3-[(3R,5S)-4-(benzenesulfonylmethyl)-3-methoxy-5-[[4-methyl-3-methylidene-6-[4-methylidene-3-[(E)-4-prop-2-enoxybut-2-enoxy]hexyl]oxan-2-yl]methyl]oxolan-2-yl]propane-1,2-diol

C37H56O9S — CID 155032562

About 3-[(3R,5S)-4-(benzenesulfonylmethyl)-3-methoxy-5-[[4-methyl-3-methylidene-6-[4-methylidene-3-[(E)-4-prop-2-enoxybut-2-enoxy]hexyl]oxan-2-yl]methyl]oxolan-2-yl]propane-1,2-diol

3-[(3R,5S)-4-(benzenesulfonylmethyl)-3-methoxy-5-[[4-methyl-3-methylidene-6-[4-methylidene-3-[(E)-4-prop-2-enoxybut-2-enoxy]hexyl]oxan-2-yl]methyl]oxolan-2-yl]propane-1,2-diol (PubChem CID 155032562) has the molecular formula C37H56O9S and a molecular weight of 676.91 g/mol. Its IUPAC name is 3-[(3R,5S)-4-(benzenesulfonylmethyl)-3-methoxy-5-[[4-methyl-3-methylidene-6-[4-methylidene-3-[(E)-4-prop-2-enoxybut-2-enoxy]hexyl]oxan-2-yl]methyl]oxolan-2-yl]propane-1,2-diol.

Molecular Properties

• Compound Name: 3-[(3R,5S)-4-(benzenesulfonylmethyl)-3-methoxy-5-[[4-methyl-3-methylidene-6-[4-methylidene-3-[(E)-4-prop-2-enoxybut-2-enoxy]hexyl]oxan-2-yl]methyl]oxolan-2-yl]propane-1,2-diol
• PubChem CID: 155032562
• Molecular Formula: C37H56O9S
• Molecular Weight: 676.91 g/mol
• Exact Mass: 676.36
• IUPAC Name: 3-[(3R,5S)-4-(benzenesulfonylmethyl)-3-methoxy-5-[[4-methyl-3-methylidene-6-[4-methylidene-3-[(E)-4-prop-2-enoxybut-2-enoxy]hexyl]oxan-2-yl]methyl]oxolan-2-yl]propane-1,2-diol
• SMILES: C=CCOC/C=C/COC(CCC1CC(C)C(=C)C(C[C@@H]2OC(CC(O)CO)[C@H](OC)C2CS(=O)(=O)c2ccccc2)O1)C(=C)CC
• InChI: InChI=1S/C37H56O9S/c1-7-18-43-19-12-13-20-44-33(26(3)8-2)17-16-30-21-27(4)28(5)34(45-30)23-35-32(25-47(40,41)31-14-10-9-11-15-31)37(42-6)36(46-35)22-29(39)24-38/h7,9-15,27,29-30,32-39H,1,3,5,8,16-25H2,2,4,6H3/b13-12+/t27?,29?,30?,32?,33?,34?,35-,36?,37+/m0/s1
• InChIKey: SIJVNVZFUZKJOY-QVYDGPFXSA-N
• XLogP: 5.23
• TPSA: 120.75 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 21
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	676.91
LogP ≤ 5	5.23
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

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 3-[(3R,5S)-4-(benzenesulfonylmethyl)-3-methoxy-5-[[4-methyl-3-methylidene-6-[4-methylidene-3-[(E)-4-prop-2-enoxybut-2-enoxy]hexyl]oxan-2-yl]methyl]oxolan-2-yl]propane-1,2-diol?

The IUPAC name of 3-[(3R,5S)-4-(benzenesulfonylmethyl)-3-methoxy-5-[[4-methyl-3-methylidene-6-[4-methylidene-3-[(E)-4-prop-2-enoxybut-2-enoxy]hexyl]oxan-2-yl]methyl]oxolan-2-yl]propane-1,2-diol (CID 155032562) is 3-[(3R,5S)-4-(benzenesulfonylmethyl)-3-methoxy-5-[[4-methyl-3-methylidene-6-[4-methylidene-3-[(E)-4-prop-2-enoxybut-2-enoxy]hexyl]oxan-2-yl]methyl]oxolan-2-yl]propane-1,2-diol.

What is the SMILES notation for 3-[(3R,5S)-4-(benzenesulfonylmethyl)-3-methoxy-5-[[4-methyl-3-methylidene-6-[4-methylidene-3-[(E)-4-prop-2-enoxybut-2-enoxy]hexyl]oxan-2-yl]methyl]oxolan-2-yl]propane-1,2-diol?

The canonical SMILES for 3-[(3R,5S)-4-(benzenesulfonylmethyl)-3-methoxy-5-[[4-methyl-3-methylidene-6-[4-methylidene-3-[(E)-4-prop-2-enoxybut-2-enoxy]hexyl]oxan-2-yl]methyl]oxolan-2-yl]propane-1,2-diol is C=CCOC/C=C/COC(CCC1CC(C)C(=C)C(C[C@@H]2OC(CC(O)CO)[C@H](OC)C2CS(=O)(=O)c2ccccc2)O1)C(=C)CC.

What is the InChIKey of 3-[(3R,5S)-4-(benzenesulfonylmethyl)-3-methoxy-5-[[4-methyl-3-methylidene-6-[4-methylidene-3-[(E)-4-prop-2-enoxybut-2-enoxy]hexyl]oxan-2-yl]methyl]oxolan-2-yl]propane-1,2-diol?

The InChIKey is SIJVNVZFUZKJOY-QVYDGPFXSA-N. The full InChI is InChI=1S/C37H56O9S/c1-7-18-43-19-12-13-20-44-33(26(3)8-2)17-16-30-21-27(4)28(5)34(45-30)23-35-32(25-47(40,41)31-14-10-9-11-15-31)37(42-6)36(46-35)22-29(39)24-38/h7,9-15,27,29-30,32-39H,1,3,5,8,16-25H2,2,4,6H3/b13-12+/t27?,29?,30?,32?,33?,34?,35-,36?,37+/m0/s1.

What are the key properties of 3-[(3R,5S)-4-(benzenesulfonylmethyl)-3-methoxy-5-[[4-methyl-3-methylidene-6-[4-methylidene-3-[(E)-4-prop-2-enoxybut-2-enoxy]hexyl]oxan-2-yl]methyl]oxolan-2-yl]propane-1,2-diol?

3-[(3R,5S)-4-(benzenesulfonylmethyl)-3-methoxy-5-[[4-methyl-3-methylidene-6-[4-methylidene-3-[(E)-4-prop-2-enoxybut-2-enoxy]hexyl]oxan-2-yl]methyl]oxolan-2-yl]propane-1,2-diol has a molecular weight of 676.91 g/mol, XLogP of 5.23, 21 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(3R,5S)-4-(benzenesulfonylmethyl)-3-methoxy-5-[[4-methyl-3-methylidene-6-[4-methylidene-3-[(E)-4-prop-2-enoxybut-2-enoxy]hexyl]oxan-2-yl]methyl]oxolan-2-yl]propane-1,2-diol is sourced from PubChem (CID 155032562), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).