(2R)-2-[(3E,7E)-2-(benzenesulfonyl)-4,8,12-trimethyltrideca-3,7,11-trienyl]-2,5,7,8-tetramethyl-6-phenylmethoxy-3,4-dihydrochromene

C42H54O4S — CID 11262311

About (2R)-2-[(3E,7E)-2-(benzenesulfonyl)-4,8,12-trimethyltrideca-3,7,11-trienyl]-2,5,7,8-tetramethyl-6-phenylmethoxy-3,4-dihydrochromene

(2R)-2-[(3E,7E)-2-(benzenesulfonyl)-4,8,12-trimethyltrideca-3,7,11-trienyl]-2,5,7,8-tetramethyl-6-phenylmethoxy-3,4-dihydrochromene (PubChem CID 11262311) has the molecular formula C42H54O4S and a molecular weight of 654.96 g/mol. Its IUPAC name is (2R)-2-[(3E,7E)-2-(benzenesulfonyl)-4,8,12-trimethyltrideca-3,7,11-trienyl]-2,5,7,8-tetramethyl-6-phenylmethoxy-3,4-dihydrochromene.

Molecular Properties

• Compound Name: (2R)-2-[(3E,7E)-2-(benzenesulfonyl)-4,8,12-trimethyltrideca-3,7,11-trienyl]-2,5,7,8-tetramethyl-6-phenylmethoxy-3,4-dihydrochromene
• PubChem CID: 11262311
• Molecular Formula: C42H54O4S
• Molecular Weight: 654.96 g/mol
• Exact Mass: 654.37
• IUPAC Name: (2R)-2-[(3E,7E)-2-(benzenesulfonyl)-4,8,12-trimethyltrideca-3,7,11-trienyl]-2,5,7,8-tetramethyl-6-phenylmethoxy-3,4-dihydrochromene
• SMILES: CC(C)=CCC/C(C)=C/CC/C(C)=C/C(C[C@@]1(C)CCc2c(C)c(OCc3ccccc3)c(C)c(C)c2O1)S(=O)(=O)c1ccccc1
• InChI: InChI=1S/C42H54O4S/c1-30(2)17-15-18-31(3)19-16-20-32(4)27-38(47(43,44)37-23-13-10-14-24-37)28-42(8)26-25-39-35(7)40(33(5)34(6)41(39)46-42)45-29-36-21-11-9-12-22-36/h9-14,17,19,21-24,27,38H,15-16,18,20,25-26,28-29H2,1-8H3/b31-19+,32-27+/t38?,42-/m1/s1
• InChIKey: RZTAGHVDGBPHAL-QIFGFZMQSA-N
• XLogP: 10.93
• TPSA: 52.60 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 14
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	654.96
LogP ≤ 5	10.93
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[(3E,7E)-2-(benzenesulfonyl)-4,8,12-trimethyltrideca-3,7,11-trienyl]-2,5,7,8-tetramethyl-6-phenylmethoxy-3,4-dihydrochromene?

The IUPAC name of (2R)-2-[(3E,7E)-2-(benzenesulfonyl)-4,8,12-trimethyltrideca-3,7,11-trienyl]-2,5,7,8-tetramethyl-6-phenylmethoxy-3,4-dihydrochromene (CID 11262311) is (2R)-2-[(3E,7E)-2-(benzenesulfonyl)-4,8,12-trimethyltrideca-3,7,11-trienyl]-2,5,7,8-tetramethyl-6-phenylmethoxy-3,4-dihydrochromene.

What is the SMILES notation for (2R)-2-[(3E,7E)-2-(benzenesulfonyl)-4,8,12-trimethyltrideca-3,7,11-trienyl]-2,5,7,8-tetramethyl-6-phenylmethoxy-3,4-dihydrochromene?

The canonical SMILES for (2R)-2-[(3E,7E)-2-(benzenesulfonyl)-4,8,12-trimethyltrideca-3,7,11-trienyl]-2,5,7,8-tetramethyl-6-phenylmethoxy-3,4-dihydrochromene is CC(C)=CCC/C(C)=C/CC/C(C)=C/C(C[C@@]1(C)CCc2c(C)c(OCc3ccccc3)c(C)c(C)c2O1)S(=O)(=O)c1ccccc1.

What is the InChIKey of (2R)-2-[(3E,7E)-2-(benzenesulfonyl)-4,8,12-trimethyltrideca-3,7,11-trienyl]-2,5,7,8-tetramethyl-6-phenylmethoxy-3,4-dihydrochromene?

The InChIKey is RZTAGHVDGBPHAL-QIFGFZMQSA-N. The full InChI is InChI=1S/C42H54O4S/c1-30(2)17-15-18-31(3)19-16-20-32(4)27-38(47(43,44)37-23-13-10-14-24-37)28-42(8)26-25-39-35(7)40(33(5)34(6)41(39)46-42)45-29-36-21-11-9-12-22-36/h9-14,17,19,21-24,27,38H,15-16,18,20,25-26,28-29H2,1-8H3/b31-19+,32-27+/t38?,42-/m1/s1.

What are the key properties of (2R)-2-[(3E,7E)-2-(benzenesulfonyl)-4,8,12-trimethyltrideca-3,7,11-trienyl]-2,5,7,8-tetramethyl-6-phenylmethoxy-3,4-dihydrochromene?

(2R)-2-[(3E,7E)-2-(benzenesulfonyl)-4,8,12-trimethyltrideca-3,7,11-trienyl]-2,5,7,8-tetramethyl-6-phenylmethoxy-3,4-dihydrochromene has a molecular weight of 654.96 g/mol, XLogP of 10.93, 14 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-2-[(3E,7E)-2-(benzenesulfonyl)-4,8,12-trimethyltrideca-3,7,11-trienyl]-2,5,7,8-tetramethyl-6-phenylmethoxy-3,4-dihydrochromene is sourced from PubChem (CID 11262311), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).