[2-(2,4-dihydroxyphenyl)-6-nonanoyl-3,5-di(nonanoyloxy)-4-oxochromen-7-yl] nonanoate

C51H74O11 — CID 68933808

IUPAC[2-(2,4-dihydroxyphenyl)-6-nonanoyl-3,5-di(nonanoyloxy)-4-oxochromen-7-yl] nonanoate
SMILESCCCCCCCCC(=O)Oc1cc2oc(-c3ccc(O)cc3O)c(OC(=O)CCCCCCCC)c(=O)c2c(OC(=O)CCCCCCCC)c1C(=O)CCCCCCCC
InChIInChI=1S/C51H74O11/c1-5-9-13-17-21-25-29-39(53)46-41(59-43(55)30-26-22-18-14-10-6-2)36-42-47(50(46)61-44(56)31-27-23-19-15-11-7-3)48(58)51(62-45(57)32-28-24-20-16-12-8-4)49(60-42)38-34-33-37(52)35-40(38)54/h33-36,52,54H,5-32H2,1-4H3
InChIKeyPYXMFVSZCSDLGJ-UHFFFAOYSA-N
MW863.14 g/mol
LogP13.77
Rot. Bonds33

About [2-(2,4-dihydroxyphenyl)-6-nonanoyl-3,5-di(nonanoyloxy)-4-oxochromen-7-yl] nonanoate

[2-(2,4-dihydroxyphenyl)-6-nonanoyl-3,5-di(nonanoyloxy)-4-oxochromen-7-yl] nonanoate (PubChem CID 68933808) has the molecular formula C51H74O11 and a molecular weight of 863.14 g/mol. Its IUPAC name is [2-(2,4-dihydroxyphenyl)-6-nonanoyl-3,5-di(nonanoyloxy)-4-oxochromen-7-yl] nonanoate.

Molecular Properties

Compound Name[2-(2,4-dihydroxyphenyl)-6-nonanoyl-3,5-di(nonanoyloxy)-4-oxochromen-7-yl] nonanoate
PubChem CID68933808
Molecular FormulaC51H74O11
Molecular Weight863.14 g/mol
Exact Mass862.52
IUPAC Name[2-(2,4-dihydroxyphenyl)-6-nonanoyl-3,5-di(nonanoyloxy)-4-oxochromen-7-yl] nonanoate
SMILESCCCCCCCCC(=O)Oc1cc2oc(-c3ccc(O)cc3O)c(OC(=O)CCCCCCCC)c(=O)c2c(OC(=O)CCCCCCCC)c1C(=O)CCCCCCCC
InChIInChI=1S/C51H74O11/c1-5-9-13-17-21-25-29-39(53)46-41(59-43(55)30-26-22-18-14-10-6-2)36-42-47(50(46)61-44(56)31-27-23-19-15-11-7-3)48(58)51(62-45(57)32-28-24-20-16-12-8-4)49(60-42)38-34-33-37(52)35-40(38)54/h33-36,52,54H,5-32H2,1-4H3
InChIKeyPYXMFVSZCSDLGJ-UHFFFAOYSA-N
XLogP13.77
TPSA166.64 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds33
Heavy Atoms62
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500863.14
LogP ≤ 513.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

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Related Compounds

[6-heptadecanoyl-3,5-di(heptadecanoyloxy)-2-(4-hydroxyphenyl)-4-oxochromen-7-yl] heptadecanoate
CID 87629436
[6,8-di(heptanoyl)-3-heptanoyloxy-7-hydroxy-2-(4-hydroxyphenyl)-4-oxochromen-5-yl] heptanoate
CID 140536586
[2-(3,4-dihydroxyphenyl)-6,8-di(hexanoyl)-3,7-di(hexanoyloxy)-4-oxochromen-5-yl] hexanoate
CID 68940706
(2,4,6-trihydroxyphenyl) hexadecanoate
CID 70607644
[2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-4-oxochromen-3-yl] butanoate
CID 5482938
(7-hydroxy-3-oxophenoxazin-1-yl) octanoate
CID 153418757
[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
[4-[3,5-dihydroxy-7-[(Z)-octadec-9-enoyl]oxy-4-oxochromen-2-yl]-2-[(Z)-octadec-9-enoyl]oxyphenyl] (Z)-octadec-9-enoate
CID 132548559
(2-hydroxy-5-oxocyclohepta-1,3,6-trien-1-yl) octanoate
CID 15339454
(2,6-dihydroxyphenyl) octadecanoate
CID 67788955
1-(2,4,6-trihydroxyphenyl)hexadecan-1-one
CID 23426751
[3,6,7,10,11-penta(undecanoyloxy)triphenylen-2-yl] undecanoate
CID 131883737

Frequently Asked Questions

What is the IUPAC name of [2-(2,4-dihydroxyphenyl)-6-nonanoyl-3,5-di(nonanoyloxy)-4-oxochromen-7-yl] nonanoate?
The IUPAC name of [2-(2,4-dihydroxyphenyl)-6-nonanoyl-3,5-di(nonanoyloxy)-4-oxochromen-7-yl] nonanoate (CID 68933808) is [2-(2,4-dihydroxyphenyl)-6-nonanoyl-3,5-di(nonanoyloxy)-4-oxochromen-7-yl] nonanoate.
What is the SMILES notation for [2-(2,4-dihydroxyphenyl)-6-nonanoyl-3,5-di(nonanoyloxy)-4-oxochromen-7-yl] nonanoate?
The canonical SMILES for [2-(2,4-dihydroxyphenyl)-6-nonanoyl-3,5-di(nonanoyloxy)-4-oxochromen-7-yl] nonanoate is CCCCCCCCC(=O)Oc1cc2oc(-c3ccc(O)cc3O)c(OC(=O)CCCCCCCC)c(=O)c2c(OC(=O)CCCCCCCC)c1C(=O)CCCCCCCC.
What is the InChIKey of [2-(2,4-dihydroxyphenyl)-6-nonanoyl-3,5-di(nonanoyloxy)-4-oxochromen-7-yl] nonanoate?
The InChIKey is PYXMFVSZCSDLGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C51H74O11/c1-5-9-13-17-21-25-29-39(53)46-41(59-43(55)30-26-22-18-14-10-6-2)36-42-47(50(46)61-44(56)31-27-23-19-15-11-7-3)48(58)51(62-45(57)32-28-24-20-16-12-8-4)49(60-42)38-34-33-37(52)35-40(38)54/h33-36,52,54H,5-32H2,1-4H3.
What are the key properties of [2-(2,4-dihydroxyphenyl)-6-nonanoyl-3,5-di(nonanoyloxy)-4-oxochromen-7-yl] nonanoate?
[2-(2,4-dihydroxyphenyl)-6-nonanoyl-3,5-di(nonanoyloxy)-4-oxochromen-7-yl] nonanoate has a molecular weight of 863.14 g/mol, XLogP of 13.77, 33 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2,4-dihydroxyphenyl)-6-nonanoyl-3,5-di(nonanoyloxy)-4-oxochromen-7-yl] nonanoate is sourced from PubChem (CID 68933808), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).