[4-[3,5-dihydroxy-7-[(Z)-octadec-9-enoyl]oxy-4-oxochromen-2-yl]-2-[(Z)-octadec-9-enoyl]oxyphenyl] (Z)-octadec-9-enoate

C69H106O10 — CID 132548559

IUPAC[4-[3,5-dihydroxy-7-[(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(O)c2c(=O)c(O)c(-c3ccc(OC(=O)CCCCCCC/C=C\CCCCCCCC)c(OC(=O)CCCCCCC/C=C\CCCCCCCC)c3)oc2c1
InChIInChI=1S/C69H106O10/c1-4-7-10-13-16-19-22-25-28-31-34-37-40-43-46-49-63(71)76-58-55-59(70)66-62(56-58)79-69(68(75)67(66)74)57-52-53-60(77-64(72)50-47-44-41-38-35-32-29-26-23-20-17-14-11-8-5-2)61(54-57)78-65(73)51-48-45-42-39-36-33-30-27-24-21-18-15-12-9-6-3/h25-30,52-56,70,75H,4-24,31-51H2,1-3H3/b28-25-,29-26-,30-27-
InChIKeyVKYOXXDEZBHMCS-IUPFWZBJSA-N
MW1095.60 g/mol
LogP20.70
Rot. Bonds49

About [4-[3,5-dihydroxy-7-[(Z)-octadec-9-enoyl]oxy-4-oxochromen-2-yl]-2-[(Z)-octadec-9-enoyl]oxyphenyl] (Z)-octadec-9-enoate

[4-[3,5-dihydroxy-7-[(Z)-octadec-9-enoyl]oxy-4-oxochromen-2-yl]-2-[(Z)-octadec-9-enoyl]oxyphenyl] (Z)-octadec-9-enoate (PubChem CID 132548559) has the molecular formula C69H106O10 and a molecular weight of 1095.60 g/mol. Its IUPAC name is [4-[3,5-dihydroxy-7-[(Z)-octadec-9-enoyl]oxy-4-oxochromen-2-yl]-2-[(Z)-octadec-9-enoyl]oxyphenyl] (Z)-octadec-9-enoate.

Molecular Properties

Compound Name[4-[3,5-dihydroxy-7-[(Z)-octadec-9-enoyl]oxy-4-oxochromen-2-yl]-2-[(Z)-octadec-9-enoyl]oxyphenyl] (Z)-octadec-9-enoate
PubChem CID132548559
Molecular FormulaC69H106O10
Molecular Weight1095.60 g/mol
Exact Mass1094.78
IUPAC Name[4-[3,5-dihydroxy-7-[(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(O)c2c(=O)c(O)c(-c3ccc(OC(=O)CCCCCCC/C=C\CCCCCCCC)c(OC(=O)CCCCCCC/C=C\CCCCCCCC)c3)oc2c1
InChIInChI=1S/C69H106O10/c1-4-7-10-13-16-19-22-25-28-31-34-37-40-43-46-49-63(71)76-58-55-59(70)66-62(56-58)79-69(68(75)67(66)74)57-52-53-60(77-64(72)50-47-44-41-38-35-32-29-26-23-20-17-14-11-8-5-2)61(54-57)78-65(73)51-48-45-42-39-36-33-30-27-24-21-18-15-12-9-6-3/h25-30,52-56,70,75H,4-24,31-51H2,1-3H3/b28-25-,29-26-,30-27-
InChIKeyVKYOXXDEZBHMCS-IUPFWZBJSA-N
XLogP20.70
TPSA149.57 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds49
Heavy Atoms79
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001095.60
LogP ≤ 520.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze [4-[3,5-dihydroxy-7-[(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-[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-methyl-2-oxochromen-7-yl) (Z)-hexadec-9-enoate
CID 89027313
[3-(3-hydroxy-4-methoxyphenyl)-4-oxochromen-7-yl] (Z)-octadec-9-enoate
CID 102295429
(2-oxochromen-7-yl) octadeca-6,9,12-trienoate
CID 53393978
(3-hydroxy-5-propan-2-yloxyphenyl) (9Z,12Z)-octadeca-9,12-dienoate
CID 135188325
(3-formyl-5-octadeca-9,12-dienoyloxyphenyl) octadeca-9,12-dienoate
CID 123217724
[4-(7-hydroxy-4-oxochromen-3-yl)phenyl] (Z)-octadec-9-enoate
CID 15484321
(4-hexyl-3-hydroxyphenyl) (Z)-octadec-9-enoate
CID 68852300
(4-methyl-2-oxochromen-7-yl) (Z)-octadec-9-enoate;(4-methyl-2-oxochromen-7-yl) propanoate
CID 157114062
(4-formyl-2-methoxyphenyl) (9Z,12Z)-octadeca-9,12-dienoate
CID 24858917
[6-heptadecanoyl-3,5-di(heptadecanoyloxy)-2-(4-hydroxyphenyl)-4-oxochromen-7-yl] heptadecanoate
CID 87629436
(E)-3-[3,4-bis[[(Z)-octadec-9-enoyl]oxy]phenyl]prop-2-enoic acid
CID 171463181

Frequently Asked Questions

What is the IUPAC name of [4-[3,5-dihydroxy-7-[(Z)-octadec-9-enoyl]oxy-4-oxochromen-2-yl]-2-[(Z)-octadec-9-enoyl]oxyphenyl] (Z)-octadec-9-enoate?
The IUPAC name of [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) is [4-[3,5-dihydroxy-7-[(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-[3,5-dihydroxy-7-[(Z)-octadec-9-enoyl]oxy-4-oxochromen-2-yl]-2-[(Z)-octadec-9-enoyl]oxyphenyl] (Z)-octadec-9-enoate?
The canonical SMILES for [4-[3,5-dihydroxy-7-[(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(O)c2c(=O)c(O)c(-c3ccc(OC(=O)CCCCCCC/C=C\CCCCCCCC)c(OC(=O)CCCCCCC/C=C\CCCCCCCC)c3)oc2c1.
What is the InChIKey of [4-[3,5-dihydroxy-7-[(Z)-octadec-9-enoyl]oxy-4-oxochromen-2-yl]-2-[(Z)-octadec-9-enoyl]oxyphenyl] (Z)-octadec-9-enoate?
The InChIKey is VKYOXXDEZBHMCS-IUPFWZBJSA-N. The full InChI is InChI=1S/C69H106O10/c1-4-7-10-13-16-19-22-25-28-31-34-37-40-43-46-49-63(71)76-58-55-59(70)66-62(56-58)79-69(68(75)67(66)74)57-52-53-60(77-64(72)50-47-44-41-38-35-32-29-26-23-20-17-14-11-8-5-2)61(54-57)78-65(73)51-48-45-42-39-36-33-30-27-24-21-18-15-12-9-6-3/h25-30,52-56,70,75H,4-24,31-51H2,1-3H3/b28-25-,29-26-,30-27-.
What are the key properties of [4-[3,5-dihydroxy-7-[(Z)-octadec-9-enoyl]oxy-4-oxochromen-2-yl]-2-[(Z)-octadec-9-enoyl]oxyphenyl] (Z)-octadec-9-enoate?
[4-[3,5-dihydroxy-7-[(Z)-octadec-9-enoyl]oxy-4-oxochromen-2-yl]-2-[(Z)-octadec-9-enoyl]oxyphenyl] (Z)-octadec-9-enoate has a molecular weight of 1095.60 g/mol, XLogP of 20.70, 49 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[3,5-dihydroxy-7-[(Z)-octadec-9-enoyl]oxy-4-oxochromen-2-yl]-2-[(Z)-octadec-9-enoyl]oxyphenyl] (Z)-octadec-9-enoate is sourced from PubChem (CID 132548559), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).