(6S,9E,13E)-12-(benzenesulfonyl)-2,6,10,14-tetramethyl-16-(oxan-2-yloxy)hexadeca-9,13-dien-4-yne-3,6-diol

C31H46O6S — CID 11071652

About (6S,9E,13E)-12-(benzenesulfonyl)-2,6,10,14-tetramethyl-16-(oxan-2-yloxy)hexadeca-9,13-dien-4-yne-3,6-diol

(6S,9E,13E)-12-(benzenesulfonyl)-2,6,10,14-tetramethyl-16-(oxan-2-yloxy)hexadeca-9,13-dien-4-yne-3,6-diol (PubChem CID 11071652) has the molecular formula C31H46O6S and a molecular weight of 546.77 g/mol. Its IUPAC name is (6S,9E,13E)-12-(benzenesulfonyl)-2,6,10,14-tetramethyl-16-(oxan-2-yloxy)hexadeca-9,13-dien-4-yne-3,6-diol.

Molecular Properties

• Compound Name: (6S,9E,13E)-12-(benzenesulfonyl)-2,6,10,14-tetramethyl-16-(oxan-2-yloxy)hexadeca-9,13-dien-4-yne-3,6-diol
• PubChem CID: 11071652
• Molecular Formula: C31H46O6S
• Molecular Weight: 546.77 g/mol
• Exact Mass: 546.30
• IUPAC Name: (6S,9E,13E)-12-(benzenesulfonyl)-2,6,10,14-tetramethyl-16-(oxan-2-yloxy)hexadeca-9,13-dien-4-yne-3,6-diol
• SMILES: C/C(=C\C(C/C(C)=C/CC[C@](C)(O)C#CC(O)C(C)C)S(=O)(=O)c1ccccc1)CCOC1CCCCO1
• InChI: InChI=1S/C31H46O6S/c1-24(2)29(32)16-19-31(5,33)18-11-12-25(3)22-28(38(34,35)27-13-7-6-8-14-27)23-26(4)17-21-37-30-15-9-10-20-36-30/h6-8,12-14,23-24,28-30,32-33H,9-11,15,17-18,20-22H2,1-5H3/b25-12+,26-23+/t28?,29?,30?,31-/m0/s1
• InChIKey: MATKRDFGLBXDAA-JNULOUSZSA-N
• XLogP: 5.60
• TPSA: 93.06 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 13
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	546.77
LogP ≤ 5	5.60
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (6S,9E,13E)-12-(benzenesulfonyl)-2,6,10,14-tetramethyl-16-(oxan-2-yloxy)hexadeca-9,13-dien-4-yne-3,6-diol?

The IUPAC name of (6S,9E,13E)-12-(benzenesulfonyl)-2,6,10,14-tetramethyl-16-(oxan-2-yloxy)hexadeca-9,13-dien-4-yne-3,6-diol (CID 11071652) is (6S,9E,13E)-12-(benzenesulfonyl)-2,6,10,14-tetramethyl-16-(oxan-2-yloxy)hexadeca-9,13-dien-4-yne-3,6-diol.

What is the SMILES notation for (6S,9E,13E)-12-(benzenesulfonyl)-2,6,10,14-tetramethyl-16-(oxan-2-yloxy)hexadeca-9,13-dien-4-yne-3,6-diol?

The canonical SMILES for (6S,9E,13E)-12-(benzenesulfonyl)-2,6,10,14-tetramethyl-16-(oxan-2-yloxy)hexadeca-9,13-dien-4-yne-3,6-diol is C/C(=C\C(C/C(C)=C/CC[C@](C)(O)C#CC(O)C(C)C)S(=O)(=O)c1ccccc1)CCOC1CCCCO1.

What is the InChIKey of (6S,9E,13E)-12-(benzenesulfonyl)-2,6,10,14-tetramethyl-16-(oxan-2-yloxy)hexadeca-9,13-dien-4-yne-3,6-diol?

The InChIKey is MATKRDFGLBXDAA-JNULOUSZSA-N. The full InChI is InChI=1S/C31H46O6S/c1-24(2)29(32)16-19-31(5,33)18-11-12-25(3)22-28(38(34,35)27-13-7-6-8-14-27)23-26(4)17-21-37-30-15-9-10-20-36-30/h6-8,12-14,23-24,28-30,32-33H,9-11,15,17-18,20-22H2,1-5H3/b25-12+,26-23+/t28?,29?,30?,31-/m0/s1.

What are the key properties of (6S,9E,13E)-12-(benzenesulfonyl)-2,6,10,14-tetramethyl-16-(oxan-2-yloxy)hexadeca-9,13-dien-4-yne-3,6-diol?

(6S,9E,13E)-12-(benzenesulfonyl)-2,6,10,14-tetramethyl-16-(oxan-2-yloxy)hexadeca-9,13-dien-4-yne-3,6-diol has a molecular weight of 546.77 g/mol, XLogP of 5.60, 13 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (6S,9E,13E)-12-(benzenesulfonyl)-2,6,10,14-tetramethyl-16-(oxan-2-yloxy)hexadeca-9,13-dien-4-yne-3,6-diol is sourced from PubChem (CID 11071652), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).