phosphane;[(2R)-2,5,7,8-tetramethyl-2-[(4S,8R)-4,8,12-trimethyltridecyl]-3,4-dihydrochromen-6-yl] 2-methylbutanoate

C34H61O3P — CID 155713441

About phosphane;[(2R)-2,5,7,8-tetramethyl-2-[(4S,8R)-4,8,12-trimethyltridecyl]-3,4-dihydrochromen-6-yl] 2-methylbutanoate

phosphane;[(2R)-2,5,7,8-tetramethyl-2-[(4S,8R)-4,8,12-trimethyltridecyl]-3,4-dihydrochromen-6-yl] 2-methylbutanoate (PubChem CID 155713441) has the molecular formula C34H61O3P and a molecular weight of 548.83 g/mol. Its IUPAC name is phosphane;[(2R)-2,5,7,8-tetramethyl-2-[(4S,8R)-4,8,12-trimethyltridecyl]-3,4-dihydrochromen-6-yl] 2-methylbutanoate.

Molecular Properties

• Compound Name: phosphane;[(2R)-2,5,7,8-tetramethyl-2-[(4S,8R)-4,8,12-trimethyltridecyl]-3,4-dihydrochromen-6-yl] 2-methylbutanoate
• PubChem CID: 155713441
• Molecular Formula: C34H61O3P
• Molecular Weight: 548.83 g/mol
• Exact Mass: 548.44
• IUPAC Name: phosphane;[(2R)-2,5,7,8-tetramethyl-2-[(4S,8R)-4,8,12-trimethyltridecyl]-3,4-dihydrochromen-6-yl] 2-methylbutanoate
• SMILES: CCC(C)C(=O)Oc1c(C)c(C)c2c(c1C)CC[C@@](C)(CCC[C@@H](C)CCC[C@H](C)CCCC(C)C)O2.P
• InChI: InChI=1S/C34H58O3.H3P/c1-11-26(6)33(35)36-31-27(7)28(8)32-30(29(31)9)20-22-34(10,37-32)21-14-19-25(5)18-13-17-24(4)16-12-15-23(2)3;/h23-26H,11-22H2,1-10H3;1H3/t24-,25+,26?,34-;/m1./s1
• InChIKey: SFDUTWZCYQKPFZ-FIJHAPNXSA-N
• XLogP: 10.14
• TPSA: 35.53 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 15
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	548.83
LogP ≤ 5	10.14
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of phosphane;[(2R)-2,5,7,8-tetramethyl-2-[(4S,8R)-4,8,12-trimethyltridecyl]-3,4-dihydrochromen-6-yl] 2-methylbutanoate?

The IUPAC name of phosphane;[(2R)-2,5,7,8-tetramethyl-2-[(4S,8R)-4,8,12-trimethyltridecyl]-3,4-dihydrochromen-6-yl] 2-methylbutanoate (CID 155713441) is phosphane;[(2R)-2,5,7,8-tetramethyl-2-[(4S,8R)-4,8,12-trimethyltridecyl]-3,4-dihydrochromen-6-yl] 2-methylbutanoate.

What is the SMILES notation for phosphane;[(2R)-2,5,7,8-tetramethyl-2-[(4S,8R)-4,8,12-trimethyltridecyl]-3,4-dihydrochromen-6-yl] 2-methylbutanoate?

The canonical SMILES for phosphane;[(2R)-2,5,7,8-tetramethyl-2-[(4S,8R)-4,8,12-trimethyltridecyl]-3,4-dihydrochromen-6-yl] 2-methylbutanoate is CCC(C)C(=O)Oc1c(C)c(C)c2c(c1C)CC[C@@](C)(CCC[C@@H](C)CCC[C@H](C)CCCC(C)C)O2.P.

What is the InChIKey of phosphane;[(2R)-2,5,7,8-tetramethyl-2-[(4S,8R)-4,8,12-trimethyltridecyl]-3,4-dihydrochromen-6-yl] 2-methylbutanoate?

The InChIKey is SFDUTWZCYQKPFZ-FIJHAPNXSA-N. The full InChI is InChI=1S/C34H58O3.H3P/c1-11-26(6)33(35)36-31-27(7)28(8)32-30(29(31)9)20-22-34(10,37-32)21-14-19-25(5)18-13-17-24(4)16-12-15-23(2)3;/h23-26H,11-22H2,1-10H3;1H3/t24-,25+,26?,34-;/m1./s1.

What are the key properties of phosphane;[(2R)-2,5,7,8-tetramethyl-2-[(4S,8R)-4,8,12-trimethyltridecyl]-3,4-dihydrochromen-6-yl] 2-methylbutanoate?

phosphane;[(2R)-2,5,7,8-tetramethyl-2-[(4S,8R)-4,8,12-trimethyltridecyl]-3,4-dihydrochromen-6-yl] 2-methylbutanoate has a molecular weight of 548.83 g/mol, XLogP of 10.14, 15 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for phosphane;[(2R)-2,5,7,8-tetramethyl-2-[(4S,8R)-4,8,12-trimethyltridecyl]-3,4-dihydrochromen-6-yl] 2-methylbutanoate is sourced from PubChem (CID 155713441), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).