2-[3-[(4S,5S)-5-[1-benzoyloxy-3-[(1S,2R)-2-hydroxycyclopentyl]prop-2-enyl]-2,2-dimethyl-1,3-dioxolan-4-yl]prop-1-enyl]-4-methoxy-6-(methoxymethoxy)benzoic acid

C33H40O10 — CID 90979503

About 2-[3-[(4S,5S)-5-[1-benzoyloxy-3-[(1S,2R)-2-hydroxycyclopentyl]prop-2-enyl]-2,2-dimethyl-1,3-dioxolan-4-yl]prop-1-enyl]-4-methoxy-6-(methoxymethoxy)benzoic acid

2-[3-[(4S,5S)-5-[1-benzoyloxy-3-[(1S,2R)-2-hydroxycyclopentyl]prop-2-enyl]-2,2-dimethyl-1,3-dioxolan-4-yl]prop-1-enyl]-4-methoxy-6-(methoxymethoxy)benzoic acid (PubChem CID 90979503) has the molecular formula C33H40O10 and a molecular weight of 596.67 g/mol. Its IUPAC name is 2-[3-[(4S,5S)-5-[1-benzoyloxy-3-[(1S,2R)-2-hydroxycyclopentyl]prop-2-enyl]-2,2-dimethyl-1,3-dioxolan-4-yl]prop-1-enyl]-4-methoxy-6-(methoxymethoxy)benzoic acid.

Molecular Properties

• Compound Name: 2-[3-[(4S,5S)-5-[1-benzoyloxy-3-[(1S,2R)-2-hydroxycyclopentyl]prop-2-enyl]-2,2-dimethyl-1,3-dioxolan-4-yl]prop-1-enyl]-4-methoxy-6-(methoxymethoxy)benzoic acid
• PubChem CID: 90979503
• Molecular Formula: C33H40O10
• Molecular Weight: 596.67 g/mol
• Exact Mass: 596.26
• IUPAC Name: 2-[3-[(4S,5S)-5-[1-benzoyloxy-3-[(1S,2R)-2-hydroxycyclopentyl]prop-2-enyl]-2,2-dimethyl-1,3-dioxolan-4-yl]prop-1-enyl]-4-methoxy-6-(methoxymethoxy)benzoic acid
• SMILES: COCOc1cc(OC)cc(C=CC[C@@H]2OC(C)(C)O[C@@H]2C(C=C[C@@H]2CCC[C@H]2O)OC(=O)c2ccccc2)c1C(=O)O
• InChI: InChI=1S/C33H40O10/c1-33(2)42-27(15-9-13-23-18-24(39-4)19-28(40-20-38-3)29(23)31(35)36)30(43-33)26(17-16-21-12-8-14-25(21)34)41-32(37)22-10-6-5-7-11-22/h5-7,9-11,13,16-19,21,25-27,30,34H,8,12,14-15,20H2,1-4H3,(H,35,36)/t21-,25+,26?,27-,30+/m0/s1
• InChIKey: NMMWVFAKTXOEGP-JEQGQERYSA-N
• XLogP: 5.24
• TPSA: 129.98 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 13
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	596.67
LogP ≤ 5	5.24
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[3-[(4S,5S)-5-[1-benzoyloxy-3-[(1S,2R)-2-hydroxycyclopentyl]prop-2-enyl]-2,2-dimethyl-1,3-dioxolan-4-yl]prop-1-enyl]-4-methoxy-6-(methoxymethoxy)benzoic acid?

The IUPAC name of 2-[3-[(4S,5S)-5-[1-benzoyloxy-3-[(1S,2R)-2-hydroxycyclopentyl]prop-2-enyl]-2,2-dimethyl-1,3-dioxolan-4-yl]prop-1-enyl]-4-methoxy-6-(methoxymethoxy)benzoic acid (CID 90979503) is 2-[3-[(4S,5S)-5-[1-benzoyloxy-3-[(1S,2R)-2-hydroxycyclopentyl]prop-2-enyl]-2,2-dimethyl-1,3-dioxolan-4-yl]prop-1-enyl]-4-methoxy-6-(methoxymethoxy)benzoic acid.

What is the SMILES notation for 2-[3-[(4S,5S)-5-[1-benzoyloxy-3-[(1S,2R)-2-hydroxycyclopentyl]prop-2-enyl]-2,2-dimethyl-1,3-dioxolan-4-yl]prop-1-enyl]-4-methoxy-6-(methoxymethoxy)benzoic acid?

The canonical SMILES for 2-[3-[(4S,5S)-5-[1-benzoyloxy-3-[(1S,2R)-2-hydroxycyclopentyl]prop-2-enyl]-2,2-dimethyl-1,3-dioxolan-4-yl]prop-1-enyl]-4-methoxy-6-(methoxymethoxy)benzoic acid is COCOc1cc(OC)cc(C=CC[C@@H]2OC(C)(C)O[C@@H]2C(C=C[C@@H]2CCC[C@H]2O)OC(=O)c2ccccc2)c1C(=O)O.

What is the InChIKey of 2-[3-[(4S,5S)-5-[1-benzoyloxy-3-[(1S,2R)-2-hydroxycyclopentyl]prop-2-enyl]-2,2-dimethyl-1,3-dioxolan-4-yl]prop-1-enyl]-4-methoxy-6-(methoxymethoxy)benzoic acid?

The InChIKey is NMMWVFAKTXOEGP-JEQGQERYSA-N. The full InChI is InChI=1S/C33H40O10/c1-33(2)42-27(15-9-13-23-18-24(39-4)19-28(40-20-38-3)29(23)31(35)36)30(43-33)26(17-16-21-12-8-14-25(21)34)41-32(37)22-10-6-5-7-11-22/h5-7,9-11,13,16-19,21,25-27,30,34H,8,12,14-15,20H2,1-4H3,(H,35,36)/t21-,25+,26?,27-,30+/m0/s1.

What are the key properties of 2-[3-[(4S,5S)-5-[1-benzoyloxy-3-[(1S,2R)-2-hydroxycyclopentyl]prop-2-enyl]-2,2-dimethyl-1,3-dioxolan-4-yl]prop-1-enyl]-4-methoxy-6-(methoxymethoxy)benzoic acid?

2-[3-[(4S,5S)-5-[1-benzoyloxy-3-[(1S,2R)-2-hydroxycyclopentyl]prop-2-enyl]-2,2-dimethyl-1,3-dioxolan-4-yl]prop-1-enyl]-4-methoxy-6-(methoxymethoxy)benzoic acid has a molecular weight of 596.67 g/mol, XLogP of 5.24, 13 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-[(4S,5S)-5-[1-benzoyloxy-3-[(1S,2R)-2-hydroxycyclopentyl]prop-2-enyl]-2,2-dimethyl-1,3-dioxolan-4-yl]prop-1-enyl]-4-methoxy-6-(methoxymethoxy)benzoic acid is sourced from PubChem (CID 90979503), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).