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

C32H39FO10 — CID 91392682

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

2-[3-[(4S)-5-(1-benzoyloxy-4-fluoro-5-hydroxy-4-methylhex-2-enyl)-2,2-dimethyl-1,3-dioxolan-4-yl]prop-1-enyl]-4-methoxy-6-(methoxymethoxy)benzoic acid (PubChem CID 91392682) has the molecular formula C32H39FO10 and a molecular weight of 602.65 g/mol. Its IUPAC name is 2-[3-[(4S)-5-(1-benzoyloxy-4-fluoro-5-hydroxy-4-methylhex-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)-5-(1-benzoyloxy-4-fluoro-5-hydroxy-4-methylhex-2-enyl)-2,2-dimethyl-1,3-dioxolan-4-yl]prop-1-enyl]-4-methoxy-6-(methoxymethoxy)benzoic acid
• PubChem CID: 91392682
• Molecular Formula: C32H39FO10
• Molecular Weight: 602.65 g/mol
• Exact Mass: 602.25
• IUPAC Name: 2-[3-[(4S)-5-(1-benzoyloxy-4-fluoro-5-hydroxy-4-methylhex-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)OC2C(C=CC(C)(F)C(C)O)OC(=O)c2ccccc2)c1C(=O)O
• InChI: InChI=1S/C32H39FO10/c1-20(34)32(4,33)16-15-24(41-30(37)21-11-8-7-9-12-21)28-25(42-31(2,3)43-28)14-10-13-22-17-23(39-6)18-26(40-19-38-5)27(22)29(35)36/h7-13,15-18,20,24-25,28,34H,14,19H2,1-6H3,(H,35,36)/t20?,24?,25-,28?,32?/m0/s1
• InChIKey: HNKOETCQRJNDQH-ZAAVHXSHSA-N
• XLogP: 5.19
• TPSA: 129.98 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 14
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	602.65
LogP ≤ 5	5.19
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)-5-(1-benzoyloxy-4-fluoro-5-hydroxy-4-methylhex-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)-5-(1-benzoyloxy-4-fluoro-5-hydroxy-4-methylhex-2-enyl)-2,2-dimethyl-1,3-dioxolan-4-yl]prop-1-enyl]-4-methoxy-6-(methoxymethoxy)benzoic acid (CID 91392682) is 2-[3-[(4S)-5-(1-benzoyloxy-4-fluoro-5-hydroxy-4-methylhex-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)-5-(1-benzoyloxy-4-fluoro-5-hydroxy-4-methylhex-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)-5-(1-benzoyloxy-4-fluoro-5-hydroxy-4-methylhex-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)OC2C(C=CC(C)(F)C(C)O)OC(=O)c2ccccc2)c1C(=O)O.

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

The InChIKey is HNKOETCQRJNDQH-ZAAVHXSHSA-N. The full InChI is InChI=1S/C32H39FO10/c1-20(34)32(4,33)16-15-24(41-30(37)21-11-8-7-9-12-21)28-25(42-31(2,3)43-28)14-10-13-22-17-23(39-6)18-26(40-19-38-5)27(22)29(35)36/h7-13,15-18,20,24-25,28,34H,14,19H2,1-6H3,(H,35,36)/t20?,24?,25-,28?,32?/m0/s1.

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

2-[3-[(4S)-5-(1-benzoyloxy-4-fluoro-5-hydroxy-4-methylhex-2-enyl)-2,2-dimethyl-1,3-dioxolan-4-yl]prop-1-enyl]-4-methoxy-6-(methoxymethoxy)benzoic acid has a molecular weight of 602.65 g/mol, XLogP of 5.19, 14 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-[(4S)-5-(1-benzoyloxy-4-fluoro-5-hydroxy-4-methylhex-2-enyl)-2,2-dimethyl-1,3-dioxolan-4-yl]prop-1-enyl]-4-methoxy-6-(methoxymethoxy)benzoic acid is sourced from PubChem (CID 91392682), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).