heptan-2-one is sourced from PubChem (CID 11087920), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).