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

C17H22O3 — CID 95585511

IUPAC[(1S,6R)-6-methylcyclohex-3-en-1-yl]methyl 2-(3-methoxyphenyl)acetate
SMILESCOc1cccc(CC(=O)OC[C@H]2CC=CC[C@H]2C)c1
InChIInChI=1S/C17H22O3/c1-13-6-3-4-8-15(13)12-20-17(18)11-14-7-5-9-16(10-14)19-2/h3-5,7,9-10,13,15H,6,8,11-12H2,1-2H3/t13-,15-/m1/s1
InChIKeyZHRAGALHFDDRFS-UKRRQHHQSA-N
MW274.36 g/mol
LogP3.38
Rot. Bonds5

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

[(1S,6R)-6-methylcyclohex-3-en-1-yl]methyl 2-(3-methoxyphenyl)acetate (PubChem CID 95585511) has the molecular formula C17H22O3 and a molecular weight of 274.36 g/mol. Its IUPAC name is [(1S,6R)-6-methylcyclohex-3-en-1-yl]methyl 2-(3-methoxyphenyl)acetate.

Molecular Properties

Compound Name[(1S,6R)-6-methylcyclohex-3-en-1-yl]methyl 2-(3-methoxyphenyl)acetate
PubChem CID95585511
Molecular FormulaC17H22O3
Molecular Weight274.36 g/mol
Exact Mass274.16
IUPAC Name[(1S,6R)-6-methylcyclohex-3-en-1-yl]methyl 2-(3-methoxyphenyl)acetate
SMILESCOc1cccc(CC(=O)OC[C@H]2CC=CC[C@H]2C)c1
InChIInChI=1S/C17H22O3/c1-13-6-3-4-8-15(13)12-20-17(18)11-14-7-5-9-16(10-14)19-2/h3-5,7,9-10,13,15H,6,8,11-12H2,1-2H3/t13-,15-/m1/s1
InChIKeyZHRAGALHFDDRFS-UKRRQHHQSA-N
XLogP3.38
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.36
LogP ≤ 53.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

[2-[(6-methoxynaphthalen-2-yl)methyl-methylamino]-2-oxoethyl] 2-(3-methoxyphenyl)acetate
CID 9346946
1-(azepan-2-yl)-2-(3-methoxyphenyl)ethanone
CID 116582555
[2-(2,6-diethylanilino)-2-oxoethyl] 2-(3-methoxyphenyl)acetate
CID 7840226
N-(2-aminocyclohexyl)-2-(3-methoxyphenyl)-N-methylacetamide
CID 102639186
[2-(4-fluoroanilino)-2-oxoethyl] 2-(3-methoxyphenyl)acetate
CID 7840231
N-[(3R,4R)-4-hydroxypyrrolidin-3-yl]-2-(3-methoxyphenyl)-N-methylacetamide
CID 43596031
acetamide;2-(3-methoxyphenyl)acetyl chloride
CID 158389550
ethyl 2-(3-cyclopropyloxyphenyl)acetate
CID 114522675
[2-(3-chloroanilino)-2-oxoethyl] 2-(3-methoxyphenyl)acetate
CID 7840241
2-(3-methoxyphenyl)-N-(3-methylpiperidin-4-yl)acetamide;hydrochloride
CID 120556859
(3-methoxyphenyl)methyl (2R)-piperidine-2-carboxylate
CID 79034994
(3-methoxyphenyl)methyl (3S,4S)-4-methylpyrrolidine-3-carboxylate
CID 98541212

Frequently Asked Questions

What is the IUPAC name of [(1S,6R)-6-methylcyclohex-3-en-1-yl]methyl 2-(3-methoxyphenyl)acetate?
The IUPAC name of [(1S,6R)-6-methylcyclohex-3-en-1-yl]methyl 2-(3-methoxyphenyl)acetate (CID 95585511) is [(1S,6R)-6-methylcyclohex-3-en-1-yl]methyl 2-(3-methoxyphenyl)acetate.
What is the SMILES notation for [(1S,6R)-6-methylcyclohex-3-en-1-yl]methyl 2-(3-methoxyphenyl)acetate?
The canonical SMILES for [(1S,6R)-6-methylcyclohex-3-en-1-yl]methyl 2-(3-methoxyphenyl)acetate is COc1cccc(CC(=O)OC[C@H]2CC=CC[C@H]2C)c1.
What is the InChIKey of [(1S,6R)-6-methylcyclohex-3-en-1-yl]methyl 2-(3-methoxyphenyl)acetate?
The InChIKey is ZHRAGALHFDDRFS-UKRRQHHQSA-N. The full InChI is InChI=1S/C17H22O3/c1-13-6-3-4-8-15(13)12-20-17(18)11-14-7-5-9-16(10-14)19-2/h3-5,7,9-10,13,15H,6,8,11-12H2,1-2H3/t13-,15-/m1/s1.
What are the key properties of [(1S,6R)-6-methylcyclohex-3-en-1-yl]methyl 2-(3-methoxyphenyl)acetate?
[(1S,6R)-6-methylcyclohex-3-en-1-yl]methyl 2-(3-methoxyphenyl)acetate has a molecular weight of 274.36 g/mol, XLogP of 3.38, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,6R)-6-methylcyclohex-3-en-1-yl]methyl 2-(3-methoxyphenyl)acetate is sourced from PubChem (CID 95585511), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).