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

C42H54O4S — CID 11828444

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

(2S)-2-[(2Z,4R,5E,8R)-3-(benzenesulfonyl)-4,8,12-trimethyltrideca-2,5,11-trienyl]-2,5,7,8-tetramethyl-6-phenylmethoxy-3,4-dihydrochromene (PubChem CID 11828444) has the molecular formula C42H54O4S and a molecular weight of 654.96 g/mol. Its IUPAC name is (2S)-2-[(2Z,4R,5E,8R)-3-(benzenesulfonyl)-4,8,12-trimethyltrideca-2,5,11-trienyl]-2,5,7,8-tetramethyl-6-phenylmethoxy-3,4-dihydrochromene.

Molecular Properties

• Compound Name: (2S)-2-[(2Z,4R,5E,8R)-3-(benzenesulfonyl)-4,8,12-trimethyltrideca-2,5,11-trienyl]-2,5,7,8-tetramethyl-6-phenylmethoxy-3,4-dihydrochromene
• PubChem CID: 11828444
• Molecular Formula: C42H54O4S
• Molecular Weight: 654.96 g/mol
• Exact Mass: 654.37
• IUPAC Name: (2S)-2-[(2Z,4R,5E,8R)-3-(benzenesulfonyl)-4,8,12-trimethyltrideca-2,5,11-trienyl]-2,5,7,8-tetramethyl-6-phenylmethoxy-3,4-dihydrochromene
• SMILES: CC(C)=CCC[C@@H](C)C/C=C/[C@@H](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)39(47(43,44)37-23-13-10-14-24-37)26-28-42(8)27-25-38-35(7)40(33(5)34(6)41(38)46-42)45-29-36-21-11-9-12-22-36/h9-14,16-17,20-24,26,31-32H,15,18-19,25,27-29H2,1-8H3/b20-16+,39-26-/t31-,32-,42+/m1/s1
• InChIKey: QUWNYGZKPSGWDL-UVJCMPPZSA-N
• XLogP: 10.99
• 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	10.99
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 (2S)-2-[(2Z,4R,5E,8R)-3-(benzenesulfonyl)-4,8,12-trimethyltrideca-2,5,11-trienyl]-2,5,7,8-tetramethyl-6-phenylmethoxy-3,4-dihydrochromene?

The IUPAC name of (2S)-2-[(2Z,4R,5E,8R)-3-(benzenesulfonyl)-4,8,12-trimethyltrideca-2,5,11-trienyl]-2,5,7,8-tetramethyl-6-phenylmethoxy-3,4-dihydrochromene (CID 11828444) is (2S)-2-[(2Z,4R,5E,8R)-3-(benzenesulfonyl)-4,8,12-trimethyltrideca-2,5,11-trienyl]-2,5,7,8-tetramethyl-6-phenylmethoxy-3,4-dihydrochromene.

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

The canonical SMILES for (2S)-2-[(2Z,4R,5E,8R)-3-(benzenesulfonyl)-4,8,12-trimethyltrideca-2,5,11-trienyl]-2,5,7,8-tetramethyl-6-phenylmethoxy-3,4-dihydrochromene is CC(C)=CCC[C@@H](C)C/C=C/[C@@H](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 (2S)-2-[(2Z,4R,5E,8R)-3-(benzenesulfonyl)-4,8,12-trimethyltrideca-2,5,11-trienyl]-2,5,7,8-tetramethyl-6-phenylmethoxy-3,4-dihydrochromene?

The InChIKey is QUWNYGZKPSGWDL-UVJCMPPZSA-N. The full InChI is InChI=1S/C42H54O4S/c1-30(2)17-15-18-31(3)19-16-20-32(4)39(47(43,44)37-23-13-10-14-24-37)26-28-42(8)27-25-38-35(7)40(33(5)34(6)41(38)46-42)45-29-36-21-11-9-12-22-36/h9-14,16-17,20-24,26,31-32H,15,18-19,25,27-29H2,1-8H3/b20-16+,39-26-/t31-,32-,42+/m1/s1.

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

(2S)-2-[(2Z,4R,5E,8R)-3-(benzenesulfonyl)-4,8,12-trimethyltrideca-2,5,11-trienyl]-2,5,7,8-tetramethyl-6-phenylmethoxy-3,4-dihydrochromene has a molecular weight of 654.96 g/mol, XLogP of 10.99, 14 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[(2Z,4R,5E,8R)-3-(benzenesulfonyl)-4,8,12-trimethyltrideca-2,5,11-trienyl]-2,5,7,8-tetramethyl-6-phenylmethoxy-3,4-dihydrochromene is sourced from PubChem (CID 11828444), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).