(1R,2R,5S)-5-(1,3-benzodioxol-5-yl)-3-[3-(2,6-dimethylphenyl)-2-oxopropyl]-2-[4-(2-propan-2-yloxyethoxy)phenyl]cyclopentane-1-carboxylic acid

C35H40O7 — CID 158674769

About (1R,2R,5S)-5-(1,3-benzodioxol-5-yl)-3-[3-(2,6-dimethylphenyl)-2-oxopropyl]-2-[4-(2-propan-2-yloxyethoxy)phenyl]cyclopentane-1-carboxylic acid

(1R,2R,5S)-5-(1,3-benzodioxol-5-yl)-3-[3-(2,6-dimethylphenyl)-2-oxopropyl]-2-[4-(2-propan-2-yloxyethoxy)phenyl]cyclopentane-1-carboxylic acid (PubChem CID 158674769) has the molecular formula C35H40O7 and a molecular weight of 572.70 g/mol. Its IUPAC name is (1R,2R,5S)-5-(1,3-benzodioxol-5-yl)-3-[3-(2,6-dimethylphenyl)-2-oxopropyl]-2-[4-(2-propan-2-yloxyethoxy)phenyl]cyclopentane-1-carboxylic acid.

Molecular Properties

• Compound Name: (1R,2R,5S)-5-(1,3-benzodioxol-5-yl)-3-[3-(2,6-dimethylphenyl)-2-oxopropyl]-2-[4-(2-propan-2-yloxyethoxy)phenyl]cyclopentane-1-carboxylic acid
• PubChem CID: 158674769
• Molecular Formula: C35H40O7
• Molecular Weight: 572.70 g/mol
• Exact Mass: 572.28
• IUPAC Name: (1R,2R,5S)-5-(1,3-benzodioxol-5-yl)-3-[3-(2,6-dimethylphenyl)-2-oxopropyl]-2-[4-(2-propan-2-yloxyethoxy)phenyl]cyclopentane-1-carboxylic acid
• SMILES: Cc1cccc(C)c1CC(=O)CC1C[C@H](c2ccc3c(c2)OCO3)[C@@H](C(=O)O)[C@@H]1c1ccc(OCCOC(C)C)cc1
• InChI: InChI=1S/C35H40O7/c1-21(2)39-14-15-40-28-11-8-24(9-12-28)33-26(16-27(36)19-29-22(3)6-5-7-23(29)4)17-30(34(33)35(37)38)25-10-13-31-32(18-25)42-20-41-31/h5-13,18,21,26,30,33-34H,14-17,19-20H2,1-4H3,(H,37,38)/t26?,30-,33-,34-/m1/s1
• InChIKey: YCEXXXZZXOETNK-NASVZMEGSA-N
• XLogP: 6.63
• TPSA: 91.29 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 12
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	572.70
LogP ≤ 5	6.63
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (1R,2R,5S)-5-(1,3-benzodioxol-5-yl)-3-[3-(2,6-dimethylphenyl)-2-oxopropyl]-2-[4-(2-propan-2-yloxyethoxy)phenyl]cyclopentane-1-carboxylic acid?

The IUPAC name of (1R,2R,5S)-5-(1,3-benzodioxol-5-yl)-3-[3-(2,6-dimethylphenyl)-2-oxopropyl]-2-[4-(2-propan-2-yloxyethoxy)phenyl]cyclopentane-1-carboxylic acid (CID 158674769) is (1R,2R,5S)-5-(1,3-benzodioxol-5-yl)-3-[3-(2,6-dimethylphenyl)-2-oxopropyl]-2-[4-(2-propan-2-yloxyethoxy)phenyl]cyclopentane-1-carboxylic acid.

What is the SMILES notation for (1R,2R,5S)-5-(1,3-benzodioxol-5-yl)-3-[3-(2,6-dimethylphenyl)-2-oxopropyl]-2-[4-(2-propan-2-yloxyethoxy)phenyl]cyclopentane-1-carboxylic acid?

The canonical SMILES for (1R,2R,5S)-5-(1,3-benzodioxol-5-yl)-3-[3-(2,6-dimethylphenyl)-2-oxopropyl]-2-[4-(2-propan-2-yloxyethoxy)phenyl]cyclopentane-1-carboxylic acid is Cc1cccc(C)c1CC(=O)CC1C[C@H](c2ccc3c(c2)OCO3)[C@@H](C(=O)O)[C@@H]1c1ccc(OCCOC(C)C)cc1.

What is the InChIKey of (1R,2R,5S)-5-(1,3-benzodioxol-5-yl)-3-[3-(2,6-dimethylphenyl)-2-oxopropyl]-2-[4-(2-propan-2-yloxyethoxy)phenyl]cyclopentane-1-carboxylic acid?

The InChIKey is YCEXXXZZXOETNK-NASVZMEGSA-N. The full InChI is InChI=1S/C35H40O7/c1-21(2)39-14-15-40-28-11-8-24(9-12-28)33-26(16-27(36)19-29-22(3)6-5-7-23(29)4)17-30(34(33)35(37)38)25-10-13-31-32(18-25)42-20-41-31/h5-13,18,21,26,30,33-34H,14-17,19-20H2,1-4H3,(H,37,38)/t26?,30-,33-,34-/m1/s1.

What are the key properties of (1R,2R,5S)-5-(1,3-benzodioxol-5-yl)-3-[3-(2,6-dimethylphenyl)-2-oxopropyl]-2-[4-(2-propan-2-yloxyethoxy)phenyl]cyclopentane-1-carboxylic acid?

(1R,2R,5S)-5-(1,3-benzodioxol-5-yl)-3-[3-(2,6-dimethylphenyl)-2-oxopropyl]-2-[4-(2-propan-2-yloxyethoxy)phenyl]cyclopentane-1-carboxylic acid has a molecular weight of 572.70 g/mol, XLogP of 6.63, 12 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (1R,2R,5S)-5-(1,3-benzodioxol-5-yl)-3-[3-(2,6-dimethylphenyl)-2-oxopropyl]-2-[4-(2-propan-2-yloxyethoxy)phenyl]cyclopentane-1-carboxylic acid is sourced from PubChem (CID 158674769), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).