[(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

Tangeretin
CID 68077
Nobiletin
CID 72344
Veratric Acid
CID 7121
Eugenyl benzoate
CID 62362
Vanillin isobutyrate
CID 539829
Vanillin acetate
CID 61229
Methyl Vanillate
CID 19844
3',4'-Dimethoxyflavone
CID 688674
Pentamethylquercetin
CID 97332
Isovanillic Acid
CID 12575
Methyl 3,4,5-trimethoxybenzoate
CID 15956
Ethyl vanillate
CID 12038

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).