2-hydroxy-3-[16-(2-hydroxy-5-methoxy-3,6-dioxocyclohexa-1,4-dien-1-yl)hexadec-8-enyl]-5-methoxy-6-methylcyclohexa-2,5-diene-1,4-dione

C31H42O8 — CID 67882571

IUPAC2-hydroxy-3-[16-(2-hydroxy-5-methoxy-3,6-dioxocyclohexa-1,4-dien-1-yl)hexadec-8-enyl]-5-methoxy-6-methylcyclohexa-2,5-diene-1,4-dione
SMILESCOC1=CC(=O)C(O)=C(CCCCCCCC=CCCCCCCCC2=C(O)C(=O)C(C)=C(OC)C2=O)C1=O
InChIInChI=1S/C31H42O8/c1-21-26(33)29(36)23(30(37)31(21)39-3)19-17-15-13-11-9-7-5-4-6-8-10-12-14-16-18-22-27(34)24(32)20-25(38-2)28(22)35/h4-5,20,34,36H,6-19H2,1-3H3
InChIKeyCEYKFDJEGPDJSH-UHFFFAOYSA-N
MW542.67 g/mol
LogP6.38
Rot. Bonds18

About 2-hydroxy-3-[16-(2-hydroxy-5-methoxy-3,6-dioxocyclohexa-1,4-dien-1-yl)hexadec-8-enyl]-5-methoxy-6-methylcyclohexa-2,5-diene-1,4-dione

2-hydroxy-3-[16-(2-hydroxy-5-methoxy-3,6-dioxocyclohexa-1,4-dien-1-yl)hexadec-8-enyl]-5-methoxy-6-methylcyclohexa-2,5-diene-1,4-dione (PubChem CID 67882571) has the molecular formula C31H42O8 and a molecular weight of 542.67 g/mol. Its IUPAC name is 2-hydroxy-3-[16-(2-hydroxy-5-methoxy-3,6-dioxocyclohexa-1,4-dien-1-yl)hexadec-8-enyl]-5-methoxy-6-methylcyclohexa-2,5-diene-1,4-dione.

Molecular Properties

Compound Name2-hydroxy-3-[16-(2-hydroxy-5-methoxy-3,6-dioxocyclohexa-1,4-dien-1-yl)hexadec-8-enyl]-5-methoxy-6-methylcyclohexa-2,5-diene-1,4-dione
PubChem CID67882571
Molecular FormulaC31H42O8
Molecular Weight542.67 g/mol
Exact Mass542.29
IUPAC Name2-hydroxy-3-[16-(2-hydroxy-5-methoxy-3,6-dioxocyclohexa-1,4-dien-1-yl)hexadec-8-enyl]-5-methoxy-6-methylcyclohexa-2,5-diene-1,4-dione
SMILESCOC1=CC(=O)C(O)=C(CCCCCCCC=CCCCCCCCC2=C(O)C(=O)C(C)=C(OC)C2=O)C1=O
InChIInChI=1S/C31H42O8/c1-21-26(33)29(36)23(30(37)31(21)39-3)19-17-15-13-11-9-7-5-4-6-8-10-12-14-16-18-22-27(34)24(32)20-25(38-2)28(22)35/h4-5,20,34,36H,6-19H2,1-3H3
InChIKeyCEYKFDJEGPDJSH-UHFFFAOYSA-N
XLogP6.38
TPSA127.20 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds18
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500542.67
LogP ≤ 56.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'chinone_1', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

2-hydroxy-5-methoxy-3-pentylcyclohexa-2,5-diene-1,4-dione
CID 10036564
5-ethoxy-2-hydroxy-3-pentadec-10-enylcyclohexa-2,5-diene-1,4-dione
CID 162831491
2-hydroxy-5-methoxy-3-(3-methylbutyl)cyclohexa-2,5-diene-1,4-dione
CID 10775500
3-hexyl-2,5-dimethoxycyclohexa-2,5-diene-1,4-dione
CID 118733915
2-[2-hydroxy-6-methoxy-4-[(Z)-pentadec-10-enyl]phenyl]-5-methoxy-3-[(Z)-pentadec-10-enyl]cyclohexa-2,5-diene-1,4-dione
CID 102276389
(4-hydroxy-3,6-dioxo-5-undecylcyclohexa-1,4-dien-1-yl) acetate
CID 4984594
[5-[14-(2-acetyloxy-5-hydroxy-4-methyl-3,6-dioxocyclohexa-1,4-dien-1-yl)tetradecyl]-4-hydroxy-2-methyl-3,6-dioxocyclohexa-1,4-dien-1-yl] acetate
CID 10326014
3-[(Z)-heptadec-10-enyl]-5-methoxy-2-[(4-methylpiperazin-1-yl)methyl]cyclohexa-2,5-diene-1,4-dione;hydrochloride
CID 5388009
3-[5-(2,5-dihydroxy-3,6-dioxocyclohexa-1,4-dien-1-yl)pentyl]-2,5-dihydroxycyclohexa-2,5-diene-1,4-dione
CID 19757218
2-[(Z)-heptadec-10-enyl]-6-methoxycyclohexa-2,5-diene-1,4-dione
CID 5318483
2-methoxy-6-[(Z)-pentadec-10-enyl]cyclohexa-2,5-diene-1,4-dione
CID 11100077
2,5-dihydroxy-3-tetradecylcyclohexa-2,5-diene-1,4-dione
CID 118733905

Frequently Asked Questions

What is the IUPAC name of 2-hydroxy-3-[16-(2-hydroxy-5-methoxy-3,6-dioxocyclohexa-1,4-dien-1-yl)hexadec-8-enyl]-5-methoxy-6-methylcyclohexa-2,5-diene-1,4-dione?
The IUPAC name of 2-hydroxy-3-[16-(2-hydroxy-5-methoxy-3,6-dioxocyclohexa-1,4-dien-1-yl)hexadec-8-enyl]-5-methoxy-6-methylcyclohexa-2,5-diene-1,4-dione (CID 67882571) is 2-hydroxy-3-[16-(2-hydroxy-5-methoxy-3,6-dioxocyclohexa-1,4-dien-1-yl)hexadec-8-enyl]-5-methoxy-6-methylcyclohexa-2,5-diene-1,4-dione.
What is the SMILES notation for 2-hydroxy-3-[16-(2-hydroxy-5-methoxy-3,6-dioxocyclohexa-1,4-dien-1-yl)hexadec-8-enyl]-5-methoxy-6-methylcyclohexa-2,5-diene-1,4-dione?
The canonical SMILES for 2-hydroxy-3-[16-(2-hydroxy-5-methoxy-3,6-dioxocyclohexa-1,4-dien-1-yl)hexadec-8-enyl]-5-methoxy-6-methylcyclohexa-2,5-diene-1,4-dione is COC1=CC(=O)C(O)=C(CCCCCCCC=CCCCCCCCC2=C(O)C(=O)C(C)=C(OC)C2=O)C1=O.
What is the InChIKey of 2-hydroxy-3-[16-(2-hydroxy-5-methoxy-3,6-dioxocyclohexa-1,4-dien-1-yl)hexadec-8-enyl]-5-methoxy-6-methylcyclohexa-2,5-diene-1,4-dione?
The InChIKey is CEYKFDJEGPDJSH-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H42O8/c1-21-26(33)29(36)23(30(37)31(21)39-3)19-17-15-13-11-9-7-5-4-6-8-10-12-14-16-18-22-27(34)24(32)20-25(38-2)28(22)35/h4-5,20,34,36H,6-19H2,1-3H3.
What are the key properties of 2-hydroxy-3-[16-(2-hydroxy-5-methoxy-3,6-dioxocyclohexa-1,4-dien-1-yl)hexadec-8-enyl]-5-methoxy-6-methylcyclohexa-2,5-diene-1,4-dione?
2-hydroxy-3-[16-(2-hydroxy-5-methoxy-3,6-dioxocyclohexa-1,4-dien-1-yl)hexadec-8-enyl]-5-methoxy-6-methylcyclohexa-2,5-diene-1,4-dione has a molecular weight of 542.67 g/mol, XLogP of 6.38, 18 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-hydroxy-3-[16-(2-hydroxy-5-methoxy-3,6-dioxocyclohexa-1,4-dien-1-yl)hexadec-8-enyl]-5-methoxy-6-methylcyclohexa-2,5-diene-1,4-dione is sourced from PubChem (CID 67882571), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).