1-O-[7-acetyloxy-2-(3,4-diacetyloxyphenyl)-4-oxochromen-5-yl] 4-O-[2,5,7,8-tetramethyl-2-(4,8,12-trimethyltridecyl)-3,4-dihydrochromen-6-yl] butanedioate

C54H68O13 — CID 87642232

IUPAC1-O-[7-acetyloxy-2-(3,4-diacetyloxyphenyl)-4-oxochromen-5-yl] 4-O-[2,5,7,8-tetramethyl-2-(4,8,12-trimethyltridecyl)-3,4-dihydrochromen-6-yl] butanedioate
SMILESCC(=O)Oc1cc(OC(=O)CCC(=O)Oc2c(C)c(C)c3c(c2C)CCC(C)(CCCC(C)CCCC(C)CCCC(C)C)O3)c2c(=O)cc(-c3ccc(OC(C)=O)c(OC(C)=O)c3)oc2c1
InChIInChI=1S/C54H68O13/c1-31(2)15-12-16-32(3)17-13-18-33(4)19-14-25-54(11)26-24-42-36(7)52(34(5)35(6)53(42)67-54)66-50(60)23-22-49(59)65-48-29-41(61-37(8)55)28-47-51(48)43(58)30-45(64-47)40-20-21-44(62-38(9)56)46(27-40)63-39(10)57/h20-21,27-33H,12-19,22-26H2,1-11H3
InChIKeyCCYHGOGQQOMSLI-UHFFFAOYSA-N
MW925.12 g/mol
LogP11.98
Rot. Bonds21

About 1-O-[7-acetyloxy-2-(3,4-diacetyloxyphenyl)-4-oxochromen-5-yl] 4-O-[2,5,7,8-tetramethyl-2-(4,8,12-trimethyltridecyl)-3,4-dihydrochromen-6-yl] butanedioate

1-O-[7-acetyloxy-2-(3,4-diacetyloxyphenyl)-4-oxochromen-5-yl] 4-O-[2,5,7,8-tetramethyl-2-(4,8,12-trimethyltridecyl)-3,4-dihydrochromen-6-yl] butanedioate (PubChem CID 87642232) has the molecular formula C54H68O13 and a molecular weight of 925.12 g/mol. Its IUPAC name is 1-O-[7-acetyloxy-2-(3,4-diacetyloxyphenyl)-4-oxochromen-5-yl] 4-O-[2,5,7,8-tetramethyl-2-(4,8,12-trimethyltridecyl)-3,4-dihydrochromen-6-yl] butanedioate.

Molecular Properties

Compound Name1-O-[7-acetyloxy-2-(3,4-diacetyloxyphenyl)-4-oxochromen-5-yl] 4-O-[2,5,7,8-tetramethyl-2-(4,8,12-trimethyltridecyl)-3,4-dihydrochromen-6-yl] butanedioate
PubChem CID87642232
Molecular FormulaC54H68O13
Molecular Weight925.12 g/mol
Exact Mass924.47
IUPAC Name1-O-[7-acetyloxy-2-(3,4-diacetyloxyphenyl)-4-oxochromen-5-yl] 4-O-[2,5,7,8-tetramethyl-2-(4,8,12-trimethyltridecyl)-3,4-dihydrochromen-6-yl] butanedioate
SMILESCC(=O)Oc1cc(OC(=O)CCC(=O)Oc2c(C)c(C)c3c(c2C)CCC(C)(CCCC(C)CCCC(C)CCCC(C)C)O3)c2c(=O)cc(-c3ccc(OC(C)=O)c(OC(C)=O)c3)oc2c1
InChIInChI=1S/C54H68O13/c1-31(2)15-12-16-32(3)17-13-18-33(4)19-14-25-54(11)26-24-42-36(7)52(34(5)35(6)53(42)67-54)66-50(60)23-22-49(59)65-48-29-41(61-37(8)55)28-47-51(48)43(58)30-45(64-47)40-20-21-44(62-38(9)56)46(27-40)63-39(10)57/h20-21,27-33H,12-19,22-26H2,1-11H3
InChIKeyCCYHGOGQQOMSLI-UHFFFAOYSA-N
XLogP11.98
TPSA170.94 Ų
H-Bond Donors
H-Bond Acceptors13
Rotatable Bonds21
Heavy Atoms67
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500925.12
LogP ≤ 511.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

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

Analyze 1-O-[7-acetyloxy-2-(3,4-diacetyloxyphenyl)-4-oxochromen-5-yl] 4-O-[2,5,7,8-tetramethyl-2-(4,8,12-trimethyltridecyl)-3,4-dihydrochromen-6-yl] butanedioate with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-O-[7-acetyloxy-2-(3,4-diacetyloxyphenyl)-4-oxochromen-5-yl] 4-O-[2,5,7,8-tetramethyl-2-(4,8,12-trimethyltridecyl)-3,4-dihydrochromen-6-yl] butanedioate?
The IUPAC name of 1-O-[7-acetyloxy-2-(3,4-diacetyloxyphenyl)-4-oxochromen-5-yl] 4-O-[2,5,7,8-tetramethyl-2-(4,8,12-trimethyltridecyl)-3,4-dihydrochromen-6-yl] butanedioate (CID 87642232) is 1-O-[7-acetyloxy-2-(3,4-diacetyloxyphenyl)-4-oxochromen-5-yl] 4-O-[2,5,7,8-tetramethyl-2-(4,8,12-trimethyltridecyl)-3,4-dihydrochromen-6-yl] butanedioate.
What is the SMILES notation for 1-O-[7-acetyloxy-2-(3,4-diacetyloxyphenyl)-4-oxochromen-5-yl] 4-O-[2,5,7,8-tetramethyl-2-(4,8,12-trimethyltridecyl)-3,4-dihydrochromen-6-yl] butanedioate?
The canonical SMILES for 1-O-[7-acetyloxy-2-(3,4-diacetyloxyphenyl)-4-oxochromen-5-yl] 4-O-[2,5,7,8-tetramethyl-2-(4,8,12-trimethyltridecyl)-3,4-dihydrochromen-6-yl] butanedioate is CC(=O)Oc1cc(OC(=O)CCC(=O)Oc2c(C)c(C)c3c(c2C)CCC(C)(CCCC(C)CCCC(C)CCCC(C)C)O3)c2c(=O)cc(-c3ccc(OC(C)=O)c(OC(C)=O)c3)oc2c1.
What is the InChIKey of 1-O-[7-acetyloxy-2-(3,4-diacetyloxyphenyl)-4-oxochromen-5-yl] 4-O-[2,5,7,8-tetramethyl-2-(4,8,12-trimethyltridecyl)-3,4-dihydrochromen-6-yl] butanedioate?
The InChIKey is CCYHGOGQQOMSLI-UHFFFAOYSA-N. The full InChI is InChI=1S/C54H68O13/c1-31(2)15-12-16-32(3)17-13-18-33(4)19-14-25-54(11)26-24-42-36(7)52(34(5)35(6)53(42)67-54)66-50(60)23-22-49(59)65-48-29-41(61-37(8)55)28-47-51(48)43(58)30-45(64-47)40-20-21-44(62-38(9)56)46(27-40)63-39(10)57/h20-21,27-33H,12-19,22-26H2,1-11H3.
What are the key properties of 1-O-[7-acetyloxy-2-(3,4-diacetyloxyphenyl)-4-oxochromen-5-yl] 4-O-[2,5,7,8-tetramethyl-2-(4,8,12-trimethyltridecyl)-3,4-dihydrochromen-6-yl] butanedioate?
1-O-[7-acetyloxy-2-(3,4-diacetyloxyphenyl)-4-oxochromen-5-yl] 4-O-[2,5,7,8-tetramethyl-2-(4,8,12-trimethyltridecyl)-3,4-dihydrochromen-6-yl] butanedioate has a molecular weight of 925.12 g/mol, XLogP of 11.98, 21 rotatable bonds, 0 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-[7-acetyloxy-2-(3,4-diacetyloxyphenyl)-4-oxochromen-5-yl] 4-O-[2,5,7,8-tetramethyl-2-(4,8,12-trimethyltridecyl)-3,4-dihydrochromen-6-yl] butanedioate is sourced from PubChem (CID 87642232), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).