1-cyclohexa-1,5-dien-1-yl-4-(5,6-dihydroxy-2,3-dihydro-1,4-benzodioxin-7-yl)butane-1,4-dione

C18H18O6 — CID 144689591

IUPAC1-cyclohexa-1,5-dien-1-yl-4-(5,6-dihydroxy-2,3-dihydro-1,4-benzodioxin-7-yl)butane-1,4-dione
SMILESO=C(CCC(=O)c1cc2c(c(O)c1O)OCCO2)C1=CCCC=C1
InChIInChI=1S/C18H18O6/c19-13(11-4-2-1-3-5-11)6-7-14(20)12-10-15-18(17(22)16(12)21)24-9-8-23-15/h2,4-5,10,21-22H,1,3,6-9H2
InChIKeyCYCPFYKUJBQPRG-UHFFFAOYSA-N
MW330.34 g/mol
LogP2.68
Rot. Bonds5

About 1-cyclohexa-1,5-dien-1-yl-4-(5,6-dihydroxy-2,3-dihydro-1,4-benzodioxin-7-yl)butane-1,4-dione

1-cyclohexa-1,5-dien-1-yl-4-(5,6-dihydroxy-2,3-dihydro-1,4-benzodioxin-7-yl)butane-1,4-dione (PubChem CID 144689591) has the molecular formula C18H18O6 and a molecular weight of 330.34 g/mol. Its IUPAC name is 1-cyclohexa-1,5-dien-1-yl-4-(5,6-dihydroxy-2,3-dihydro-1,4-benzodioxin-7-yl)butane-1,4-dione.

Molecular Properties

Compound Name1-cyclohexa-1,5-dien-1-yl-4-(5,6-dihydroxy-2,3-dihydro-1,4-benzodioxin-7-yl)butane-1,4-dione
PubChem CID144689591
Molecular FormulaC18H18O6
Molecular Weight330.34 g/mol
Exact Mass330.11
IUPAC Name1-cyclohexa-1,5-dien-1-yl-4-(5,6-dihydroxy-2,3-dihydro-1,4-benzodioxin-7-yl)butane-1,4-dione
SMILESO=C(CCC(=O)c1cc2c(c(O)c1O)OCCO2)C1=CCCC=C1
InChIInChI=1S/C18H18O6/c19-13(11-4-2-1-3-5-11)6-7-14(20)12-10-15-18(17(22)16(12)21)24-9-8-23-15/h2,4-5,10,21-22H,1,3,6-9H2
InChIKeyCYCPFYKUJBQPRG-UHFFFAOYSA-N
XLogP2.68
TPSA93.06 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.34
LogP ≤ 52.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-cyclohexa-1,5-dien-1-yl-4-(5,6-dihydroxy-2,3-dihydro-1,4-benzodioxin-7-yl)butane-1,4-dione?
The IUPAC name of 1-cyclohexa-1,5-dien-1-yl-4-(5,6-dihydroxy-2,3-dihydro-1,4-benzodioxin-7-yl)butane-1,4-dione (CID 144689591) is 1-cyclohexa-1,5-dien-1-yl-4-(5,6-dihydroxy-2,3-dihydro-1,4-benzodioxin-7-yl)butane-1,4-dione.
What is the SMILES notation for 1-cyclohexa-1,5-dien-1-yl-4-(5,6-dihydroxy-2,3-dihydro-1,4-benzodioxin-7-yl)butane-1,4-dione?
The canonical SMILES for 1-cyclohexa-1,5-dien-1-yl-4-(5,6-dihydroxy-2,3-dihydro-1,4-benzodioxin-7-yl)butane-1,4-dione is O=C(CCC(=O)c1cc2c(c(O)c1O)OCCO2)C1=CCCC=C1.
What is the InChIKey of 1-cyclohexa-1,5-dien-1-yl-4-(5,6-dihydroxy-2,3-dihydro-1,4-benzodioxin-7-yl)butane-1,4-dione?
The InChIKey is CYCPFYKUJBQPRG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18O6/c19-13(11-4-2-1-3-5-11)6-7-14(20)12-10-15-18(17(22)16(12)21)24-9-8-23-15/h2,4-5,10,21-22H,1,3,6-9H2.
What are the key properties of 1-cyclohexa-1,5-dien-1-yl-4-(5,6-dihydroxy-2,3-dihydro-1,4-benzodioxin-7-yl)butane-1,4-dione?
1-cyclohexa-1,5-dien-1-yl-4-(5,6-dihydroxy-2,3-dihydro-1,4-benzodioxin-7-yl)butane-1,4-dione has a molecular weight of 330.34 g/mol, XLogP of 2.68, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cyclohexa-1,5-dien-1-yl-4-(5,6-dihydroxy-2,3-dihydro-1,4-benzodioxin-7-yl)butane-1,4-dione is sourced from PubChem (CID 144689591), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).