4-[4-(2-hydroxy-6-oxooxan-4-yl)cyclohexa-2,4-dien-1-yl]oxane-2,6-dione

C16H18O6 — CID 163449089

IUPAC4-[4-(2-hydroxy-6-oxooxan-4-yl)cyclohexa-2,4-dien-1-yl]oxane-2,6-dione
SMILESO=C1CC(C2C=CC(C3CC(=O)OC(O)C3)=CC2)CC(=O)O1
InChIInChI=1S/C16H18O6/c17-13-5-11(6-14(18)21-13)9-1-2-10(4-3-9)12-7-15(19)22-16(20)8-12/h1-3,10-13,17H,4-8H2
InChIKeyBFBHTVUDOFYADG-UHFFFAOYSA-N
MW306.31 g/mol
LogP1.24
Rot. Bonds2

About 4-[4-(2-hydroxy-6-oxooxan-4-yl)cyclohexa-2,4-dien-1-yl]oxane-2,6-dione

4-[4-(2-hydroxy-6-oxooxan-4-yl)cyclohexa-2,4-dien-1-yl]oxane-2,6-dione (PubChem CID 163449089) has the molecular formula C16H18O6 and a molecular weight of 306.31 g/mol. Its IUPAC name is 4-[4-(2-hydroxy-6-oxooxan-4-yl)cyclohexa-2,4-dien-1-yl]oxane-2,6-dione.

Molecular Properties

Compound Name4-[4-(2-hydroxy-6-oxooxan-4-yl)cyclohexa-2,4-dien-1-yl]oxane-2,6-dione
PubChem CID163449089
Molecular FormulaC16H18O6
Molecular Weight306.31 g/mol
Exact Mass306.11
IUPAC Name4-[4-(2-hydroxy-6-oxooxan-4-yl)cyclohexa-2,4-dien-1-yl]oxane-2,6-dione
SMILESO=C1CC(C2C=CC(C3CC(=O)OC(O)C3)=CC2)CC(=O)O1
InChIInChI=1S/C16H18O6/c17-13-5-11(6-14(18)21-13)9-1-2-10(4-3-9)12-7-15(19)22-16(20)8-12/h1-3,10-13,17H,4-8H2
InChIKeyBFBHTVUDOFYADG-UHFFFAOYSA-N
XLogP1.24
TPSA89.90 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.31
LogP ≤ 51.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[4-(2-hydroxy-6-oxooxan-4-yl)cyclohexa-2,4-dien-1-yl]oxane-2,6-dione?
The IUPAC name of 4-[4-(2-hydroxy-6-oxooxan-4-yl)cyclohexa-2,4-dien-1-yl]oxane-2,6-dione (CID 163449089) is 4-[4-(2-hydroxy-6-oxooxan-4-yl)cyclohexa-2,4-dien-1-yl]oxane-2,6-dione.
What is the SMILES notation for 4-[4-(2-hydroxy-6-oxooxan-4-yl)cyclohexa-2,4-dien-1-yl]oxane-2,6-dione?
The canonical SMILES for 4-[4-(2-hydroxy-6-oxooxan-4-yl)cyclohexa-2,4-dien-1-yl]oxane-2,6-dione is O=C1CC(C2C=CC(C3CC(=O)OC(O)C3)=CC2)CC(=O)O1.
What is the InChIKey of 4-[4-(2-hydroxy-6-oxooxan-4-yl)cyclohexa-2,4-dien-1-yl]oxane-2,6-dione?
The InChIKey is BFBHTVUDOFYADG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18O6/c17-13-5-11(6-14(18)21-13)9-1-2-10(4-3-9)12-7-15(19)22-16(20)8-12/h1-3,10-13,17H,4-8H2.
What are the key properties of 4-[4-(2-hydroxy-6-oxooxan-4-yl)cyclohexa-2,4-dien-1-yl]oxane-2,6-dione?
4-[4-(2-hydroxy-6-oxooxan-4-yl)cyclohexa-2,4-dien-1-yl]oxane-2,6-dione has a molecular weight of 306.31 g/mol, XLogP of 1.24, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(2-hydroxy-6-oxooxan-4-yl)cyclohexa-2,4-dien-1-yl]oxane-2,6-dione is sourced from PubChem (CID 163449089), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).