(3,4-dihydroxy-3-methylbutyl) [2,5,7,8-tetramethyl-2-(4,8,12-trimethyltridecyl)-3,4-dihydrochromen-6-yl] carbonate

C35H60O6 — CID 19900609

About (3,4-dihydroxy-3-methylbutyl) [2,5,7,8-tetramethyl-2-(4,8,12-trimethyltridecyl)-3,4-dihydrochromen-6-yl] carbonate

(3,4-dihydroxy-3-methylbutyl) [2,5,7,8-tetramethyl-2-(4,8,12-trimethyltridecyl)-3,4-dihydrochromen-6-yl] carbonate (PubChem CID 19900609) has the molecular formula C35H60O6 and a molecular weight of 576.86 g/mol. Its IUPAC name is (3,4-dihydroxy-3-methylbutyl) [2,5,7,8-tetramethyl-2-(4,8,12-trimethyltridecyl)-3,4-dihydrochromen-6-yl] carbonate.

Molecular Properties

• Compound Name: (3,4-dihydroxy-3-methylbutyl) [2,5,7,8-tetramethyl-2-(4,8,12-trimethyltridecyl)-3,4-dihydrochromen-6-yl] carbonate
• PubChem CID: 19900609
• Molecular Formula: C35H60O6
• Molecular Weight: 576.86 g/mol
• Exact Mass: 576.44
• IUPAC Name: (3,4-dihydroxy-3-methylbutyl) [2,5,7,8-tetramethyl-2-(4,8,12-trimethyltridecyl)-3,4-dihydrochromen-6-yl] carbonate
• SMILES: Cc1c(C)c2c(c(C)c1OC(=O)OCCC(C)(O)CO)CCC(C)(CCCC(C)CCCC(C)CCCC(C)C)O2
• InChI: InChI=1S/C35H60O6/c1-24(2)13-10-14-25(3)15-11-16-26(4)17-12-19-35(9)20-18-30-29(7)31(27(5)28(6)32(30)41-35)40-33(37)39-22-21-34(8,38)23-36/h24-26,36,38H,10-23H2,1-9H3
• InChIKey: RHYRPSBXBDKRAH-UHFFFAOYSA-N
• XLogP: 8.78
• TPSA: 85.22 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 17
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	576.86
LogP ≤ 5	8.78
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (3,4-dihydroxy-3-methylbutyl) [2,5,7,8-tetramethyl-2-(4,8,12-trimethyltridecyl)-3,4-dihydrochromen-6-yl] carbonate?

The IUPAC name of (3,4-dihydroxy-3-methylbutyl) [2,5,7,8-tetramethyl-2-(4,8,12-trimethyltridecyl)-3,4-dihydrochromen-6-yl] carbonate (CID 19900609) is (3,4-dihydroxy-3-methylbutyl) [2,5,7,8-tetramethyl-2-(4,8,12-trimethyltridecyl)-3,4-dihydrochromen-6-yl] carbonate.

What is the SMILES notation for (3,4-dihydroxy-3-methylbutyl) [2,5,7,8-tetramethyl-2-(4,8,12-trimethyltridecyl)-3,4-dihydrochromen-6-yl] carbonate?

The canonical SMILES for (3,4-dihydroxy-3-methylbutyl) [2,5,7,8-tetramethyl-2-(4,8,12-trimethyltridecyl)-3,4-dihydrochromen-6-yl] carbonate is Cc1c(C)c2c(c(C)c1OC(=O)OCCC(C)(O)CO)CCC(C)(CCCC(C)CCCC(C)CCCC(C)C)O2.

What is the InChIKey of (3,4-dihydroxy-3-methylbutyl) [2,5,7,8-tetramethyl-2-(4,8,12-trimethyltridecyl)-3,4-dihydrochromen-6-yl] carbonate?

The InChIKey is RHYRPSBXBDKRAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H60O6/c1-24(2)13-10-14-25(3)15-11-16-26(4)17-12-19-35(9)20-18-30-29(7)31(27(5)28(6)32(30)41-35)40-33(37)39-22-21-34(8,38)23-36/h24-26,36,38H,10-23H2,1-9H3.

What are the key properties of (3,4-dihydroxy-3-methylbutyl) [2,5,7,8-tetramethyl-2-(4,8,12-trimethyltridecyl)-3,4-dihydrochromen-6-yl] carbonate?

(3,4-dihydroxy-3-methylbutyl) [2,5,7,8-tetramethyl-2-(4,8,12-trimethyltridecyl)-3,4-dihydrochromen-6-yl] carbonate has a molecular weight of 576.86 g/mol, XLogP of 8.78, 17 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (3,4-dihydroxy-3-methylbutyl) [2,5,7,8-tetramethyl-2-(4,8,12-trimethyltridecyl)-3,4-dihydrochromen-6-yl] carbonate is sourced from PubChem (CID 19900609), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).