6-hexa-2,4-dienoyl-7-hydroxy-2-methoxy-8-methylnaphthalene-1,4-dione

C18H16O5 — CID 163152779

IUPAC6-hexa-2,4-dienoyl-7-hydroxy-2-methoxy-8-methylnaphthalene-1,4-dione
SMILESCC=CC=CC(=O)c1cc2c(c(C)c1O)C(=O)C(OC)=CC2=O
InChIInChI=1S/C18H16O5/c1-4-5-6-7-13(19)12-8-11-14(20)9-15(23-3)18(22)16(11)10(2)17(12)21/h4-9,21H,1-3H3
InChIKeyNZIFVIRHOWRQJX-UHFFFAOYSA-N
MW312.32 g/mol
LogP2.92
Rot. Bonds4

About 6-hexa-2,4-dienoyl-7-hydroxy-2-methoxy-8-methylnaphthalene-1,4-dione

6-hexa-2,4-dienoyl-7-hydroxy-2-methoxy-8-methylnaphthalene-1,4-dione (PubChem CID 163152779) has the molecular formula C18H16O5 and a molecular weight of 312.32 g/mol. Its IUPAC name is 6-hexa-2,4-dienoyl-7-hydroxy-2-methoxy-8-methylnaphthalene-1,4-dione.

Molecular Properties

Compound Name6-hexa-2,4-dienoyl-7-hydroxy-2-methoxy-8-methylnaphthalene-1,4-dione
PubChem CID163152779
Molecular FormulaC18H16O5
Molecular Weight312.32 g/mol
Exact Mass312.10
IUPAC Name6-hexa-2,4-dienoyl-7-hydroxy-2-methoxy-8-methylnaphthalene-1,4-dione
SMILESCC=CC=CC(=O)c1cc2c(c(C)c1O)C(=O)C(OC)=CC2=O
InChIInChI=1S/C18H16O5/c1-4-5-6-7-13(19)12-8-11-14(20)9-15(23-3)18(22)16(11)10(2)17(12)21/h4-9,21H,1-3H3
InChIKeyNZIFVIRHOWRQJX-UHFFFAOYSA-N
XLogP2.92
TPSA80.67 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.32
LogP ≤ 52.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Related Compounds

6,7-dihydroxy-2-methoxy-5-methylnaphthalene-1,4-dione
CID 146684220
8-hydroxy-7-(4-hydroxy-7-methoxy-2-methyl-5,8-dioxonaphthalen-1-yl)-2-methoxy-6-methylnaphthalene-1,4-dione
CID 14237026
(2E,4E)-1-(2,4-dihydroxy-3-methylphenyl)hexa-2,4-dien-1-one
CID 10198313
8-hydroxy-2-methoxynaphthalene-1,4-dione
CID 609303
7-(hydroxymethyl)-2-methoxynaphthalene-1,4-dione
CID 168745639
5,7-dihydroxy-2-methoxynaphthalene-1,4-dione
CID 71713819
7-hydroxy-3,8-dimethoxyphenanthrene-1,4-dione
CID 23251770
5-methoxy-2,3-dimethyl-1H-indole-4,7-dione
CID 59074546
6-ethyl-5-hydroxy-2,7-dimethoxynaphthalene-1,4-dione
CID 15061180
dimethyl 6-methoxy-5,8-dioxo-1,3-dihydrocyclopenta[b]naphthalene-2,2-dicarboxylate
CID 162663502
2,7,8-trimethoxynaphthalene-1,4-dione
CID 71387360
(6S)-4-[(2E,4E)-hexa-2,4-dienoyl]-3,6-dihydroxy-2,6-dimethylcyclohexa-2,4-dien-1-one
CID 102249972

Frequently Asked Questions

What is the IUPAC name of 6-hexa-2,4-dienoyl-7-hydroxy-2-methoxy-8-methylnaphthalene-1,4-dione?
The IUPAC name of 6-hexa-2,4-dienoyl-7-hydroxy-2-methoxy-8-methylnaphthalene-1,4-dione (CID 163152779) is 6-hexa-2,4-dienoyl-7-hydroxy-2-methoxy-8-methylnaphthalene-1,4-dione.
What is the SMILES notation for 6-hexa-2,4-dienoyl-7-hydroxy-2-methoxy-8-methylnaphthalene-1,4-dione?
The canonical SMILES for 6-hexa-2,4-dienoyl-7-hydroxy-2-methoxy-8-methylnaphthalene-1,4-dione is CC=CC=CC(=O)c1cc2c(c(C)c1O)C(=O)C(OC)=CC2=O.
What is the InChIKey of 6-hexa-2,4-dienoyl-7-hydroxy-2-methoxy-8-methylnaphthalene-1,4-dione?
The InChIKey is NZIFVIRHOWRQJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16O5/c1-4-5-6-7-13(19)12-8-11-14(20)9-15(23-3)18(22)16(11)10(2)17(12)21/h4-9,21H,1-3H3.
What are the key properties of 6-hexa-2,4-dienoyl-7-hydroxy-2-methoxy-8-methylnaphthalene-1,4-dione?
6-hexa-2,4-dienoyl-7-hydroxy-2-methoxy-8-methylnaphthalene-1,4-dione has a molecular weight of 312.32 g/mol, XLogP of 2.92, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-hexa-2,4-dienoyl-7-hydroxy-2-methoxy-8-methylnaphthalene-1,4-dione is sourced from PubChem (CID 163152779), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).