methyl 2-[(1R,2R)-1,2-dihydroxycyclohexyl]acetate

C9H16O4 — CID 11600811

IUPACmethyl 2-[(1R,2R)-1,2-dihydroxycyclohexyl]acetate
SMILESCOC(=O)C[C@]1(O)CCCC[C@H]1O
InChIInChI=1S/C9H16O4/c1-13-8(11)6-9(12)5-3-2-4-7(9)10/h7,10,12H,2-6H2,1H3/t7-,9-/m1/s1
InChIKeyLBDJXOIKQHYLFQ-VXNVDRBHSA-N
MW188.22 g/mol
LogP0.22
Rot. Bonds2

About methyl 2-[(1R,2R)-1,2-dihydroxycyclohexyl]acetate

methyl 2-[(1R,2R)-1,2-dihydroxycyclohexyl]acetate (PubChem CID 11600811) has the molecular formula C9H16O4 and a molecular weight of 188.22 g/mol. Its IUPAC name is methyl 2-[(1R,2R)-1,2-dihydroxycyclohexyl]acetate.

Molecular Properties

Compound Namemethyl 2-[(1R,2R)-1,2-dihydroxycyclohexyl]acetate
PubChem CID11600811
Molecular FormulaC9H16O4
Molecular Weight188.22 g/mol
Exact Mass188.10
IUPAC Namemethyl 2-[(1R,2R)-1,2-dihydroxycyclohexyl]acetate
SMILESCOC(=O)C[C@]1(O)CCCC[C@H]1O
InChIInChI=1S/C9H16O4/c1-13-8(11)6-9(12)5-3-2-4-7(9)10/h7,10,12H,2-6H2,1H3/t7-,9-/m1/s1
InChIKeyLBDJXOIKQHYLFQ-VXNVDRBHSA-N
XLogP0.22
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500188.22
LogP ≤ 50.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

ethyl 2-(1,2,4,5-tetrahydroxycyclononyl)acetate
CID 141218819
methyl 2-(1-hydroxycyclobutyl)acetate
CID 59069629
1-propylcyclodecane-1,2-diol
CID 173377333
trans-(1R,2S)-1-(2-hydroxyethyl)cyclohexane-1,2-diol
CID 130991462
trans-methyl (1S,2R)-2-hydroxy-1-methylcyclohexane-1-carboxylate
CID 126686787
methyl 2-[1-(aminomethyl)-2-methoxycyclohexyl]acetate
CID 106874714
methyl 2-[1-(cyclopentylmethylsulfinylmethyl)cyclopropyl]acetate
CID 107777736
1-(2-methoxy-2-oxoethyl)cyclopropane-1-carboxylic acid
CID 59620516
methyl 2-[1-(2-methoxy-2-oxoethyl)-3-methylcyclohexyl]acetate
CID 101326115
methyl 2-[1-(aminomethyl)-2,3-dimethylcyclohexyl]acetate
CID 66098305
methyl 2-[(1R,6R)-6-hydroxy-1,3,3-trimethyl-2-methylidenecyclohexyl]acetate
CID 11253130
methyl 8-hydroxyspiro[2.5]octane-2-carboxylate
CID 105441117

Frequently Asked Questions

What is the IUPAC name of methyl 2-[(1R,2R)-1,2-dihydroxycyclohexyl]acetate?
The IUPAC name of methyl 2-[(1R,2R)-1,2-dihydroxycyclohexyl]acetate (CID 11600811) is methyl 2-[(1R,2R)-1,2-dihydroxycyclohexyl]acetate.
What is the SMILES notation for methyl 2-[(1R,2R)-1,2-dihydroxycyclohexyl]acetate?
The canonical SMILES for methyl 2-[(1R,2R)-1,2-dihydroxycyclohexyl]acetate is COC(=O)C[C@]1(O)CCCC[C@H]1O.
What is the InChIKey of methyl 2-[(1R,2R)-1,2-dihydroxycyclohexyl]acetate?
The InChIKey is LBDJXOIKQHYLFQ-VXNVDRBHSA-N. The full InChI is InChI=1S/C9H16O4/c1-13-8(11)6-9(12)5-3-2-4-7(9)10/h7,10,12H,2-6H2,1H3/t7-,9-/m1/s1.
What are the key properties of methyl 2-[(1R,2R)-1,2-dihydroxycyclohexyl]acetate?
methyl 2-[(1R,2R)-1,2-dihydroxycyclohexyl]acetate has a molecular weight of 188.22 g/mol, XLogP of 0.22, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(1R,2R)-1,2-dihydroxycyclohexyl]acetate is sourced from PubChem (CID 11600811), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).