[6-heptadecanoyl-3,5-di(heptadecanoyloxy)-2-(4-hydroxyphenyl)-4-oxochromen-7-yl] heptadecanoate

C83H138O10 — CID 87629436

IUPAC[6-heptadecanoyl-3,5-di(heptadecanoyloxy)-2-(4-hydroxyphenyl)-4-oxochromen-7-yl] heptadecanoate
SMILESCCCCCCCCCCCCCCCCC(=O)Oc1cc2oc(-c3ccc(O)cc3)c(OC(=O)CCCCCCCCCCCCCCCC)c(=O)c2c(OC(=O)CCCCCCCCCCCCCCCC)c1C(=O)CCCCCCCCCCCCCCCC
InChIInChI=1S/C83H138O10/c1-5-9-13-17-21-25-29-33-37-41-45-49-53-57-61-72(85)78-73(90-75(86)62-58-54-50-46-42-38-34-30-26-22-18-14-10-6-2)69-74-79(82(78)92-76(87)63-59-55-51-47-43-39-35-31-27-23-19-15-11-7-3)80(89)83(81(91-74)70-65-67-71(84)68-66-70)93-77(88)64-60-56-52-48-44-40-36-32-28-24-20-16-12-8-4/h65-69,84H,5-64H2,1-4H3
InChIKeyPNSOLKMVWKFYDR-UHFFFAOYSA-N
MW1296.01 g/mol
LogP26.55
Rot. Bonds65

About [6-heptadecanoyl-3,5-di(heptadecanoyloxy)-2-(4-hydroxyphenyl)-4-oxochromen-7-yl] heptadecanoate

[6-heptadecanoyl-3,5-di(heptadecanoyloxy)-2-(4-hydroxyphenyl)-4-oxochromen-7-yl] heptadecanoate (PubChem CID 87629436) has the molecular formula C83H138O10 and a molecular weight of 1296.01 g/mol. Its IUPAC name is [6-heptadecanoyl-3,5-di(heptadecanoyloxy)-2-(4-hydroxyphenyl)-4-oxochromen-7-yl] heptadecanoate.

Molecular Properties

Compound Name[6-heptadecanoyl-3,5-di(heptadecanoyloxy)-2-(4-hydroxyphenyl)-4-oxochromen-7-yl] heptadecanoate
PubChem CID87629436
Molecular FormulaC83H138O10
Molecular Weight1296.01 g/mol
Exact Mass1295.03
IUPAC Name[6-heptadecanoyl-3,5-di(heptadecanoyloxy)-2-(4-hydroxyphenyl)-4-oxochromen-7-yl] heptadecanoate
SMILESCCCCCCCCCCCCCCCCC(=O)Oc1cc2oc(-c3ccc(O)cc3)c(OC(=O)CCCCCCCCCCCCCCCC)c(=O)c2c(OC(=O)CCCCCCCCCCCCCCCC)c1C(=O)CCCCCCCCCCCCCCCC
InChIInChI=1S/C83H138O10/c1-5-9-13-17-21-25-29-33-37-41-45-49-53-57-61-72(85)78-73(90-75(86)62-58-54-50-46-42-38-34-30-26-22-18-14-10-6-2)69-74-79(82(78)92-76(87)63-59-55-51-47-43-39-35-31-27-23-19-15-11-7-3)80(89)83(81(91-74)70-65-67-71(84)68-66-70)93-77(88)64-60-56-52-48-44-40-36-32-28-24-20-16-12-8-4/h65-69,84H,5-64H2,1-4H3
InChIKeyPNSOLKMVWKFYDR-UHFFFAOYSA-N
XLogP26.55
TPSA146.41 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds65
Heavy Atoms93
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001296.01
LogP ≤ 526.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze [6-heptadecanoyl-3,5-di(heptadecanoyloxy)-2-(4-hydroxyphenyl)-4-oxochromen-7-yl] heptadecanoate with MolForge

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Launch Full Analysis

Related Compounds

[2-(2,4-dihydroxyphenyl)-6-nonanoyl-3,5-di(nonanoyloxy)-4-oxochromen-7-yl] nonanoate
CID 68933808
[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
[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
[2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-4-oxochromen-3-yl] butanoate
CID 5482938
[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
(7-hydroxy-4-oxo-2-phenylchromen-5-yl) hexanoate
CID 11035561
[3,6,7,10,11-penta(undecanoyloxy)triphenylen-2-yl] undecanoate
CID 131883737
[3,6,7,10,11-penta(dodecanoyloxy)triphenylen-2-yl] dodecanoate
CID 101120967
[3,6,7,10,11-penta(nonanoyloxy)triphenylen-2-yl] nonanoate
CID 131883736
[4-(4-dodecanoyloxy-5-oxocyclohepta-1,3,6-trien-1-yl)-7-oxocyclohepta-1,3,5-trien-1-yl] dodecanoate
CID 101140709
N-[2-[2-[2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-4-oxochromen-3-yl]oxyethoxy]ethyl]docosanamide
CID 137399154

Frequently Asked Questions

What is the IUPAC name of [6-heptadecanoyl-3,5-di(heptadecanoyloxy)-2-(4-hydroxyphenyl)-4-oxochromen-7-yl] heptadecanoate?
The IUPAC name of [6-heptadecanoyl-3,5-di(heptadecanoyloxy)-2-(4-hydroxyphenyl)-4-oxochromen-7-yl] heptadecanoate (CID 87629436) is [6-heptadecanoyl-3,5-di(heptadecanoyloxy)-2-(4-hydroxyphenyl)-4-oxochromen-7-yl] heptadecanoate.
What is the SMILES notation for [6-heptadecanoyl-3,5-di(heptadecanoyloxy)-2-(4-hydroxyphenyl)-4-oxochromen-7-yl] heptadecanoate?
The canonical SMILES for [6-heptadecanoyl-3,5-di(heptadecanoyloxy)-2-(4-hydroxyphenyl)-4-oxochromen-7-yl] heptadecanoate is CCCCCCCCCCCCCCCCC(=O)Oc1cc2oc(-c3ccc(O)cc3)c(OC(=O)CCCCCCCCCCCCCCCC)c(=O)c2c(OC(=O)CCCCCCCCCCCCCCCC)c1C(=O)CCCCCCCCCCCCCCCC.
What is the InChIKey of [6-heptadecanoyl-3,5-di(heptadecanoyloxy)-2-(4-hydroxyphenyl)-4-oxochromen-7-yl] heptadecanoate?
The InChIKey is PNSOLKMVWKFYDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C83H138O10/c1-5-9-13-17-21-25-29-33-37-41-45-49-53-57-61-72(85)78-73(90-75(86)62-58-54-50-46-42-38-34-30-26-22-18-14-10-6-2)69-74-79(82(78)92-76(87)63-59-55-51-47-43-39-35-31-27-23-19-15-11-7-3)80(89)83(81(91-74)70-65-67-71(84)68-66-70)93-77(88)64-60-56-52-48-44-40-36-32-28-24-20-16-12-8-4/h65-69,84H,5-64H2,1-4H3.
What are the key properties of [6-heptadecanoyl-3,5-di(heptadecanoyloxy)-2-(4-hydroxyphenyl)-4-oxochromen-7-yl] heptadecanoate?
[6-heptadecanoyl-3,5-di(heptadecanoyloxy)-2-(4-hydroxyphenyl)-4-oxochromen-7-yl] heptadecanoate has a molecular weight of 1296.01 g/mol, XLogP of 26.55, 65 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [6-heptadecanoyl-3,5-di(heptadecanoyloxy)-2-(4-hydroxyphenyl)-4-oxochromen-7-yl] heptadecanoate is sourced from PubChem (CID 87629436), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).