(2E,4S,5R,9S,10Z,12R)-4,10-dimethyl-12-methylsulfonyl-5,9-bis(phenylmethoxy)trideca-2,10-dien-7-one

C30H40O5S — CID 11060314

About (2E,4S,5R,9S,10Z,12R)-4,10-dimethyl-12-methylsulfonyl-5,9-bis(phenylmethoxy)trideca-2,10-dien-7-one

(2E,4S,5R,9S,10Z,12R)-4,10-dimethyl-12-methylsulfonyl-5,9-bis(phenylmethoxy)trideca-2,10-dien-7-one (PubChem CID 11060314) has the molecular formula C30H40O5S and a molecular weight of 512.71 g/mol. Its IUPAC name is (2E,4S,5R,9S,10Z,12R)-4,10-dimethyl-12-methylsulfonyl-5,9-bis(phenylmethoxy)trideca-2,10-dien-7-one.

Molecular Properties

• Compound Name: (2E,4S,5R,9S,10Z,12R)-4,10-dimethyl-12-methylsulfonyl-5,9-bis(phenylmethoxy)trideca-2,10-dien-7-one
• PubChem CID: 11060314
• Molecular Formula: C30H40O5S
• Molecular Weight: 512.71 g/mol
• Exact Mass: 512.26
• IUPAC Name: (2E,4S,5R,9S,10Z,12R)-4,10-dimethyl-12-methylsulfonyl-5,9-bis(phenylmethoxy)trideca-2,10-dien-7-one
• SMILES: C/C=C/[C@H](C)[C@@H](CC(=O)C[C@H](OCc1ccccc1)/C(C)=C\[C@@H](C)S(C)(=O)=O)OCc1ccccc1
• InChI: InChI=1S/C30H40O5S/c1-6-13-23(2)29(34-21-26-14-9-7-10-15-26)19-28(31)20-30(24(3)18-25(4)36(5,32)33)35-22-27-16-11-8-12-17-27/h6-18,23,25,29-30H,19-22H2,1-5H3/b13-6+,24-18-/t23-,25+,29+,30-/m0/s1
• InChIKey: OFBCUGOETCJNLG-VLXZYNCXSA-N
• XLogP: 6.10
• TPSA: 69.67 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 15
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	512.71
LogP ≤ 5	6.10
H-Bond Donors ≤ 5	0
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 (2E,4S,5R,9S,10Z,12R)-4,10-dimethyl-12-methylsulfonyl-5,9-bis(phenylmethoxy)trideca-2,10-dien-7-one?

The IUPAC name of (2E,4S,5R,9S,10Z,12R)-4,10-dimethyl-12-methylsulfonyl-5,9-bis(phenylmethoxy)trideca-2,10-dien-7-one (CID 11060314) is (2E,4S,5R,9S,10Z,12R)-4,10-dimethyl-12-methylsulfonyl-5,9-bis(phenylmethoxy)trideca-2,10-dien-7-one.

What is the SMILES notation for (2E,4S,5R,9S,10Z,12R)-4,10-dimethyl-12-methylsulfonyl-5,9-bis(phenylmethoxy)trideca-2,10-dien-7-one?

The canonical SMILES for (2E,4S,5R,9S,10Z,12R)-4,10-dimethyl-12-methylsulfonyl-5,9-bis(phenylmethoxy)trideca-2,10-dien-7-one is C/C=C/[C@H](C)[C@@H](CC(=O)C[C@H](OCc1ccccc1)/C(C)=C\[C@@H](C)S(C)(=O)=O)OCc1ccccc1.

What is the InChIKey of (2E,4S,5R,9S,10Z,12R)-4,10-dimethyl-12-methylsulfonyl-5,9-bis(phenylmethoxy)trideca-2,10-dien-7-one?

The InChIKey is OFBCUGOETCJNLG-VLXZYNCXSA-N. The full InChI is InChI=1S/C30H40O5S/c1-6-13-23(2)29(34-21-26-14-9-7-10-15-26)19-28(31)20-30(24(3)18-25(4)36(5,32)33)35-22-27-16-11-8-12-17-27/h6-18,23,25,29-30H,19-22H2,1-5H3/b13-6+,24-18-/t23-,25+,29+,30-/m0/s1.

What are the key properties of (2E,4S,5R,9S,10Z,12R)-4,10-dimethyl-12-methylsulfonyl-5,9-bis(phenylmethoxy)trideca-2,10-dien-7-one?

(2E,4S,5R,9S,10Z,12R)-4,10-dimethyl-12-methylsulfonyl-5,9-bis(phenylmethoxy)trideca-2,10-dien-7-one has a molecular weight of 512.71 g/mol, XLogP of 6.10, 15 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (2E,4S,5R,9S,10Z,12R)-4,10-dimethyl-12-methylsulfonyl-5,9-bis(phenylmethoxy)trideca-2,10-dien-7-one is sourced from PubChem (CID 11060314), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).