methyl 2-[(1S,6R)-6-hydroxy-3-methylcyclohex-3-en-1-yl]acetate

C10H16O3 — CID 131155991

IUPACmethyl 2-[(1S,6R)-6-hydroxy-3-methylcyclohex-3-en-1-yl]acetate
SMILESCOC(=O)C[C@@H]1CC(C)=CC[C@H]1O
InChIInChI=1S/C10H16O3/c1-7-3-4-9(11)8(5-7)6-10(12)13-2/h3,8-9,11H,4-6H2,1-2H3/t8-,9+/m0/s1
InChIKeyRNIFYNMUPRYRPU-DTWKUNHWSA-N
MW184.24 g/mol
LogP1.27
Rot. Bonds2

About methyl 2-[(1S,6R)-6-hydroxy-3-methylcyclohex-3-en-1-yl]acetate

methyl 2-[(1S,6R)-6-hydroxy-3-methylcyclohex-3-en-1-yl]acetate (PubChem CID 131155991) has the molecular formula C10H16O3 and a molecular weight of 184.24 g/mol. Its IUPAC name is methyl 2-[(1S,6R)-6-hydroxy-3-methylcyclohex-3-en-1-yl]acetate.

Molecular Properties

Compound Namemethyl 2-[(1S,6R)-6-hydroxy-3-methylcyclohex-3-en-1-yl]acetate
PubChem CID131155991
Molecular FormulaC10H16O3
Molecular Weight184.24 g/mol
Exact Mass184.11
IUPAC Namemethyl 2-[(1S,6R)-6-hydroxy-3-methylcyclohex-3-en-1-yl]acetate
SMILESCOC(=O)C[C@@H]1CC(C)=CC[C@H]1O
InChIInChI=1S/C10H16O3/c1-7-3-4-9(11)8(5-7)6-10(12)13-2/h3,8-9,11H,4-6H2,1-2H3/t8-,9+/m0/s1
InChIKeyRNIFYNMUPRYRPU-DTWKUNHWSA-N
XLogP1.27
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500184.24
LogP ≤ 51.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-[(1S,6R)-6-hydroxy-3-methylcyclohex-3-en-1-yl]acetonitrile
CID 130891738
methyl 3-methylcyclopent-3-ene-1-carboxylate
CID 12732838
methyl 2-[(1R,2S)-2-butyl-4-oxocyclopentyl]acetate
CID 54441543
[(1S,6R)-6-(hydroxymethyl)-4-methylcyclohex-3-en-1-yl]methanol
CID 67908983
methyl 2-[2-(2-methoxy-2-oxoethyl)cycloheptyl]acetate
CID 12704967
methyl 2-hydroxy-5-(2-methoxy-2-oxoethyl)cyclopentane-1-carboxylate
CID 122550677
methyl 2-[(3S,4S)-4-(2-methoxy-2-oxoethyl)-1,1-dioxothiolan-3-yl]acetate
CID 6555935
methyl 2-[(2S)-5-oxopyrrolidin-2-yl]acetate
CID 10877378
methyl 2-(4-ethyl-2,3-dihydroxycyclopentyl)acetate
CID 146165035
methyl 2-[(1R,2S,3S)-3-hydroxy-2-pentylcyclopentyl]acetate
CID 11872416
methyl 2-[(1R,2R,3S)-3-hydroxy-2-pentylcyclopentyl]acetate
CID 7001548
1-O-methyl 4-O-[2-[(1S)-4-methylcyclohex-3-en-1-yl]propan-2-yl] butanedioate
CID 101137295

Frequently Asked Questions

What is the IUPAC name of methyl 2-[(1S,6R)-6-hydroxy-3-methylcyclohex-3-en-1-yl]acetate?
The IUPAC name of methyl 2-[(1S,6R)-6-hydroxy-3-methylcyclohex-3-en-1-yl]acetate (CID 131155991) is methyl 2-[(1S,6R)-6-hydroxy-3-methylcyclohex-3-en-1-yl]acetate.
What is the SMILES notation for methyl 2-[(1S,6R)-6-hydroxy-3-methylcyclohex-3-en-1-yl]acetate?
The canonical SMILES for methyl 2-[(1S,6R)-6-hydroxy-3-methylcyclohex-3-en-1-yl]acetate is COC(=O)C[C@@H]1CC(C)=CC[C@H]1O.
What is the InChIKey of methyl 2-[(1S,6R)-6-hydroxy-3-methylcyclohex-3-en-1-yl]acetate?
The InChIKey is RNIFYNMUPRYRPU-DTWKUNHWSA-N. The full InChI is InChI=1S/C10H16O3/c1-7-3-4-9(11)8(5-7)6-10(12)13-2/h3,8-9,11H,4-6H2,1-2H3/t8-,9+/m0/s1.
What are the key properties of methyl 2-[(1S,6R)-6-hydroxy-3-methylcyclohex-3-en-1-yl]acetate?
methyl 2-[(1S,6R)-6-hydroxy-3-methylcyclohex-3-en-1-yl]acetate has a molecular weight of 184.24 g/mol, XLogP of 1.27, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(1S,6R)-6-hydroxy-3-methylcyclohex-3-en-1-yl]acetate is sourced from PubChem (CID 131155991), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).