(2,4-diacetyloxy-5-bromo-3-methylcyclohexyl)methyl acetate

C14H21BrO6 — CID 66603334

IUPAC(2,4-diacetyloxy-5-bromo-3-methylcyclohexyl)methyl acetate
SMILESCC(=O)OCC1CC(Br)C(OC(C)=O)C(C)C1OC(C)=O
InChIInChI=1S/C14H21BrO6/c1-7-13(20-9(3)17)11(6-19-8(2)16)5-12(15)14(7)21-10(4)18/h7,11-14H,5-6H2,1-4H3
InChIKeyICTAPIKFMJLGRM-UHFFFAOYSA-N
MW365.22 g/mol
LogP1.83
Rot. Bonds4

About (2,4-diacetyloxy-5-bromo-3-methylcyclohexyl)methyl acetate

(2,4-diacetyloxy-5-bromo-3-methylcyclohexyl)methyl acetate (PubChem CID 66603334) has the molecular formula C14H21BrO6 and a molecular weight of 365.22 g/mol. Its IUPAC name is (2,4-diacetyloxy-5-bromo-3-methylcyclohexyl)methyl acetate.

Molecular Properties

Compound Name(2,4-diacetyloxy-5-bromo-3-methylcyclohexyl)methyl acetate
PubChem CID66603334
Molecular FormulaC14H21BrO6
Molecular Weight365.22 g/mol
Exact Mass364.05
IUPAC Name(2,4-diacetyloxy-5-bromo-3-methylcyclohexyl)methyl acetate
SMILESCC(=O)OCC1CC(Br)C(OC(C)=O)C(C)C1OC(C)=O
InChIInChI=1S/C14H21BrO6/c1-7-13(20-9(3)17)11(6-19-8(2)16)5-12(15)14(7)21-10(4)18/h7,11-14H,5-6H2,1-4H3
InChIKeyICTAPIKFMJLGRM-UHFFFAOYSA-N
XLogP1.83
TPSA78.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.22
LogP ≤ 51.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

Analyze (2,4-diacetyloxy-5-bromo-3-methylcyclohexyl)methyl acetate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[(1R,2R,3S,4S)-2,3,4,5-tetraacetyloxycyclohexyl]methyl acetate
CID 153447573
[(2R,3S,5R)-5-acetyloxy-2,3,4-trimethylcyclohexyl]methyl acetate
CID 129224577
(5-acetyloxy-2,4-dimethyl-3a,4,5,6,7,7a-hexahydro-1,3-benzoxazol-6-yl)methyl acetate
CID 161120921
[(2R,3S,4S,5S)-3-acetyloxy-4,5-dimethyloxolan-2-yl]methyl acetate
CID 58159411
[(1R,2R,4S)-2,4-dimethylcyclohexyl]methyl acetate
CID 7367089
[(3S,4R,6S)-3,4-diacetyloxy-5,6-dimethyloxan-2-yl]methyl acetate
CID 71155336
(3-acetyloxy-6-bromo-4-fluoro-5-methyloxan-2-yl)methyl acetate
CID 58981665
[(2R,3R,4R)-3,4-diacetyloxy-5-bromooxolan-2-yl]methyl acetate
CID 10903894
(3-acetyloxy-4,5,6-trimethyloxan-2-yl)methyl acetate
CID 70208070
[(2R,5R)-3,4-diacetyloxy-5-(acetyloxymethyl)oxolan-2-yl]methyl acetate
CID 131700350
[(2R,3R,4S,5R)-3,4,5-triacetyloxy-6-bromooxan-2-yl]methyl acetate
CID 11729291
(4-methyl-8-tricyclo[5.2.1.02,6]decanyl)methyl acetate
CID 126489359

Frequently Asked Questions

What is the IUPAC name of (2,4-diacetyloxy-5-bromo-3-methylcyclohexyl)methyl acetate?
The IUPAC name of (2,4-diacetyloxy-5-bromo-3-methylcyclohexyl)methyl acetate (CID 66603334) is (2,4-diacetyloxy-5-bromo-3-methylcyclohexyl)methyl acetate.
What is the SMILES notation for (2,4-diacetyloxy-5-bromo-3-methylcyclohexyl)methyl acetate?
The canonical SMILES for (2,4-diacetyloxy-5-bromo-3-methylcyclohexyl)methyl acetate is CC(=O)OCC1CC(Br)C(OC(C)=O)C(C)C1OC(C)=O.
What is the InChIKey of (2,4-diacetyloxy-5-bromo-3-methylcyclohexyl)methyl acetate?
The InChIKey is ICTAPIKFMJLGRM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21BrO6/c1-7-13(20-9(3)17)11(6-19-8(2)16)5-12(15)14(7)21-10(4)18/h7,11-14H,5-6H2,1-4H3.
What are the key properties of (2,4-diacetyloxy-5-bromo-3-methylcyclohexyl)methyl acetate?
(2,4-diacetyloxy-5-bromo-3-methylcyclohexyl)methyl acetate has a molecular weight of 365.22 g/mol, XLogP of 1.83, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2,4-diacetyloxy-5-bromo-3-methylcyclohexyl)methyl acetate is sourced from PubChem (CID 66603334), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).