[2-(3-methoxycyclohexyl)-2-oxoethyl] 3a,4,5,6,7,7a-hexahydro-1,3-benzodioxole-5-carboxylate

C17H26O6 — CID 175646617

IUPAC[2-(3-methoxycyclohexyl)-2-oxoethyl] 3a,4,5,6,7,7a-hexahydro-1,3-benzodioxole-5-carboxylate
SMILESCOC1CCCC(C(=O)COC(=O)C2CCC3OCOC3C2)C1
InChIInChI=1S/C17H26O6/c1-20-13-4-2-3-11(7-13)14(18)9-21-17(19)12-5-6-15-16(8-12)23-10-22-15/h11-13,15-16H,2-10H2,1H3
InChIKeyCJDPPJPGBNJCPR-UHFFFAOYSA-N
MW326.39 g/mol
LogP1.85
Rot. Bonds5

About [2-(3-methoxycyclohexyl)-2-oxoethyl] 3a,4,5,6,7,7a-hexahydro-1,3-benzodioxole-5-carboxylate

[2-(3-methoxycyclohexyl)-2-oxoethyl] 3a,4,5,6,7,7a-hexahydro-1,3-benzodioxole-5-carboxylate (PubChem CID 175646617) has the molecular formula C17H26O6 and a molecular weight of 326.39 g/mol. Its IUPAC name is [2-(3-methoxycyclohexyl)-2-oxoethyl] 3a,4,5,6,7,7a-hexahydro-1,3-benzodioxole-5-carboxylate.

Molecular Properties

Compound Name[2-(3-methoxycyclohexyl)-2-oxoethyl] 3a,4,5,6,7,7a-hexahydro-1,3-benzodioxole-5-carboxylate
PubChem CID175646617
Molecular FormulaC17H26O6
Molecular Weight326.39 g/mol
Exact Mass326.17
IUPAC Name[2-(3-methoxycyclohexyl)-2-oxoethyl] 3a,4,5,6,7,7a-hexahydro-1,3-benzodioxole-5-carboxylate
SMILESCOC1CCCC(C(=O)COC(=O)C2CCC3OCOC3C2)C1
InChIInChI=1S/C17H26O6/c1-20-13-4-2-3-11(7-13)14(18)9-21-17(19)12-5-6-15-16(8-12)23-10-22-15/h11-13,15-16H,2-10H2,1H3
InChIKeyCJDPPJPGBNJCPR-UHFFFAOYSA-N
XLogP1.85
TPSA71.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.39
LogP ≤ 51.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [2-(3-methoxycyclohexyl)-2-oxoethyl] 3a,4,5,6,7,7a-hexahydro-1,3-benzodioxole-5-carboxylate?
The IUPAC name of [2-(3-methoxycyclohexyl)-2-oxoethyl] 3a,4,5,6,7,7a-hexahydro-1,3-benzodioxole-5-carboxylate (CID 175646617) is [2-(3-methoxycyclohexyl)-2-oxoethyl] 3a,4,5,6,7,7a-hexahydro-1,3-benzodioxole-5-carboxylate.
What is the SMILES notation for [2-(3-methoxycyclohexyl)-2-oxoethyl] 3a,4,5,6,7,7a-hexahydro-1,3-benzodioxole-5-carboxylate?
The canonical SMILES for [2-(3-methoxycyclohexyl)-2-oxoethyl] 3a,4,5,6,7,7a-hexahydro-1,3-benzodioxole-5-carboxylate is COC1CCCC(C(=O)COC(=O)C2CCC3OCOC3C2)C1.
What is the InChIKey of [2-(3-methoxycyclohexyl)-2-oxoethyl] 3a,4,5,6,7,7a-hexahydro-1,3-benzodioxole-5-carboxylate?
The InChIKey is CJDPPJPGBNJCPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H26O6/c1-20-13-4-2-3-11(7-13)14(18)9-21-17(19)12-5-6-15-16(8-12)23-10-22-15/h11-13,15-16H,2-10H2,1H3.
What are the key properties of [2-(3-methoxycyclohexyl)-2-oxoethyl] 3a,4,5,6,7,7a-hexahydro-1,3-benzodioxole-5-carboxylate?
[2-(3-methoxycyclohexyl)-2-oxoethyl] 3a,4,5,6,7,7a-hexahydro-1,3-benzodioxole-5-carboxylate has a molecular weight of 326.39 g/mol, XLogP of 1.85, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(3-methoxycyclohexyl)-2-oxoethyl] 3a,4,5,6,7,7a-hexahydro-1,3-benzodioxole-5-carboxylate is sourced from PubChem (CID 175646617), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).