(1S,3R,4R,5R)-4-(benzenesulfonylmethyl)-5-[(Z)-6-(1-methyl-2,6,7-trioxabicyclo[2.2.2]octan-4-yl)hex-2-enyl]cyclopentane-1,3-diol

C24H34O7S — CID 134983446

About (1S,3R,4R,5R)-4-(benzenesulfonylmethyl)-5-[(Z)-6-(1-methyl-2,6,7-trioxabicyclo[2.2.2]octan-4-yl)hex-2-enyl]cyclopentane-1,3-diol

(1S,3R,4R,5R)-4-(benzenesulfonylmethyl)-5-[(Z)-6-(1-methyl-2,6,7-trioxabicyclo[2.2.2]octan-4-yl)hex-2-enyl]cyclopentane-1,3-diol (PubChem CID 134983446) has the molecular formula C24H34O7S and a molecular weight of 466.60 g/mol. Its IUPAC name is (1S,3R,4R,5R)-4-(benzenesulfonylmethyl)-5-[(Z)-6-(1-methyl-2,6,7-trioxabicyclo[2.2.2]octan-4-yl)hex-2-enyl]cyclopentane-1,3-diol.

Molecular Properties

• Compound Name: (1S,3R,4R,5R)-4-(benzenesulfonylmethyl)-5-[(Z)-6-(1-methyl-2,6,7-trioxabicyclo[2.2.2]octan-4-yl)hex-2-enyl]cyclopentane-1,3-diol
• PubChem CID: 134983446
• Molecular Formula: C24H34O7S
• Molecular Weight: 466.60 g/mol
• Exact Mass: 466.20
• IUPAC Name: (1S,3R,4R,5R)-4-(benzenesulfonylmethyl)-5-[(Z)-6-(1-methyl-2,6,7-trioxabicyclo[2.2.2]octan-4-yl)hex-2-enyl]cyclopentane-1,3-diol
• SMILES: CC12OCC(CCC/C=C\C[C@@H]3[C@@H](CS(=O)(=O)c4ccccc4)[C@H](O)C[C@@H]3O)(CO1)CO2
• InChI: InChI=1S/C24H34O7S/c1-23-29-15-24(16-30-23,17-31-23)12-8-3-2-7-11-19-20(22(26)13-21(19)25)14-32(27,28)18-9-5-4-6-10-18/h2,4-7,9-10,19-22,25-26H,3,8,11-17H2,1H3/b7-2-/t19-,20-,21+,22-,23?,24?/m1/s1
• InChIKey: BYMKWLFIXHWWJZ-GXQYEKJSSA-N
• XLogP: 2.67
• TPSA: 102.29 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	466.60
LogP ≤ 5	2.67
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (1S,3R,4R,5R)-4-(benzenesulfonylmethyl)-5-[(Z)-6-(1-methyl-2,6,7-trioxabicyclo[2.2.2]octan-4-yl)hex-2-enyl]cyclopentane-1,3-diol?

The IUPAC name of (1S,3R,4R,5R)-4-(benzenesulfonylmethyl)-5-[(Z)-6-(1-methyl-2,6,7-trioxabicyclo[2.2.2]octan-4-yl)hex-2-enyl]cyclopentane-1,3-diol (CID 134983446) is (1S,3R,4R,5R)-4-(benzenesulfonylmethyl)-5-[(Z)-6-(1-methyl-2,6,7-trioxabicyclo[2.2.2]octan-4-yl)hex-2-enyl]cyclopentane-1,3-diol.

What is the SMILES notation for (1S,3R,4R,5R)-4-(benzenesulfonylmethyl)-5-[(Z)-6-(1-methyl-2,6,7-trioxabicyclo[2.2.2]octan-4-yl)hex-2-enyl]cyclopentane-1,3-diol?

The canonical SMILES for (1S,3R,4R,5R)-4-(benzenesulfonylmethyl)-5-[(Z)-6-(1-methyl-2,6,7-trioxabicyclo[2.2.2]octan-4-yl)hex-2-enyl]cyclopentane-1,3-diol is CC12OCC(CCC/C=C\C[C@@H]3[C@@H](CS(=O)(=O)c4ccccc4)[C@H](O)C[C@@H]3O)(CO1)CO2.

What is the InChIKey of (1S,3R,4R,5R)-4-(benzenesulfonylmethyl)-5-[(Z)-6-(1-methyl-2,6,7-trioxabicyclo[2.2.2]octan-4-yl)hex-2-enyl]cyclopentane-1,3-diol?

The InChIKey is BYMKWLFIXHWWJZ-GXQYEKJSSA-N. The full InChI is InChI=1S/C24H34O7S/c1-23-29-15-24(16-30-23,17-31-23)12-8-3-2-7-11-19-20(22(26)13-21(19)25)14-32(27,28)18-9-5-4-6-10-18/h2,4-7,9-10,19-22,25-26H,3,8,11-17H2,1H3/b7-2-/t19-,20-,21+,22-,23?,24?/m1/s1.

What are the key properties of (1S,3R,4R,5R)-4-(benzenesulfonylmethyl)-5-[(Z)-6-(1-methyl-2,6,7-trioxabicyclo[2.2.2]octan-4-yl)hex-2-enyl]cyclopentane-1,3-diol?

(1S,3R,4R,5R)-4-(benzenesulfonylmethyl)-5-[(Z)-6-(1-methyl-2,6,7-trioxabicyclo[2.2.2]octan-4-yl)hex-2-enyl]cyclopentane-1,3-diol has a molecular weight of 466.60 g/mol, XLogP of 2.67, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (1S,3R,4R,5R)-4-(benzenesulfonylmethyl)-5-[(Z)-6-(1-methyl-2,6,7-trioxabicyclo[2.2.2]octan-4-yl)hex-2-enyl]cyclopentane-1,3-diol is sourced from PubChem (CID 134983446), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).