benzyl 2-[(1S,2S)-2-acetyloxy-1-hydroxycyclohexyl]acetate

C17H22O5 — CID 24879603

IUPACbenzyl 2-[(1S,2S)-2-acetyloxy-1-hydroxycyclohexyl]acetate
SMILESCC(=O)O[C@H]1CCCC[C@]1(O)CC(=O)OCc1ccccc1
InChIInChI=1S/C17H22O5/c1-13(18)22-15-9-5-6-10-17(15,20)11-16(19)21-12-14-7-3-2-4-8-14/h2-4,7-8,15,20H,5-6,9-12H2,1H3/t15-,17-/m0/s1
InChIKeyDNPBBVIMNZMHAR-RDJZCZTQSA-N
MW306.36 g/mol
LogP2.36
Rot. Bonds5

About benzyl 2-[(1S,2S)-2-acetyloxy-1-hydroxycyclohexyl]acetate

benzyl 2-[(1S,2S)-2-acetyloxy-1-hydroxycyclohexyl]acetate (PubChem CID 24879603) has the molecular formula C17H22O5 and a molecular weight of 306.36 g/mol. Its IUPAC name is benzyl 2-[(1S,2S)-2-acetyloxy-1-hydroxycyclohexyl]acetate.

Molecular Properties

Compound Namebenzyl 2-[(1S,2S)-2-acetyloxy-1-hydroxycyclohexyl]acetate
PubChem CID24879603
Molecular FormulaC17H22O5
Molecular Weight306.36 g/mol
Exact Mass306.15
IUPAC Namebenzyl 2-[(1S,2S)-2-acetyloxy-1-hydroxycyclohexyl]acetate
SMILESCC(=O)O[C@H]1CCCC[C@]1(O)CC(=O)OCc1ccccc1
InChIInChI=1S/C17H22O5/c1-13(18)22-15-9-5-6-10-17(15,20)11-16(19)21-12-14-7-3-2-4-8-14/h2-4,7-8,15,20H,5-6,9-12H2,1H3/t15-,17-/m0/s1
InChIKeyDNPBBVIMNZMHAR-RDJZCZTQSA-N
XLogP2.36
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.36
LogP ≤ 52.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

[(1S,2S)-2-hydroxy-2-phenylcycloheptyl] acetate
CID 164678101
benzyl 2-[1-(methylamino)cyclohexyl]acetate
CID 65240649
benzyl 2-[1-(dihydroxymethyl)cyclopentyl]acetate
CID 123352150
benzyl 2-(4-hydroxy-1,1-dioxothian-4-yl)acetate
CID 117272507
2-[1-hydroxy-2-(4-phenylmethoxyphenyl)cyclohexyl]acetic acid
CID 91366946
[(1R,2R)-2-[3-(bromomethyl)phenyl]-2-hydroxycyclohexyl] acetate
CID 23240222
benzyl acetate
CID 8785
ethyl 2-acetyloxy-1-(2-phenylethyl)cyclopentane-1-carboxylate
CID 69201738
benzyl 2-(2-hydroxy-1-methyl-6-oxocyclohexyl)acetate
CID 101009907
benzyl 2-methylidene-1-(2-oxopropyl)cyclohexane-1-carboxylate
CID 139435565
benzyl 2-hydroxy-1-methylcyclohexane-1-carboxylate
CID 131741828
(3R)-3-(2-oxo-2-phenylmethoxyethyl)piperidine-3-carboxylic acid
CID 124673479

Frequently Asked Questions

What is the IUPAC name of benzyl 2-[(1S,2S)-2-acetyloxy-1-hydroxycyclohexyl]acetate?
The IUPAC name of benzyl 2-[(1S,2S)-2-acetyloxy-1-hydroxycyclohexyl]acetate (CID 24879603) is benzyl 2-[(1S,2S)-2-acetyloxy-1-hydroxycyclohexyl]acetate.
What is the SMILES notation for benzyl 2-[(1S,2S)-2-acetyloxy-1-hydroxycyclohexyl]acetate?
The canonical SMILES for benzyl 2-[(1S,2S)-2-acetyloxy-1-hydroxycyclohexyl]acetate is CC(=O)O[C@H]1CCCC[C@]1(O)CC(=O)OCc1ccccc1.
What is the InChIKey of benzyl 2-[(1S,2S)-2-acetyloxy-1-hydroxycyclohexyl]acetate?
The InChIKey is DNPBBVIMNZMHAR-RDJZCZTQSA-N. The full InChI is InChI=1S/C17H22O5/c1-13(18)22-15-9-5-6-10-17(15,20)11-16(19)21-12-14-7-3-2-4-8-14/h2-4,7-8,15,20H,5-6,9-12H2,1H3/t15-,17-/m0/s1.
What are the key properties of benzyl 2-[(1S,2S)-2-acetyloxy-1-hydroxycyclohexyl]acetate?
benzyl 2-[(1S,2S)-2-acetyloxy-1-hydroxycyclohexyl]acetate has a molecular weight of 306.36 g/mol, XLogP of 2.36, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 2-[(1S,2S)-2-acetyloxy-1-hydroxycyclohexyl]acetate is sourced from PubChem (CID 24879603), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).