2-(2-cyclohexylacetyl)-3-[(2-ethylcyclopentyl)methyl]-6-[2-(3-methoxyphenyl)acetyl]-10-oxatricyclo[5.2.1.01,5]dec-8-en-4-one

C34H44O5 — CID 58189963

IUPAC2-(2-cyclohexylacetyl)-3-[(2-ethylcyclopentyl)methyl]-6-[2-(3-methoxyphenyl)acetyl]-10-oxatricyclo[5.2.1.01,5]dec-8-en-4-one
SMILESCCC1CCCC1CC1C(=O)C2C(C(=O)Cc3cccc(OC)c3)C3C=CC2(O3)C1C(=O)CC1CCCCC1
InChIInChI=1S/C34H44O5/c1-3-23-12-8-13-24(23)20-26-31(28(36)18-21-9-5-4-6-10-21)34-16-15-29(39-34)30(32(34)33(26)37)27(35)19-22-11-7-14-25(17-22)38-2/h7,11,14-17,21,23-24,26,29-32H,3-6,8-10,12-13,18-20H2,1-2H3
InChIKeyNCQHKGWGYAMJJD-UHFFFAOYSA-N
MW532.72 g/mol
LogP6.32
Rot. Bonds10

About 2-(2-cyclohexylacetyl)-3-[(2-ethylcyclopentyl)methyl]-6-[2-(3-methoxyphenyl)acetyl]-10-oxatricyclo[5.2.1.01,5]dec-8-en-4-one

2-(2-cyclohexylacetyl)-3-[(2-ethylcyclopentyl)methyl]-6-[2-(3-methoxyphenyl)acetyl]-10-oxatricyclo[5.2.1.01,5]dec-8-en-4-one (PubChem CID 58189963) has the molecular formula C34H44O5 and a molecular weight of 532.72 g/mol. Its IUPAC name is 2-(2-cyclohexylacetyl)-3-[(2-ethylcyclopentyl)methyl]-6-[2-(3-methoxyphenyl)acetyl]-10-oxatricyclo[5.2.1.01,5]dec-8-en-4-one.

Molecular Properties

Compound Name2-(2-cyclohexylacetyl)-3-[(2-ethylcyclopentyl)methyl]-6-[2-(3-methoxyphenyl)acetyl]-10-oxatricyclo[5.2.1.01,5]dec-8-en-4-one
PubChem CID58189963
Molecular FormulaC34H44O5
Molecular Weight532.72 g/mol
Exact Mass532.32
IUPAC Name2-(2-cyclohexylacetyl)-3-[(2-ethylcyclopentyl)methyl]-6-[2-(3-methoxyphenyl)acetyl]-10-oxatricyclo[5.2.1.01,5]dec-8-en-4-one
SMILESCCC1CCCC1CC1C(=O)C2C(C(=O)Cc3cccc(OC)c3)C3C=CC2(O3)C1C(=O)CC1CCCCC1
InChIInChI=1S/C34H44O5/c1-3-23-12-8-13-24(23)20-26-31(28(36)18-21-9-5-4-6-10-21)34-16-15-29(39-34)30(32(34)33(26)37)27(35)19-22-11-7-14-25(17-22)38-2/h7,11,14-17,21,23-24,26,29-32H,3-6,8-10,12-13,18-20H2,1-2H3
InChIKeyNCQHKGWGYAMJJD-UHFFFAOYSA-N
XLogP6.32
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500532.72
LogP ≤ 56.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(2-cyclohexylacetyl)-3-[(2-ethylcyclopentyl)methyl]-6-[2-(3-methoxyphenyl)acetyl]-10-oxatricyclo[5.2.1.01,5]dec-8-en-4-one?
The IUPAC name of 2-(2-cyclohexylacetyl)-3-[(2-ethylcyclopentyl)methyl]-6-[2-(3-methoxyphenyl)acetyl]-10-oxatricyclo[5.2.1.01,5]dec-8-en-4-one (CID 58189963) is 2-(2-cyclohexylacetyl)-3-[(2-ethylcyclopentyl)methyl]-6-[2-(3-methoxyphenyl)acetyl]-10-oxatricyclo[5.2.1.01,5]dec-8-en-4-one.
What is the SMILES notation for 2-(2-cyclohexylacetyl)-3-[(2-ethylcyclopentyl)methyl]-6-[2-(3-methoxyphenyl)acetyl]-10-oxatricyclo[5.2.1.01,5]dec-8-en-4-one?
The canonical SMILES for 2-(2-cyclohexylacetyl)-3-[(2-ethylcyclopentyl)methyl]-6-[2-(3-methoxyphenyl)acetyl]-10-oxatricyclo[5.2.1.01,5]dec-8-en-4-one is CCC1CCCC1CC1C(=O)C2C(C(=O)Cc3cccc(OC)c3)C3C=CC2(O3)C1C(=O)CC1CCCCC1.
What is the InChIKey of 2-(2-cyclohexylacetyl)-3-[(2-ethylcyclopentyl)methyl]-6-[2-(3-methoxyphenyl)acetyl]-10-oxatricyclo[5.2.1.01,5]dec-8-en-4-one?
The InChIKey is NCQHKGWGYAMJJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H44O5/c1-3-23-12-8-13-24(23)20-26-31(28(36)18-21-9-5-4-6-10-21)34-16-15-29(39-34)30(32(34)33(26)37)27(35)19-22-11-7-14-25(17-22)38-2/h7,11,14-17,21,23-24,26,29-32H,3-6,8-10,12-13,18-20H2,1-2H3.
What are the key properties of 2-(2-cyclohexylacetyl)-3-[(2-ethylcyclopentyl)methyl]-6-[2-(3-methoxyphenyl)acetyl]-10-oxatricyclo[5.2.1.01,5]dec-8-en-4-one?
2-(2-cyclohexylacetyl)-3-[(2-ethylcyclopentyl)methyl]-6-[2-(3-methoxyphenyl)acetyl]-10-oxatricyclo[5.2.1.01,5]dec-8-en-4-one has a molecular weight of 532.72 g/mol, XLogP of 6.32, 10 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-cyclohexylacetyl)-3-[(2-ethylcyclopentyl)methyl]-6-[2-(3-methoxyphenyl)acetyl]-10-oxatricyclo[5.2.1.01,5]dec-8-en-4-one is sourced from PubChem (CID 58189963), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).