[(1S,2S)-2-methoxycarbonylcyclohexyl] 4-ethoxy-3-methoxybenzoate

C18H24O6 — CID 97332536

IUPAC[(1S,2S)-2-methoxycarbonylcyclohexyl] 4-ethoxy-3-methoxybenzoate
SMILESCCOc1ccc(C(=O)O[C@H]2CCCC[C@@H]2C(=O)OC)cc1OC
InChIInChI=1S/C18H24O6/c1-4-23-15-10-9-12(11-16(15)21-2)17(19)24-14-8-6-5-7-13(14)18(20)22-3/h9-11,13-14H,4-8H2,1-3H3/t13-,14-/m0/s1
InChIKeyDUOOAXGNARNREA-KBPBESRZSA-N
MW336.38 g/mol
LogP2.98
Rot. Bonds6

About [(1S,2S)-2-methoxycarbonylcyclohexyl] 4-ethoxy-3-methoxybenzoate

[(1S,2S)-2-methoxycarbonylcyclohexyl] 4-ethoxy-3-methoxybenzoate (PubChem CID 97332536) has the molecular formula C18H24O6 and a molecular weight of 336.38 g/mol. Its IUPAC name is [(1S,2S)-2-methoxycarbonylcyclohexyl] 4-ethoxy-3-methoxybenzoate.

Molecular Properties

Compound Name[(1S,2S)-2-methoxycarbonylcyclohexyl] 4-ethoxy-3-methoxybenzoate
PubChem CID97332536
Molecular FormulaC18H24O6
Molecular Weight336.38 g/mol
Exact Mass336.16
IUPAC Name[(1S,2S)-2-methoxycarbonylcyclohexyl] 4-ethoxy-3-methoxybenzoate
SMILESCCOc1ccc(C(=O)O[C@H]2CCCC[C@@H]2C(=O)OC)cc1OC
InChIInChI=1S/C18H24O6/c1-4-23-15-10-9-12(11-16(15)21-2)17(19)24-14-8-6-5-7-13(14)18(20)22-3/h9-11,13-14H,4-8H2,1-3H3/t13-,14-/m0/s1
InChIKeyDUOOAXGNARNREA-KBPBESRZSA-N
XLogP2.98
TPSA71.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.38
LogP ≤ 52.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

[2-(3-methoxy-4-phenylmethoxybenzoyl)oxycyclohexyl] 3-methoxy-4-phenylmethoxybenzoate
CID 76808693
[2-(4-hydroxy-3-methoxybenzoyl)oxycyclohexyl] 4-hydroxy-3-methoxybenzoate
CID 67411034
[(2R)-1-(cyclopropylamino)-1-oxopropan-2-yl] 4-ethoxy-3-methoxybenzoate
CID 7811553
N-cyclohexyl-3-ethoxy-4-methoxybenzamide
CID 2992515
N-cycloheptyl-3-ethoxy-4-methoxybenzamide
CID 24539374
propyl 4-ethoxy-3-methoxybenzoate
CID 78907992
methyl 2-[2-(4-ethoxy-3-methoxyphenyl)propyl]cyclopropane-1-carboxylate
CID 83938424
cyclopentyl 4-amino-3-ethoxybenzoate
CID 82057553
(4-aminopiperidin-1-yl)-(4-ethoxy-3-methoxyphenyl)methanone
CID 82043489
4-(2-ethylcyclohexyl)oxy-3-methoxybenzoic acid
CID 63862114
N-cyclohexyl-3,4-diethoxybenzamide
CID 917356
ethane;methyl 4-cyclopentyloxy-3-methoxybenzoate
CID 144796199

Frequently Asked Questions

What is the IUPAC name of [(1S,2S)-2-methoxycarbonylcyclohexyl] 4-ethoxy-3-methoxybenzoate?
The IUPAC name of [(1S,2S)-2-methoxycarbonylcyclohexyl] 4-ethoxy-3-methoxybenzoate (CID 97332536) is [(1S,2S)-2-methoxycarbonylcyclohexyl] 4-ethoxy-3-methoxybenzoate.
What is the SMILES notation for [(1S,2S)-2-methoxycarbonylcyclohexyl] 4-ethoxy-3-methoxybenzoate?
The canonical SMILES for [(1S,2S)-2-methoxycarbonylcyclohexyl] 4-ethoxy-3-methoxybenzoate is CCOc1ccc(C(=O)O[C@H]2CCCC[C@@H]2C(=O)OC)cc1OC.
What is the InChIKey of [(1S,2S)-2-methoxycarbonylcyclohexyl] 4-ethoxy-3-methoxybenzoate?
The InChIKey is DUOOAXGNARNREA-KBPBESRZSA-N. The full InChI is InChI=1S/C18H24O6/c1-4-23-15-10-9-12(11-16(15)21-2)17(19)24-14-8-6-5-7-13(14)18(20)22-3/h9-11,13-14H,4-8H2,1-3H3/t13-,14-/m0/s1.
What are the key properties of [(1S,2S)-2-methoxycarbonylcyclohexyl] 4-ethoxy-3-methoxybenzoate?
[(1S,2S)-2-methoxycarbonylcyclohexyl] 4-ethoxy-3-methoxybenzoate has a molecular weight of 336.38 g/mol, XLogP of 2.98, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,2S)-2-methoxycarbonylcyclohexyl] 4-ethoxy-3-methoxybenzoate is sourced from PubChem (CID 97332536), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).