4-(2,6-dihydroxy-4-methylcyclohexa-2,5-dien-1-ylidene)-2-(2,6-dihydroxy-4-methylphenyl)-3-hydroxycyclobut-2-en-1-one

C18H16O6 — CID 154927051

IUPAC4-(2,6-dihydroxy-4-methylcyclohexa-2,5-dien-1-ylidene)-2-(2,6-dihydroxy-4-methylphenyl)-3-hydroxycyclobut-2-en-1-one
SMILESCc1cc(O)c(C2=C(O)C(=C3C(O)=CC(C)C=C3O)C2=O)c(O)c1
InChIInChI=1S/C18H16O6/c1-7-3-9(19)13(10(20)4-7)15-17(23)16(18(15)24)14-11(21)5-8(2)6-12(14)22/h3-7,19-23H,1-2H3/b15-13-
InChIKeyXPDXSQKYXAXFSJ-SQFISAMPSA-N
MW328.32 g/mol
LogP3.09
Rot. Bonds1

About 4-(2,6-dihydroxy-4-methylcyclohexa-2,5-dien-1-ylidene)-2-(2,6-dihydroxy-4-methylphenyl)-3-hydroxycyclobut-2-en-1-one

4-(2,6-dihydroxy-4-methylcyclohexa-2,5-dien-1-ylidene)-2-(2,6-dihydroxy-4-methylphenyl)-3-hydroxycyclobut-2-en-1-one (PubChem CID 154927051) has the molecular formula C18H16O6 and a molecular weight of 328.32 g/mol. Its IUPAC name is 4-(2,6-dihydroxy-4-methylcyclohexa-2,5-dien-1-ylidene)-2-(2,6-dihydroxy-4-methylphenyl)-3-hydroxycyclobut-2-en-1-one.

Molecular Properties

Compound Name4-(2,6-dihydroxy-4-methylcyclohexa-2,5-dien-1-ylidene)-2-(2,6-dihydroxy-4-methylphenyl)-3-hydroxycyclobut-2-en-1-one
PubChem CID154927051
Molecular FormulaC18H16O6
Molecular Weight328.32 g/mol
Exact Mass328.09
IUPAC Name4-(2,6-dihydroxy-4-methylcyclohexa-2,5-dien-1-ylidene)-2-(2,6-dihydroxy-4-methylphenyl)-3-hydroxycyclobut-2-en-1-one
SMILESCc1cc(O)c(C2=C(O)C(=C3C(O)=CC(C)C=C3O)C2=O)c(O)c1
InChIInChI=1S/C18H16O6/c1-7-3-9(19)13(10(20)4-7)15-17(23)16(18(15)24)14-11(21)5-8(2)6-12(14)22/h3-7,19-23H,1-2H3/b15-13-
InChIKeyXPDXSQKYXAXFSJ-SQFISAMPSA-N
XLogP3.09
TPSA118.22 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.32
LogP ≤ 53.09
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-(2,6-dihydroxy-4-methylcyclohexa-2,5-dien-1-ylidene)-2-(2,6-dihydroxy-4-methylphenyl)-3-hydroxycyclobut-2-en-1-one?
The IUPAC name of 4-(2,6-dihydroxy-4-methylcyclohexa-2,5-dien-1-ylidene)-2-(2,6-dihydroxy-4-methylphenyl)-3-hydroxycyclobut-2-en-1-one (CID 154927051) is 4-(2,6-dihydroxy-4-methylcyclohexa-2,5-dien-1-ylidene)-2-(2,6-dihydroxy-4-methylphenyl)-3-hydroxycyclobut-2-en-1-one.
What is the SMILES notation for 4-(2,6-dihydroxy-4-methylcyclohexa-2,5-dien-1-ylidene)-2-(2,6-dihydroxy-4-methylphenyl)-3-hydroxycyclobut-2-en-1-one?
The canonical SMILES for 4-(2,6-dihydroxy-4-methylcyclohexa-2,5-dien-1-ylidene)-2-(2,6-dihydroxy-4-methylphenyl)-3-hydroxycyclobut-2-en-1-one is Cc1cc(O)c(C2=C(O)C(=C3C(O)=CC(C)C=C3O)C2=O)c(O)c1.
What is the InChIKey of 4-(2,6-dihydroxy-4-methylcyclohexa-2,5-dien-1-ylidene)-2-(2,6-dihydroxy-4-methylphenyl)-3-hydroxycyclobut-2-en-1-one?
The InChIKey is XPDXSQKYXAXFSJ-SQFISAMPSA-N. The full InChI is InChI=1S/C18H16O6/c1-7-3-9(19)13(10(20)4-7)15-17(23)16(18(15)24)14-11(21)5-8(2)6-12(14)22/h3-7,19-23H,1-2H3/b15-13-.
What are the key properties of 4-(2,6-dihydroxy-4-methylcyclohexa-2,5-dien-1-ylidene)-2-(2,6-dihydroxy-4-methylphenyl)-3-hydroxycyclobut-2-en-1-one?
4-(2,6-dihydroxy-4-methylcyclohexa-2,5-dien-1-ylidene)-2-(2,6-dihydroxy-4-methylphenyl)-3-hydroxycyclobut-2-en-1-one has a molecular weight of 328.32 g/mol, XLogP of 3.09, 1 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2,6-dihydroxy-4-methylcyclohexa-2,5-dien-1-ylidene)-2-(2,6-dihydroxy-4-methylphenyl)-3-hydroxycyclobut-2-en-1-one is sourced from PubChem (CID 154927051), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).