(3,4,5-trihydroxy-6-oxocyclohexen-1-yl)methyl (E)-but-2-enoate

C11H14O6 — CID 6435535

IUPAC(3,4,5-trihydroxy-6-oxocyclohexen-1-yl)methyl (E)-but-2-enoate
SMILESC/C=C/C(=O)OCC1=CC(O)C(O)C(O)C1=O
InChIInChI=1S/C11H14O6/c1-2-3-8(13)17-5-6-4-7(12)10(15)11(16)9(6)14/h2-4,7,10-12,15-16H,5H2,1H3/b3-2+
InChIKeyPSJQCAMBOYBQEU-NSCUHMNNSA-N
MW242.23 g/mol
LogP-1.30
Rot. Bonds3

About (3,4,5-trihydroxy-6-oxocyclohexen-1-yl)methyl (E)-but-2-enoate

(3,4,5-trihydroxy-6-oxocyclohexen-1-yl)methyl (E)-but-2-enoate (PubChem CID 6435535) has the molecular formula C11H14O6 and a molecular weight of 242.23 g/mol. Its IUPAC name is (3,4,5-trihydroxy-6-oxocyclohexen-1-yl)methyl (E)-but-2-enoate.

Molecular Properties

Compound Name(3,4,5-trihydroxy-6-oxocyclohexen-1-yl)methyl (E)-but-2-enoate
PubChem CID6435535
Molecular FormulaC11H14O6
Molecular Weight242.23 g/mol
Exact Mass242.08
IUPAC Name(3,4,5-trihydroxy-6-oxocyclohexen-1-yl)methyl (E)-but-2-enoate
SMILESC/C=C/C(=O)OCC1=CC(O)C(O)C(O)C1=O
InChIInChI=1S/C11H14O6/c1-2-3-8(13)17-5-6-4-7(12)10(15)11(16)9(6)14/h2-4,7,10-12,15-16H,5H2,1H3/b3-2+
InChIKeyPSJQCAMBOYBQEU-NSCUHMNNSA-N
XLogP-1.30
TPSA104.06 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.23
LogP ≤ 5-1.30
H-Bond Donors ≤ 53
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 (3,4,5-trihydroxy-6-oxocyclohexen-1-yl)methyl (E)-but-2-enoate?
The IUPAC name of (3,4,5-trihydroxy-6-oxocyclohexen-1-yl)methyl (E)-but-2-enoate (CID 6435535) is (3,4,5-trihydroxy-6-oxocyclohexen-1-yl)methyl (E)-but-2-enoate.
What is the SMILES notation for (3,4,5-trihydroxy-6-oxocyclohexen-1-yl)methyl (E)-but-2-enoate?
The canonical SMILES for (3,4,5-trihydroxy-6-oxocyclohexen-1-yl)methyl (E)-but-2-enoate is C/C=C/C(=O)OCC1=CC(O)C(O)C(O)C1=O.
What is the InChIKey of (3,4,5-trihydroxy-6-oxocyclohexen-1-yl)methyl (E)-but-2-enoate?
The InChIKey is PSJQCAMBOYBQEU-NSCUHMNNSA-N. The full InChI is InChI=1S/C11H14O6/c1-2-3-8(13)17-5-6-4-7(12)10(15)11(16)9(6)14/h2-4,7,10-12,15-16H,5H2,1H3/b3-2+.
What are the key properties of (3,4,5-trihydroxy-6-oxocyclohexen-1-yl)methyl (E)-but-2-enoate?
(3,4,5-trihydroxy-6-oxocyclohexen-1-yl)methyl (E)-but-2-enoate has a molecular weight of 242.23 g/mol, XLogP of -1.30, 3 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3,4,5-trihydroxy-6-oxocyclohexen-1-yl)methyl (E)-but-2-enoate is sourced from PubChem (CID 6435535), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).