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

C32H42O11 — CID 91460408

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

2-[3-[(4S,5R)-5-[(4R,5S)-1,5-dihydroxy-4-[(4-methoxyphenyl)methoxy]hex-2-enyl]-2,2-dimethyl-1,3-dioxolan-4-yl]prop-1-enyl]-4-methoxy-6-(methoxymethoxy)benzoic acid (PubChem CID 91460408) has the molecular formula C32H42O11 and a molecular weight of 602.68 g/mol. Its IUPAC name is 2-[3-[(4S,5R)-5-[(4R,5S)-1,5-dihydroxy-4-[(4-methoxyphenyl)methoxy]hex-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,5R)-5-[(4R,5S)-1,5-dihydroxy-4-[(4-methoxyphenyl)methoxy]hex-2-enyl]-2,2-dimethyl-1,3-dioxolan-4-yl]prop-1-enyl]-4-methoxy-6-(methoxymethoxy)benzoic acid
• PubChem CID: 91460408
• Molecular Formula: C32H42O11
• Molecular Weight: 602.68 g/mol
• Exact Mass: 602.27
• IUPAC Name: 2-[3-[(4S,5R)-5-[(4R,5S)-1,5-dihydroxy-4-[(4-methoxyphenyl)methoxy]hex-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(O)C=C[C@@H](OCc2ccc(OC)cc2)[C@H](C)O)c1C(=O)O
• InChI: InChI=1S/C32H42O11/c1-20(33)26(40-18-21-10-12-23(38-5)13-11-21)15-14-25(34)30-27(42-32(2,3)43-30)9-7-8-22-16-24(39-6)17-28(41-19-37-4)29(22)31(35)36/h7-8,10-17,20,25-27,30,33-34H,9,18-19H2,1-6H3,(H,35,36)/t20-,25?,26+,27-,30+/m0/s1
• InChIKey: KVRCWPCJAXMPBD-BXLLCJNFSA-N
• XLogP: 4.19
• TPSA: 142.37 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 16
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	602.68
LogP ≤ 5	4.19
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

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,5R)-5-[(4R,5S)-1,5-dihydroxy-4-[(4-methoxyphenyl)methoxy]hex-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,5R)-5-[(4R,5S)-1,5-dihydroxy-4-[(4-methoxyphenyl)methoxy]hex-2-enyl]-2,2-dimethyl-1,3-dioxolan-4-yl]prop-1-enyl]-4-methoxy-6-(methoxymethoxy)benzoic acid (CID 91460408) is 2-[3-[(4S,5R)-5-[(4R,5S)-1,5-dihydroxy-4-[(4-methoxyphenyl)methoxy]hex-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,5R)-5-[(4R,5S)-1,5-dihydroxy-4-[(4-methoxyphenyl)methoxy]hex-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,5R)-5-[(4R,5S)-1,5-dihydroxy-4-[(4-methoxyphenyl)methoxy]hex-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(O)C=C[C@@H](OCc2ccc(OC)cc2)[C@H](C)O)c1C(=O)O.

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

The InChIKey is KVRCWPCJAXMPBD-BXLLCJNFSA-N. The full InChI is InChI=1S/C32H42O11/c1-20(33)26(40-18-21-10-12-23(38-5)13-11-21)15-14-25(34)30-27(42-32(2,3)43-30)9-7-8-22-16-24(39-6)17-28(41-19-37-4)29(22)31(35)36/h7-8,10-17,20,25-27,30,33-34H,9,18-19H2,1-6H3,(H,35,36)/t20-,25?,26+,27-,30+/m0/s1.

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

2-[3-[(4S,5R)-5-[(4R,5S)-1,5-dihydroxy-4-[(4-methoxyphenyl)methoxy]hex-2-enyl]-2,2-dimethyl-1,3-dioxolan-4-yl]prop-1-enyl]-4-methoxy-6-(methoxymethoxy)benzoic acid has a molecular weight of 602.68 g/mol, XLogP of 4.19, 16 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-[(4S,5R)-5-[(4R,5S)-1,5-dihydroxy-4-[(4-methoxyphenyl)methoxy]hex-2-enyl]-2,2-dimethyl-1,3-dioxolan-4-yl]prop-1-enyl]-4-methoxy-6-(methoxymethoxy)benzoic acid is sourced from PubChem (CID 91460408), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).