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

C42H66O7 — CID 19900606

IUPAC(2,3-dihydroxy-2-methyl-4-phenylmethoxybutyl) [2,5,7,8-tetramethyl-2-(4,8,12-trimethyltridecyl)-3,4-dihydrochromen-6-yl] carbonate
SMILESCc1c(C)c2c(c(C)c1OC(=O)OCC(C)(O)C(O)COCc1ccccc1)CCC(C)(CCCC(C)CCCC(C)CCCC(C)C)O2
InChIInChI=1S/C42H66O7/c1-29(2)16-13-17-30(3)18-14-19-31(4)20-15-24-41(8)25-23-36-34(7)38(32(5)33(6)39(36)49-41)48-40(44)47-28-42(9,45)37(43)27-46-26-35-21-11-10-12-22-35/h10-12,21-22,29-31,37,43,45H,13-20,23-28H2,1-9H3
InChIKeyIGQSUFQCCYSSJP-UHFFFAOYSA-N
MW682.98 g/mol
LogP9.98
Rot. Bonds20

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

(2,3-dihydroxy-2-methyl-4-phenylmethoxybutyl) [2,5,7,8-tetramethyl-2-(4,8,12-trimethyltridecyl)-3,4-dihydrochromen-6-yl] carbonate (PubChem CID 19900606) has the molecular formula C42H66O7 and a molecular weight of 682.98 g/mol. Its IUPAC name is (2,3-dihydroxy-2-methyl-4-phenylmethoxybutyl) [2,5,7,8-tetramethyl-2-(4,8,12-trimethyltridecyl)-3,4-dihydrochromen-6-yl] carbonate.

Molecular Properties

Compound Name(2,3-dihydroxy-2-methyl-4-phenylmethoxybutyl) [2,5,7,8-tetramethyl-2-(4,8,12-trimethyltridecyl)-3,4-dihydrochromen-6-yl] carbonate
PubChem CID19900606
Molecular FormulaC42H66O7
Molecular Weight682.98 g/mol
Exact Mass682.48
IUPAC Name(2,3-dihydroxy-2-methyl-4-phenylmethoxybutyl) [2,5,7,8-tetramethyl-2-(4,8,12-trimethyltridecyl)-3,4-dihydrochromen-6-yl] carbonate
SMILESCc1c(C)c2c(c(C)c1OC(=O)OCC(C)(O)C(O)COCc1ccccc1)CCC(C)(CCCC(C)CCCC(C)CCCC(C)C)O2
InChIInChI=1S/C42H66O7/c1-29(2)16-13-17-30(3)18-14-19-31(4)20-15-24-41(8)25-23-36-34(7)38(32(5)33(6)39(36)49-41)48-40(44)47-28-42(9,45)37(43)27-46-26-35-21-11-10-12-22-35/h10-12,21-22,29-31,37,43,45H,13-20,23-28H2,1-9H3
InChIKeyIGQSUFQCCYSSJP-UHFFFAOYSA-N
XLogP9.98
TPSA94.45 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds20
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500682.98
LogP ≤ 59.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2,3-dihydroxy-2-methyl-4-phenylmethoxybutyl) [2,5,7,8-tetramethyl-2-(4,8,12-trimethyltridecyl)-3,4-dihydrochromen-6-yl] carbonate?
The IUPAC name of (2,3-dihydroxy-2-methyl-4-phenylmethoxybutyl) [2,5,7,8-tetramethyl-2-(4,8,12-trimethyltridecyl)-3,4-dihydrochromen-6-yl] carbonate (CID 19900606) is (2,3-dihydroxy-2-methyl-4-phenylmethoxybutyl) [2,5,7,8-tetramethyl-2-(4,8,12-trimethyltridecyl)-3,4-dihydrochromen-6-yl] carbonate.
What is the SMILES notation for (2,3-dihydroxy-2-methyl-4-phenylmethoxybutyl) [2,5,7,8-tetramethyl-2-(4,8,12-trimethyltridecyl)-3,4-dihydrochromen-6-yl] carbonate?
The canonical SMILES for (2,3-dihydroxy-2-methyl-4-phenylmethoxybutyl) [2,5,7,8-tetramethyl-2-(4,8,12-trimethyltridecyl)-3,4-dihydrochromen-6-yl] carbonate is Cc1c(C)c2c(c(C)c1OC(=O)OCC(C)(O)C(O)COCc1ccccc1)CCC(C)(CCCC(C)CCCC(C)CCCC(C)C)O2.
What is the InChIKey of (2,3-dihydroxy-2-methyl-4-phenylmethoxybutyl) [2,5,7,8-tetramethyl-2-(4,8,12-trimethyltridecyl)-3,4-dihydrochromen-6-yl] carbonate?
The InChIKey is IGQSUFQCCYSSJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H66O7/c1-29(2)16-13-17-30(3)18-14-19-31(4)20-15-24-41(8)25-23-36-34(7)38(32(5)33(6)39(36)49-41)48-40(44)47-28-42(9,45)37(43)27-46-26-35-21-11-10-12-22-35/h10-12,21-22,29-31,37,43,45H,13-20,23-28H2,1-9H3.
What are the key properties of (2,3-dihydroxy-2-methyl-4-phenylmethoxybutyl) [2,5,7,8-tetramethyl-2-(4,8,12-trimethyltridecyl)-3,4-dihydrochromen-6-yl] carbonate?
(2,3-dihydroxy-2-methyl-4-phenylmethoxybutyl) [2,5,7,8-tetramethyl-2-(4,8,12-trimethyltridecyl)-3,4-dihydrochromen-6-yl] carbonate has a molecular weight of 682.98 g/mol, XLogP of 9.98, 20 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2,3-dihydroxy-2-methyl-4-phenylmethoxybutyl) [2,5,7,8-tetramethyl-2-(4,8,12-trimethyltridecyl)-3,4-dihydrochromen-6-yl] carbonate is sourced from PubChem (CID 19900606), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).