[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

C88H138O12 — CID 102108864

IUPAC[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
SMILESCCCCCCCC/C=C\CCCCCCCC(=O)Oc1cc(OC=O)c2c(=O)c(OC(=O)CCCCCCC/C=C\CCCCCCCC)c(-c3ccc(OC(=O)CCCCCCC/C=C\CCCCCCCC)c(OC(=O)CCCCCCC/C=C\CCCCCCCC)c3)oc2c1
InChIInChI=1S/C88H138O12/c1-5-9-13-17-21-25-29-33-37-41-45-49-53-57-61-65-81(90)96-76-72-79(95-74-89)85-80(73-76)99-87(88(86(85)94)100-84(93)68-64-60-56-52-48-44-40-36-32-28-24-20-16-12-8-4)75-69-70-77(97-82(91)66-62-58-54-50-46-42-38-34-30-26-22-18-14-10-6-2)78(71-75)98-83(92)67-63-59-55-51-47-43-39-35-31-27-23-19-15-11-7-3/h33-40,69-74H,5-32,41-68H2,1-4H3/b37-33-,38-34-,39-35-,40-36-
InChIKeyJBKRWLIDPBKZOQ-PMDAXIHYSA-N
MW1388.06 g/mol
LogP26.77
Rot. Bonds67

About [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

[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 (PubChem CID 102108864) has the molecular formula C88H138O12 and a molecular weight of 1388.06 g/mol. Its IUPAC name is [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.

Molecular Properties

Compound Name[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
PubChem CID102108864
Molecular FormulaC88H138O12
Molecular Weight1388.06 g/mol
Exact Mass1387.02
IUPAC Name[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
SMILESCCCCCCCC/C=C\CCCCCCCC(=O)Oc1cc(OC=O)c2c(=O)c(OC(=O)CCCCCCC/C=C\CCCCCCCC)c(-c3ccc(OC(=O)CCCCCCC/C=C\CCCCCCCC)c(OC(=O)CCCCCCC/C=C\CCCCCCCC)c3)oc2c1
InChIInChI=1S/C88H138O12/c1-5-9-13-17-21-25-29-33-37-41-45-49-53-57-61-65-81(90)96-76-72-79(95-74-89)85-80(73-76)99-87(88(86(85)94)100-84(93)68-64-60-56-52-48-44-40-36-32-28-24-20-16-12-8-4)75-69-70-77(97-82(91)66-62-58-54-50-46-42-38-34-30-26-22-18-14-10-6-2)78(71-75)98-83(92)67-63-59-55-51-47-43-39-35-31-27-23-19-15-11-7-3/h33-40,69-74H,5-32,41-68H2,1-4H3/b37-33-,38-34-,39-35-,40-36-
InChIKeyJBKRWLIDPBKZOQ-PMDAXIHYSA-N
XLogP26.77
TPSA161.71 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds67
Heavy Atoms100
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001388.06
LogP ≤ 526.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

Analyze [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 with MolForge

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Related Compounds

[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
[4-[5-acetyloxy-4-oxo-3,7-di(propanoyloxy)chromen-2-yl]-2-propanoyloxyphenyl] propanoate
CID 20728514
[6-heptadecanoyl-3,5-di(heptadecanoyloxy)-2-(4-hydroxyphenyl)-4-oxochromen-7-yl] heptadecanoate
CID 87629436
(4-methyl-2-oxochromen-7-yl) (Z)-hexadec-9-enoate
CID 89027313
[2-[3,4-di(propanoyloxy)-5-propoxyphenyl]-4-oxo-3,5-di(propanoyloxy)chromen-7-yl] propanoate
CID 166737308
[3-(3-hydroxy-4-methoxyphenyl)-4-oxochromen-7-yl] (Z)-octadec-9-enoate
CID 102295429
(4-methyl-2-oxochromen-7-yl) (Z)-octadec-9-enoate;(4-methyl-2-oxochromen-7-yl) propanoate
CID 157114062
(2-oxochromen-7-yl) octadeca-6,9,12-trienoate
CID 53393978
[4-(7-hydroxy-4-oxochromen-3-yl)phenyl] (Z)-octadec-9-enoate
CID 15484321
(E)-3-[3,4-bis[[(Z)-octadec-9-enoyl]oxy]phenyl]prop-2-enoic acid
CID 171463181
(4-methoxy-2-nonanoyloxyphenyl) nonanoate
CID 140675759
[3-pentadecanoyloxy-5-[2,4,6-tri(pentadecanoyloxy)phenyl]phenyl] pentadecanoate
CID 102446570

Frequently Asked Questions

What is the IUPAC name of [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?
The IUPAC name of [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) is [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.
What is the SMILES notation for [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?
The canonical SMILES for [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 is CCCCCCCC/C=C\CCCCCCCC(=O)Oc1cc(OC=O)c2c(=O)c(OC(=O)CCCCCCC/C=C\CCCCCCCC)c(-c3ccc(OC(=O)CCCCCCC/C=C\CCCCCCCC)c(OC(=O)CCCCCCC/C=C\CCCCCCCC)c3)oc2c1.
What is the InChIKey of [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?
The InChIKey is JBKRWLIDPBKZOQ-PMDAXIHYSA-N. The full InChI is InChI=1S/C88H138O12/c1-5-9-13-17-21-25-29-33-37-41-45-49-53-57-61-65-81(90)96-76-72-79(95-74-89)85-80(73-76)99-87(88(86(85)94)100-84(93)68-64-60-56-52-48-44-40-36-32-28-24-20-16-12-8-4)75-69-70-77(97-82(91)66-62-58-54-50-46-42-38-34-30-26-22-18-14-10-6-2)78(71-75)98-83(92)67-63-59-55-51-47-43-39-35-31-27-23-19-15-11-7-3/h33-40,69-74H,5-32,41-68H2,1-4H3/b37-33-,38-34-,39-35-,40-36-.
What are the key properties of [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?
[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 has a molecular weight of 1388.06 g/mol, XLogP of 26.77, 67 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for [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 is sourced from PubChem (CID 102108864), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).