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

C30H40O8 — CID 6439904

IUPAC2,5-dihydroxy-3-[(E)-16-(2-hydroxy-5-methoxy-3,6-dioxocyclohexa-1,4-dien-1-yl)hexadec-8-enyl]-6-methylcyclohexa-2,5-diene-1,4-dione
SMILESCOC1=CC(=O)C(O)=C(CCCCCCC/C=C/CCCCCCCC2=C(O)C(=O)C(C)=C(O)C2=O)C1=O
InChIInChI=1S/C30H40O8/c1-20-25(32)29(36)22(30(37)26(20)33)18-16-14-12-10-8-6-4-3-5-7-9-11-13-15-17-21-27(34)23(31)19-24(38-2)28(21)35/h3-4,19,32,34,37H,5-18H2,1-2H3/b4-3+
InChIKeyKRSLVFPYJNSDEQ-ONEGZZNKSA-N
MW528.64 g/mol
LogP6.29
Rot. Bonds17

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

2,5-dihydroxy-3-[(E)-16-(2-hydroxy-5-methoxy-3,6-dioxocyclohexa-1,4-dien-1-yl)hexadec-8-enyl]-6-methylcyclohexa-2,5-diene-1,4-dione (PubChem CID 6439904) has the molecular formula C30H40O8 and a molecular weight of 528.64 g/mol. Its IUPAC name is 2,5-dihydroxy-3-[(E)-16-(2-hydroxy-5-methoxy-3,6-dioxocyclohexa-1,4-dien-1-yl)hexadec-8-enyl]-6-methylcyclohexa-2,5-diene-1,4-dione.

Molecular Properties

Compound Name2,5-dihydroxy-3-[(E)-16-(2-hydroxy-5-methoxy-3,6-dioxocyclohexa-1,4-dien-1-yl)hexadec-8-enyl]-6-methylcyclohexa-2,5-diene-1,4-dione
PubChem CID6439904
Molecular FormulaC30H40O8
Molecular Weight528.64 g/mol
Exact Mass528.27
IUPAC Name2,5-dihydroxy-3-[(E)-16-(2-hydroxy-5-methoxy-3,6-dioxocyclohexa-1,4-dien-1-yl)hexadec-8-enyl]-6-methylcyclohexa-2,5-diene-1,4-dione
SMILESCOC1=CC(=O)C(O)=C(CCCCCCC/C=C/CCCCCCCC2=C(O)C(=O)C(C)=C(O)C2=O)C1=O
InChIInChI=1S/C30H40O8/c1-20-25(32)29(36)22(30(37)26(20)33)18-16-14-12-10-8-6-4-3-5-7-9-11-13-15-17-21-27(34)23(31)19-24(38-2)28(21)35/h3-4,19,32,34,37H,5-18H2,1-2H3/b4-3+
InChIKeyKRSLVFPYJNSDEQ-ONEGZZNKSA-N
XLogP6.29
TPSA138.20 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds17
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500528.64
LogP ≤ 56.29
H-Bond Donors ≤ 53
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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Frequently Asked Questions

What is the IUPAC name of 2,5-dihydroxy-3-[(E)-16-(2-hydroxy-5-methoxy-3,6-dioxocyclohexa-1,4-dien-1-yl)hexadec-8-enyl]-6-methylcyclohexa-2,5-diene-1,4-dione?
The IUPAC name of 2,5-dihydroxy-3-[(E)-16-(2-hydroxy-5-methoxy-3,6-dioxocyclohexa-1,4-dien-1-yl)hexadec-8-enyl]-6-methylcyclohexa-2,5-diene-1,4-dione (CID 6439904) is 2,5-dihydroxy-3-[(E)-16-(2-hydroxy-5-methoxy-3,6-dioxocyclohexa-1,4-dien-1-yl)hexadec-8-enyl]-6-methylcyclohexa-2,5-diene-1,4-dione.
What is the SMILES notation for 2,5-dihydroxy-3-[(E)-16-(2-hydroxy-5-methoxy-3,6-dioxocyclohexa-1,4-dien-1-yl)hexadec-8-enyl]-6-methylcyclohexa-2,5-diene-1,4-dione?
The canonical SMILES for 2,5-dihydroxy-3-[(E)-16-(2-hydroxy-5-methoxy-3,6-dioxocyclohexa-1,4-dien-1-yl)hexadec-8-enyl]-6-methylcyclohexa-2,5-diene-1,4-dione is COC1=CC(=O)C(O)=C(CCCCCCC/C=C/CCCCCCCC2=C(O)C(=O)C(C)=C(O)C2=O)C1=O.
What is the InChIKey of 2,5-dihydroxy-3-[(E)-16-(2-hydroxy-5-methoxy-3,6-dioxocyclohexa-1,4-dien-1-yl)hexadec-8-enyl]-6-methylcyclohexa-2,5-diene-1,4-dione?
The InChIKey is KRSLVFPYJNSDEQ-ONEGZZNKSA-N. The full InChI is InChI=1S/C30H40O8/c1-20-25(32)29(36)22(30(37)26(20)33)18-16-14-12-10-8-6-4-3-5-7-9-11-13-15-17-21-27(34)23(31)19-24(38-2)28(21)35/h3-4,19,32,34,37H,5-18H2,1-2H3/b4-3+.
What are the key properties of 2,5-dihydroxy-3-[(E)-16-(2-hydroxy-5-methoxy-3,6-dioxocyclohexa-1,4-dien-1-yl)hexadec-8-enyl]-6-methylcyclohexa-2,5-diene-1,4-dione?
2,5-dihydroxy-3-[(E)-16-(2-hydroxy-5-methoxy-3,6-dioxocyclohexa-1,4-dien-1-yl)hexadec-8-enyl]-6-methylcyclohexa-2,5-diene-1,4-dione has a molecular weight of 528.64 g/mol, XLogP of 6.29, 17 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2,5-dihydroxy-3-[(E)-16-(2-hydroxy-5-methoxy-3,6-dioxocyclohexa-1,4-dien-1-yl)hexadec-8-enyl]-6-methylcyclohexa-2,5-diene-1,4-dione is sourced from PubChem (CID 6439904), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).