6-cyclopentyl-6-[2-(3,4-dimethoxyphenyl)ethyl]-3-[(3-methoxyphenyl)methyl]oxane-2,4-dione

C28H34O6 — CID 16728834

IUPAC6-cyclopentyl-6-[2-(3,4-dimethoxyphenyl)ethyl]-3-[(3-methoxyphenyl)methyl]oxane-2,4-dione
SMILESCOc1cccc(CC2C(=O)CC(CCc3ccc(OC)c(OC)c3)(C3CCCC3)OC2=O)c1
InChIInChI=1S/C28H34O6/c1-31-22-10-6-7-20(15-22)16-23-24(29)18-28(34-27(23)30,21-8-4-5-9-21)14-13-19-11-12-25(32-2)26(17-19)33-3/h6-7,10-12,15,17,21,23H,4-5,8-9,13-14,16,18H2,1-3H3
InChIKeyYCQXZNYOARBYLL-UHFFFAOYSA-N
MW466.57 g/mol
LogP4.95
Rot. Bonds9

About 6-cyclopentyl-6-[2-(3,4-dimethoxyphenyl)ethyl]-3-[(3-methoxyphenyl)methyl]oxane-2,4-dione

6-cyclopentyl-6-[2-(3,4-dimethoxyphenyl)ethyl]-3-[(3-methoxyphenyl)methyl]oxane-2,4-dione (PubChem CID 16728834) has the molecular formula C28H34O6 and a molecular weight of 466.57 g/mol. Its IUPAC name is 6-cyclopentyl-6-[2-(3,4-dimethoxyphenyl)ethyl]-3-[(3-methoxyphenyl)methyl]oxane-2,4-dione.

Molecular Properties

Compound Name6-cyclopentyl-6-[2-(3,4-dimethoxyphenyl)ethyl]-3-[(3-methoxyphenyl)methyl]oxane-2,4-dione
PubChem CID16728834
Molecular FormulaC28H34O6
Molecular Weight466.57 g/mol
Exact Mass466.24
IUPAC Name6-cyclopentyl-6-[2-(3,4-dimethoxyphenyl)ethyl]-3-[(3-methoxyphenyl)methyl]oxane-2,4-dione
SMILESCOc1cccc(CC2C(=O)CC(CCc3ccc(OC)c(OC)c3)(C3CCCC3)OC2=O)c1
InChIInChI=1S/C28H34O6/c1-31-22-10-6-7-20(15-22)16-23-24(29)18-28(34-27(23)30,21-8-4-5-9-21)14-13-19-11-12-25(32-2)26(17-19)33-3/h6-7,10-12,15,17,21,23H,4-5,8-9,13-14,16,18H2,1-3H3
InChIKeyYCQXZNYOARBYLL-UHFFFAOYSA-N
XLogP4.95
TPSA71.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.57
LogP ≤ 54.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

6-[2-(3-chloro-4-methoxyphenyl)ethyl]-6-cyclopentyl-3-[(6,7-dimethoxy-4-oxo-3H-quinazolin-2-yl)methyl]oxane-2,4-dione
CID 136593528
3-acetyl-6-cyclopentyl-6-[2-(2,4-dimethoxyphenyl)ethyl]oxane-2,4-dione
CID 16728838
2-cyclopentyl-4-hydroxy-2-[2-(4-hydroxy-3-methoxyphenyl)ethyl]-3H-pyran-6-one
CID 54689531
6-cyclopentyl-6-[2-[3-(1-hydroxyethyl)-4-methoxyphenyl]ethyl]oxane-2,4-dione
CID 68865846
6-[2-(3-chloro-4-methoxyphenyl)ethyl]-6-cyclopentyl-3-[(4-methyl-1H-benzimidazol-2-yl)sulfanyl]oxane-2,4-dione
CID 90975535
5-[(3,4-dimethoxyphenyl)methyl]-2,2-dimethyl-1,3-dioxane-4,6-dione
CID 10334619
(2S)-2-[(3-methoxyphenyl)methyl]cyclohexan-1-one
CID 57106440
6-[2-(3-chloro-4-methoxyphenyl)ethyl]-6-cyclopentyl-3-[(4-phenyl-1,2,4-triazol-3-yl)sulfanyl]oxane-2,4-dione
CID 91292237
6-cyclopentyl-3-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)methyl]-6-[2-(4-ethoxy-3-methylphenyl)ethyl]oxane-2,4-dione
CID 91080184
1,2-dimethoxy-4-[2-[3-[2-methoxy-5-[2-(3-methoxyphenyl)ethyl]phenoxy]phenyl]ethyl]benzene
CID 172870898
1,2-dimethoxy-4-[2-[4-methoxy-3-[3-[2-(3-methoxyphenyl)ethyl]phenoxy]phenyl]ethyl]benzene
CID 172870751
2-[2-(3-chloro-4-methoxyphenyl)ethyl]-2-cyclopentyl-4-(pyridin-3-ylmethoxy)-3H-pyran-6-one
CID 58762330

Frequently Asked Questions

What is the IUPAC name of 6-cyclopentyl-6-[2-(3,4-dimethoxyphenyl)ethyl]-3-[(3-methoxyphenyl)methyl]oxane-2,4-dione?
The IUPAC name of 6-cyclopentyl-6-[2-(3,4-dimethoxyphenyl)ethyl]-3-[(3-methoxyphenyl)methyl]oxane-2,4-dione (CID 16728834) is 6-cyclopentyl-6-[2-(3,4-dimethoxyphenyl)ethyl]-3-[(3-methoxyphenyl)methyl]oxane-2,4-dione.
What is the SMILES notation for 6-cyclopentyl-6-[2-(3,4-dimethoxyphenyl)ethyl]-3-[(3-methoxyphenyl)methyl]oxane-2,4-dione?
The canonical SMILES for 6-cyclopentyl-6-[2-(3,4-dimethoxyphenyl)ethyl]-3-[(3-methoxyphenyl)methyl]oxane-2,4-dione is COc1cccc(CC2C(=O)CC(CCc3ccc(OC)c(OC)c3)(C3CCCC3)OC2=O)c1.
What is the InChIKey of 6-cyclopentyl-6-[2-(3,4-dimethoxyphenyl)ethyl]-3-[(3-methoxyphenyl)methyl]oxane-2,4-dione?
The InChIKey is YCQXZNYOARBYLL-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H34O6/c1-31-22-10-6-7-20(15-22)16-23-24(29)18-28(34-27(23)30,21-8-4-5-9-21)14-13-19-11-12-25(32-2)26(17-19)33-3/h6-7,10-12,15,17,21,23H,4-5,8-9,13-14,16,18H2,1-3H3.
What are the key properties of 6-cyclopentyl-6-[2-(3,4-dimethoxyphenyl)ethyl]-3-[(3-methoxyphenyl)methyl]oxane-2,4-dione?
6-cyclopentyl-6-[2-(3,4-dimethoxyphenyl)ethyl]-3-[(3-methoxyphenyl)methyl]oxane-2,4-dione has a molecular weight of 466.57 g/mol, XLogP of 4.95, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-cyclopentyl-6-[2-(3,4-dimethoxyphenyl)ethyl]-3-[(3-methoxyphenyl)methyl]oxane-2,4-dione is sourced from PubChem (CID 16728834), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).