carbon dioxide;2-[(E)-3-[(4S,5S)-5-[(Z,5S)-5-hydroxy-1-[(4-methoxyphenyl)methoxy]hex-2-enyl]-2,2-dimethyl-1,3-dioxolan-4-yl]prop-1-enyl]-3,6-dimethylbenzoic acid

C32H40O9 — CID 123720102

About carbon dioxide;2-[(E)-3-[(4S,5S)-5-[(Z,5S)-5-hydroxy-1-[(4-methoxyphenyl)methoxy]hex-2-enyl]-2,2-dimethyl-1,3-dioxolan-4-yl]prop-1-enyl]-3,6-dimethylbenzoic acid

carbon dioxide;2-[(E)-3-[(4S,5S)-5-[(Z,5S)-5-hydroxy-1-[(4-methoxyphenyl)methoxy]hex-2-enyl]-2,2-dimethyl-1,3-dioxolan-4-yl]prop-1-enyl]-3,6-dimethylbenzoic acid (PubChem CID 123720102) has the molecular formula C32H40O9 and a molecular weight of 568.66 g/mol. Its IUPAC name is carbon dioxide;2-[(E)-3-[(4S,5S)-5-[(Z,5S)-5-hydroxy-1-[(4-methoxyphenyl)methoxy]hex-2-enyl]-2,2-dimethyl-1,3-dioxolan-4-yl]prop-1-enyl]-3,6-dimethylbenzoic acid.

Molecular Properties

• Compound Name: carbon dioxide;2-[(E)-3-[(4S,5S)-5-[(Z,5S)-5-hydroxy-1-[(4-methoxyphenyl)methoxy]hex-2-enyl]-2,2-dimethyl-1,3-dioxolan-4-yl]prop-1-enyl]-3,6-dimethylbenzoic acid
• PubChem CID: 123720102
• Molecular Formula: C32H40O9
• Molecular Weight: 568.66 g/mol
• Exact Mass: 568.27
• IUPAC Name: carbon dioxide;2-[(E)-3-[(4S,5S)-5-[(Z,5S)-5-hydroxy-1-[(4-methoxyphenyl)methoxy]hex-2-enyl]-2,2-dimethyl-1,3-dioxolan-4-yl]prop-1-enyl]-3,6-dimethylbenzoic acid
• SMILES: COc1ccc(COC(/C=C\C[C@H](C)O)[C@H]2OC(C)(C)O[C@H]2C/C=C/c2c(C)ccc(C)c2C(=O)O)cc1.O=C=O
• InChI: InChI=1S/C31H40O7.CO2/c1-20-13-14-21(2)28(30(33)34)25(20)10-8-12-27-29(38-31(4,5)37-27)26(11-7-9-22(3)32)36-19-23-15-17-24(35-6)18-16-23;2-1-3/h7-8,10-11,13-18,22,26-27,29,32H,9,12,19H2,1-6H3,(H,33,34);/b10-8+,11-7-;/t22-,26?,27-,29+;/m0./s1
• InChIKey: YAHDPMOOOKNILQ-DFWKXVAWSA-N
• XLogP: 5.26
• TPSA: 128.59 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 12
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	568.66
LogP ≤ 5	5.26
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of carbon dioxide;2-[(E)-3-[(4S,5S)-5-[(Z,5S)-5-hydroxy-1-[(4-methoxyphenyl)methoxy]hex-2-enyl]-2,2-dimethyl-1,3-dioxolan-4-yl]prop-1-enyl]-3,6-dimethylbenzoic acid?

The IUPAC name of carbon dioxide;2-[(E)-3-[(4S,5S)-5-[(Z,5S)-5-hydroxy-1-[(4-methoxyphenyl)methoxy]hex-2-enyl]-2,2-dimethyl-1,3-dioxolan-4-yl]prop-1-enyl]-3,6-dimethylbenzoic acid (CID 123720102) is carbon dioxide;2-[(E)-3-[(4S,5S)-5-[(Z,5S)-5-hydroxy-1-[(4-methoxyphenyl)methoxy]hex-2-enyl]-2,2-dimethyl-1,3-dioxolan-4-yl]prop-1-enyl]-3,6-dimethylbenzoic acid.

What is the SMILES notation for carbon dioxide;2-[(E)-3-[(4S,5S)-5-[(Z,5S)-5-hydroxy-1-[(4-methoxyphenyl)methoxy]hex-2-enyl]-2,2-dimethyl-1,3-dioxolan-4-yl]prop-1-enyl]-3,6-dimethylbenzoic acid?

The canonical SMILES for carbon dioxide;2-[(E)-3-[(4S,5S)-5-[(Z,5S)-5-hydroxy-1-[(4-methoxyphenyl)methoxy]hex-2-enyl]-2,2-dimethyl-1,3-dioxolan-4-yl]prop-1-enyl]-3,6-dimethylbenzoic acid is COc1ccc(COC(/C=C\C[C@H](C)O)[C@H]2OC(C)(C)O[C@H]2C/C=C/c2c(C)ccc(C)c2C(=O)O)cc1.O=C=O.

What is the InChIKey of carbon dioxide;2-[(E)-3-[(4S,5S)-5-[(Z,5S)-5-hydroxy-1-[(4-methoxyphenyl)methoxy]hex-2-enyl]-2,2-dimethyl-1,3-dioxolan-4-yl]prop-1-enyl]-3,6-dimethylbenzoic acid?

The InChIKey is YAHDPMOOOKNILQ-DFWKXVAWSA-N. The full InChI is InChI=1S/C31H40O7.CO2/c1-20-13-14-21(2)28(30(33)34)25(20)10-8-12-27-29(38-31(4,5)37-27)26(11-7-9-22(3)32)36-19-23-15-17-24(35-6)18-16-23;2-1-3/h7-8,10-11,13-18,22,26-27,29,32H,9,12,19H2,1-6H3,(H,33,34);/b10-8+,11-7-;/t22-,26?,27-,29+;/m0./s1.

What are the key properties of carbon dioxide;2-[(E)-3-[(4S,5S)-5-[(Z,5S)-5-hydroxy-1-[(4-methoxyphenyl)methoxy]hex-2-enyl]-2,2-dimethyl-1,3-dioxolan-4-yl]prop-1-enyl]-3,6-dimethylbenzoic acid?

carbon dioxide;2-[(E)-3-[(4S,5S)-5-[(Z,5S)-5-hydroxy-1-[(4-methoxyphenyl)methoxy]hex-2-enyl]-2,2-dimethyl-1,3-dioxolan-4-yl]prop-1-enyl]-3,6-dimethylbenzoic acid has a molecular weight of 568.66 g/mol, XLogP of 5.26, 12 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for carbon dioxide;2-[(E)-3-[(4S,5S)-5-[(Z,5S)-5-hydroxy-1-[(4-methoxyphenyl)methoxy]hex-2-enyl]-2,2-dimethyl-1,3-dioxolan-4-yl]prop-1-enyl]-3,6-dimethylbenzoic acid is sourced from PubChem (CID 123720102), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).