2-[(E)-3-[(4S,5R)-5-[(Z,5S)-4-benzyl-1,5-dihydroxyhex-2-enyl]-2,2-dimethyl-1,3-dioxolan-4-yl]prop-1-enyl]-4,6-dimethylbenzoic acid

C30H38O6 — CID 58304993

About 2-[(E)-3-[(4S,5R)-5-[(Z,5S)-4-benzyl-1,5-dihydroxyhex-2-enyl]-2,2-dimethyl-1,3-dioxolan-4-yl]prop-1-enyl]-4,6-dimethylbenzoic acid

2-[(E)-3-[(4S,5R)-5-[(Z,5S)-4-benzyl-1,5-dihydroxyhex-2-enyl]-2,2-dimethyl-1,3-dioxolan-4-yl]prop-1-enyl]-4,6-dimethylbenzoic acid (PubChem CID 58304993) has the molecular formula C30H38O6 and a molecular weight of 494.63 g/mol. Its IUPAC name is 2-[(E)-3-[(4S,5R)-5-[(Z,5S)-4-benzyl-1,5-dihydroxyhex-2-enyl]-2,2-dimethyl-1,3-dioxolan-4-yl]prop-1-enyl]-4,6-dimethylbenzoic acid.

Molecular Properties

• Compound Name: 2-[(E)-3-[(4S,5R)-5-[(Z,5S)-4-benzyl-1,5-dihydroxyhex-2-enyl]-2,2-dimethyl-1,3-dioxolan-4-yl]prop-1-enyl]-4,6-dimethylbenzoic acid
• PubChem CID: 58304993
• Molecular Formula: C30H38O6
• Molecular Weight: 494.63 g/mol
• Exact Mass: 494.27
• IUPAC Name: 2-[(E)-3-[(4S,5R)-5-[(Z,5S)-4-benzyl-1,5-dihydroxyhex-2-enyl]-2,2-dimethyl-1,3-dioxolan-4-yl]prop-1-enyl]-4,6-dimethylbenzoic acid
• SMILES: Cc1cc(C)c(C(=O)O)c(/C=C/C[C@@H]2OC(C)(C)O[C@@H]2C(O)/C=C\C(Cc2ccccc2)[C@H](C)O)c1
• InChI: InChI=1S/C30H38O6/c1-19-16-20(2)27(29(33)34)24(17-19)12-9-13-26-28(36-30(4,5)35-26)25(32)15-14-23(21(3)31)18-22-10-7-6-8-11-22/h6-12,14-17,21,23,25-26,28,31-32H,13,18H2,1-5H3,(H,33,34)/b12-9+,15-14-/t21-,23?,25?,26-,28+/m0/s1
• InChIKey: XYPXIJIGHWPHMP-FRAZOLSOSA-N
• XLogP: 5.08
• TPSA: 96.22 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 10
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	494.63
LogP ≤ 5	5.08
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[(E)-3-[(4S,5R)-5-[(Z,5S)-4-benzyl-1,5-dihydroxyhex-2-enyl]-2,2-dimethyl-1,3-dioxolan-4-yl]prop-1-enyl]-4,6-dimethylbenzoic acid?

The IUPAC name of 2-[(E)-3-[(4S,5R)-5-[(Z,5S)-4-benzyl-1,5-dihydroxyhex-2-enyl]-2,2-dimethyl-1,3-dioxolan-4-yl]prop-1-enyl]-4,6-dimethylbenzoic acid (CID 58304993) is 2-[(E)-3-[(4S,5R)-5-[(Z,5S)-4-benzyl-1,5-dihydroxyhex-2-enyl]-2,2-dimethyl-1,3-dioxolan-4-yl]prop-1-enyl]-4,6-dimethylbenzoic acid.

What is the SMILES notation for 2-[(E)-3-[(4S,5R)-5-[(Z,5S)-4-benzyl-1,5-dihydroxyhex-2-enyl]-2,2-dimethyl-1,3-dioxolan-4-yl]prop-1-enyl]-4,6-dimethylbenzoic acid?

The canonical SMILES for 2-[(E)-3-[(4S,5R)-5-[(Z,5S)-4-benzyl-1,5-dihydroxyhex-2-enyl]-2,2-dimethyl-1,3-dioxolan-4-yl]prop-1-enyl]-4,6-dimethylbenzoic acid is Cc1cc(C)c(C(=O)O)c(/C=C/C[C@@H]2OC(C)(C)O[C@@H]2C(O)/C=C\C(Cc2ccccc2)[C@H](C)O)c1.

What is the InChIKey of 2-[(E)-3-[(4S,5R)-5-[(Z,5S)-4-benzyl-1,5-dihydroxyhex-2-enyl]-2,2-dimethyl-1,3-dioxolan-4-yl]prop-1-enyl]-4,6-dimethylbenzoic acid?

The InChIKey is XYPXIJIGHWPHMP-FRAZOLSOSA-N. The full InChI is InChI=1S/C30H38O6/c1-19-16-20(2)27(29(33)34)24(17-19)12-9-13-26-28(36-30(4,5)35-26)25(32)15-14-23(21(3)31)18-22-10-7-6-8-11-22/h6-12,14-17,21,23,25-26,28,31-32H,13,18H2,1-5H3,(H,33,34)/b12-9+,15-14-/t21-,23?,25?,26-,28+/m0/s1.

What are the key properties of 2-[(E)-3-[(4S,5R)-5-[(Z,5S)-4-benzyl-1,5-dihydroxyhex-2-enyl]-2,2-dimethyl-1,3-dioxolan-4-yl]prop-1-enyl]-4,6-dimethylbenzoic acid?

2-[(E)-3-[(4S,5R)-5-[(Z,5S)-4-benzyl-1,5-dihydroxyhex-2-enyl]-2,2-dimethyl-1,3-dioxolan-4-yl]prop-1-enyl]-4,6-dimethylbenzoic acid has a molecular weight of 494.63 g/mol, XLogP of 5.08, 10 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(E)-3-[(4S,5R)-5-[(Z,5S)-4-benzyl-1,5-dihydroxyhex-2-enyl]-2,2-dimethyl-1,3-dioxolan-4-yl]prop-1-enyl]-4,6-dimethylbenzoic acid is sourced from PubChem (CID 58304993), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).