[6,8-di(heptanoyl)-3-heptanoyloxy-7-hydroxy-2-(4-hydroxyphenyl)-4-oxochromen-5-yl] heptanoate

C43H58O10 — CID 140536586

IUPAC[6,8-di(heptanoyl)-3-heptanoyloxy-7-hydroxy-2-(4-hydroxyphenyl)-4-oxochromen-5-yl] heptanoate
SMILESCCCCCCC(=O)Oc1c(-c2ccc(O)cc2)oc2c(C(=O)CCCCCC)c(O)c(C(=O)CCCCCC)c(OC(=O)CCCCCC)c2c1=O
InChIInChI=1S/C43H58O10/c1-5-9-13-17-21-31(45)35-38(49)36(32(46)22-18-14-10-6-2)42-37(41(35)51-33(47)23-19-15-11-7-3)39(50)43(52-34(48)24-20-16-12-8-4)40(53-42)29-25-27-30(44)28-26-29/h25-28,44,49H,5-24H2,1-4H3
InChIKeySFUOAUMJVZGQAZ-UHFFFAOYSA-N
MW734.93 g/mol
LogP10.93
Rot. Bonds25

About [6,8-di(heptanoyl)-3-heptanoyloxy-7-hydroxy-2-(4-hydroxyphenyl)-4-oxochromen-5-yl] heptanoate

[6,8-di(heptanoyl)-3-heptanoyloxy-7-hydroxy-2-(4-hydroxyphenyl)-4-oxochromen-5-yl] heptanoate (PubChem CID 140536586) has the molecular formula C43H58O10 and a molecular weight of 734.93 g/mol. Its IUPAC name is [6,8-di(heptanoyl)-3-heptanoyloxy-7-hydroxy-2-(4-hydroxyphenyl)-4-oxochromen-5-yl] heptanoate.

Molecular Properties

Compound Name[6,8-di(heptanoyl)-3-heptanoyloxy-7-hydroxy-2-(4-hydroxyphenyl)-4-oxochromen-5-yl] heptanoate
PubChem CID140536586
Molecular FormulaC43H58O10
Molecular Weight734.93 g/mol
Exact Mass734.40
IUPAC Name[6,8-di(heptanoyl)-3-heptanoyloxy-7-hydroxy-2-(4-hydroxyphenyl)-4-oxochromen-5-yl] heptanoate
SMILESCCCCCCC(=O)Oc1c(-c2ccc(O)cc2)oc2c(C(=O)CCCCCC)c(O)c(C(=O)CCCCCC)c(OC(=O)CCCCCC)c2c1=O
InChIInChI=1S/C43H58O10/c1-5-9-13-17-21-31(45)35-38(49)36(32(46)22-18-14-10-6-2)42-37(41(35)51-33(47)23-19-15-11-7-3)39(50)43(52-34(48)24-20-16-12-8-4)40(53-42)29-25-27-30(44)28-26-29/h25-28,44,49H,5-24H2,1-4H3
InChIKeySFUOAUMJVZGQAZ-UHFFFAOYSA-N
XLogP10.93
TPSA157.41 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds25
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500734.93
LogP ≤ 510.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [6,8-di(heptanoyl)-3-heptanoyloxy-7-hydroxy-2-(4-hydroxyphenyl)-4-oxochromen-5-yl] heptanoate?
The IUPAC name of [6,8-di(heptanoyl)-3-heptanoyloxy-7-hydroxy-2-(4-hydroxyphenyl)-4-oxochromen-5-yl] heptanoate (CID 140536586) is [6,8-di(heptanoyl)-3-heptanoyloxy-7-hydroxy-2-(4-hydroxyphenyl)-4-oxochromen-5-yl] heptanoate.
What is the SMILES notation for [6,8-di(heptanoyl)-3-heptanoyloxy-7-hydroxy-2-(4-hydroxyphenyl)-4-oxochromen-5-yl] heptanoate?
The canonical SMILES for [6,8-di(heptanoyl)-3-heptanoyloxy-7-hydroxy-2-(4-hydroxyphenyl)-4-oxochromen-5-yl] heptanoate is CCCCCCC(=O)Oc1c(-c2ccc(O)cc2)oc2c(C(=O)CCCCCC)c(O)c(C(=O)CCCCCC)c(OC(=O)CCCCCC)c2c1=O.
What is the InChIKey of [6,8-di(heptanoyl)-3-heptanoyloxy-7-hydroxy-2-(4-hydroxyphenyl)-4-oxochromen-5-yl] heptanoate?
The InChIKey is SFUOAUMJVZGQAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H58O10/c1-5-9-13-17-21-31(45)35-38(49)36(32(46)22-18-14-10-6-2)42-37(41(35)51-33(47)23-19-15-11-7-3)39(50)43(52-34(48)24-20-16-12-8-4)40(53-42)29-25-27-30(44)28-26-29/h25-28,44,49H,5-24H2,1-4H3.
What are the key properties of [6,8-di(heptanoyl)-3-heptanoyloxy-7-hydroxy-2-(4-hydroxyphenyl)-4-oxochromen-5-yl] heptanoate?
[6,8-di(heptanoyl)-3-heptanoyloxy-7-hydroxy-2-(4-hydroxyphenyl)-4-oxochromen-5-yl] heptanoate has a molecular weight of 734.93 g/mol, XLogP of 10.93, 25 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [6,8-di(heptanoyl)-3-heptanoyloxy-7-hydroxy-2-(4-hydroxyphenyl)-4-oxochromen-5-yl] heptanoate is sourced from PubChem (CID 140536586), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).