[2-(3,4-dihydroxyphenyl)-6,8-di(hexanoyl)-3,7-di(hexanoyloxy)-4-oxochromen-5-yl] hexanoate

C45H60O12 — CID 68940706

IUPAC[2-(3,4-dihydroxyphenyl)-6,8-di(hexanoyl)-3,7-di(hexanoyloxy)-4-oxochromen-5-yl] hexanoate
SMILESCCCCCC(=O)Oc1c(C(=O)CCCCC)c(OC(=O)CCCCC)c2c(=O)c(OC(=O)CCCCC)c(-c3ccc(O)c(O)c3)oc2c1C(=O)CCCCC
InChIInChI=1S/C45H60O12/c1-6-11-16-21-31(47)37-42(54-34(50)23-18-13-8-3)38(32(48)22-17-12-7-2)44-39(43(37)55-35(51)24-19-14-9-4)40(53)45(56-36(52)25-20-15-10-5)41(57-44)29-26-27-30(46)33(49)28-29/h26-28,46,49H,6-25H2,1-5H3
InChIKeyNBFKCEJUJJQYHO-UHFFFAOYSA-N
MW792.96 g/mol
LogP10.85
Rot. Bonds26

About [2-(3,4-dihydroxyphenyl)-6,8-di(hexanoyl)-3,7-di(hexanoyloxy)-4-oxochromen-5-yl] hexanoate

[2-(3,4-dihydroxyphenyl)-6,8-di(hexanoyl)-3,7-di(hexanoyloxy)-4-oxochromen-5-yl] hexanoate (PubChem CID 68940706) has the molecular formula C45H60O12 and a molecular weight of 792.96 g/mol. Its IUPAC name is [2-(3,4-dihydroxyphenyl)-6,8-di(hexanoyl)-3,7-di(hexanoyloxy)-4-oxochromen-5-yl] hexanoate.

Molecular Properties

Compound Name[2-(3,4-dihydroxyphenyl)-6,8-di(hexanoyl)-3,7-di(hexanoyloxy)-4-oxochromen-5-yl] hexanoate
PubChem CID68940706
Molecular FormulaC45H60O12
Molecular Weight792.96 g/mol
Exact Mass792.41
IUPAC Name[2-(3,4-dihydroxyphenyl)-6,8-di(hexanoyl)-3,7-di(hexanoyloxy)-4-oxochromen-5-yl] hexanoate
SMILESCCCCCC(=O)Oc1c(C(=O)CCCCC)c(OC(=O)CCCCC)c2c(=O)c(OC(=O)CCCCC)c(-c3ccc(O)c(O)c3)oc2c1C(=O)CCCCC
InChIInChI=1S/C45H60O12/c1-6-11-16-21-31(47)37-42(54-34(50)23-18-13-8-3)38(32(48)22-17-12-7-2)44-39(43(37)55-35(51)24-19-14-9-4)40(53)45(56-36(52)25-20-15-10-5)41(57-44)29-26-27-30(46)33(49)28-29/h26-28,46,49H,6-25H2,1-5H3
InChIKeyNBFKCEJUJJQYHO-UHFFFAOYSA-N
XLogP10.85
TPSA183.71 Ų
H-Bond Donors2
H-Bond Acceptors12
Rotatable Bonds26
Heavy Atoms57
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500792.96
LogP ≤ 510.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

Analyze [2-(3,4-dihydroxyphenyl)-6,8-di(hexanoyl)-3,7-di(hexanoyloxy)-4-oxochromen-5-yl] hexanoate with MolForge

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Related Compounds

[6,8-di(heptanoyl)-3-heptanoyloxy-7-hydroxy-2-(4-hydroxyphenyl)-4-oxochromen-5-yl] heptanoate
CID 140536586
[6-heptadecanoyl-3,5-di(heptadecanoyloxy)-2-(4-hydroxyphenyl)-4-oxochromen-7-yl] heptadecanoate
CID 87629436
[2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-4-oxochromen-3-yl] butanoate
CID 5482938
[2-(2,4-dihydroxyphenyl)-6-nonanoyl-3,5-di(nonanoyloxy)-4-oxochromen-7-yl] nonanoate
CID 68933808
3-butoxy-2-(3,4-dihydroxyphenyl)-5,7-dihydroxychromen-4-one
CID 118711941
N-[2-[2-[2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-4-oxochromen-3-yl]oxyethoxy]ethyl]docosanamide
CID 137399154
(2,6-dihydroxyphenyl) octadecanoate
CID 67788955
[4-[5-formyloxy-3,7-bis[[(Z)-octadec-9-enoyl]oxy]-4-oxochromen-2-yl]-2-[(Z)-octadec-9-enoyl]oxyphenyl] (Z)-octadec-9-enoate
CID 102108864
3-butyl-2-(3,4-dihydroxyphenyl)-5,7,8-trimethoxychromen-4-one
CID 14873671
(2,4,6-trihydroxyphenyl) hexadecanoate
CID 70607644
2-(3,4-dihydroxyphenyl)-5-hydroxy-3,6,7-trimethoxy-8-methylchromen-4-one
CID 15137940
2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-3-propoxychromen-4-one
CID 91669171

Frequently Asked Questions

What is the IUPAC name of [2-(3,4-dihydroxyphenyl)-6,8-di(hexanoyl)-3,7-di(hexanoyloxy)-4-oxochromen-5-yl] hexanoate?
The IUPAC name of [2-(3,4-dihydroxyphenyl)-6,8-di(hexanoyl)-3,7-di(hexanoyloxy)-4-oxochromen-5-yl] hexanoate (CID 68940706) is [2-(3,4-dihydroxyphenyl)-6,8-di(hexanoyl)-3,7-di(hexanoyloxy)-4-oxochromen-5-yl] hexanoate.
What is the SMILES notation for [2-(3,4-dihydroxyphenyl)-6,8-di(hexanoyl)-3,7-di(hexanoyloxy)-4-oxochromen-5-yl] hexanoate?
The canonical SMILES for [2-(3,4-dihydroxyphenyl)-6,8-di(hexanoyl)-3,7-di(hexanoyloxy)-4-oxochromen-5-yl] hexanoate is CCCCCC(=O)Oc1c(C(=O)CCCCC)c(OC(=O)CCCCC)c2c(=O)c(OC(=O)CCCCC)c(-c3ccc(O)c(O)c3)oc2c1C(=O)CCCCC.
What is the InChIKey of [2-(3,4-dihydroxyphenyl)-6,8-di(hexanoyl)-3,7-di(hexanoyloxy)-4-oxochromen-5-yl] hexanoate?
The InChIKey is NBFKCEJUJJQYHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H60O12/c1-6-11-16-21-31(47)37-42(54-34(50)23-18-13-8-3)38(32(48)22-17-12-7-2)44-39(43(37)55-35(51)24-19-14-9-4)40(53)45(56-36(52)25-20-15-10-5)41(57-44)29-26-27-30(46)33(49)28-29/h26-28,46,49H,6-25H2,1-5H3.
What are the key properties of [2-(3,4-dihydroxyphenyl)-6,8-di(hexanoyl)-3,7-di(hexanoyloxy)-4-oxochromen-5-yl] hexanoate?
[2-(3,4-dihydroxyphenyl)-6,8-di(hexanoyl)-3,7-di(hexanoyloxy)-4-oxochromen-5-yl] hexanoate has a molecular weight of 792.96 g/mol, XLogP of 10.85, 26 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(3,4-dihydroxyphenyl)-6,8-di(hexanoyl)-3,7-di(hexanoyloxy)-4-oxochromen-5-yl] hexanoate is sourced from PubChem (CID 68940706), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).