(6R)-2-[(E)-hex-4-enoyl]-3,5,6-trihydroxy-4,6-dimethylcyclohexa-2,4-dien-1-one

C14H18O5 — CID 162397142

IUPAC(6R)-2-[(E)-hex-4-enoyl]-3,5,6-trihydroxy-4,6-dimethylcyclohexa-2,4-dien-1-one
SMILESC/C=C/CCC(=O)C1=C(O)C(C)=C(O)[C@@](C)(O)C1=O
InChIInChI=1S/C14H18O5/c1-4-5-6-7-9(15)10-11(16)8(2)12(17)14(3,19)13(10)18/h4-5,16-17,19H,6-7H2,1-3H3/b5-4+/t14-/m1/s1
InChIKeyZPEBLGAXWWYLTA-ISZGNANSSA-N
MW266.29 g/mol
LogP1.89
Rot. Bonds4

About (6R)-2-[(E)-hex-4-enoyl]-3,5,6-trihydroxy-4,6-dimethylcyclohexa-2,4-dien-1-one

(6R)-2-[(E)-hex-4-enoyl]-3,5,6-trihydroxy-4,6-dimethylcyclohexa-2,4-dien-1-one (PubChem CID 162397142) has the molecular formula C14H18O5 and a molecular weight of 266.29 g/mol. Its IUPAC name is (6R)-2-[(E)-hex-4-enoyl]-3,5,6-trihydroxy-4,6-dimethylcyclohexa-2,4-dien-1-one.

Molecular Properties

Compound Name(6R)-2-[(E)-hex-4-enoyl]-3,5,6-trihydroxy-4,6-dimethylcyclohexa-2,4-dien-1-one
PubChem CID162397142
Molecular FormulaC14H18O5
Molecular Weight266.29 g/mol
Exact Mass266.12
IUPAC Name(6R)-2-[(E)-hex-4-enoyl]-3,5,6-trihydroxy-4,6-dimethylcyclohexa-2,4-dien-1-one
SMILESC/C=C/CCC(=O)C1=C(O)C(C)=C(O)[C@@](C)(O)C1=O
InChIInChI=1S/C14H18O5/c1-4-5-6-7-9(15)10-11(16)8(2)12(17)14(3,19)13(10)18/h4-5,16-17,19H,6-7H2,1-3H3/b5-4+/t14-/m1/s1
InChIKeyZPEBLGAXWWYLTA-ISZGNANSSA-N
XLogP1.89
TPSA94.83 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.29
LogP ≤ 51.89
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (6R)-2-[(E)-hex-4-enoyl]-3,5,6-trihydroxy-4,6-dimethylcyclohexa-2,4-dien-1-one?
The IUPAC name of (6R)-2-[(E)-hex-4-enoyl]-3,5,6-trihydroxy-4,6-dimethylcyclohexa-2,4-dien-1-one (CID 162397142) is (6R)-2-[(E)-hex-4-enoyl]-3,5,6-trihydroxy-4,6-dimethylcyclohexa-2,4-dien-1-one.
What is the SMILES notation for (6R)-2-[(E)-hex-4-enoyl]-3,5,6-trihydroxy-4,6-dimethylcyclohexa-2,4-dien-1-one?
The canonical SMILES for (6R)-2-[(E)-hex-4-enoyl]-3,5,6-trihydroxy-4,6-dimethylcyclohexa-2,4-dien-1-one is C/C=C/CCC(=O)C1=C(O)C(C)=C(O)[C@@](C)(O)C1=O.
What is the InChIKey of (6R)-2-[(E)-hex-4-enoyl]-3,5,6-trihydroxy-4,6-dimethylcyclohexa-2,4-dien-1-one?
The InChIKey is ZPEBLGAXWWYLTA-ISZGNANSSA-N. The full InChI is InChI=1S/C14H18O5/c1-4-5-6-7-9(15)10-11(16)8(2)12(17)14(3,19)13(10)18/h4-5,16-17,19H,6-7H2,1-3H3/b5-4+/t14-/m1/s1.
What are the key properties of (6R)-2-[(E)-hex-4-enoyl]-3,5,6-trihydroxy-4,6-dimethylcyclohexa-2,4-dien-1-one?
(6R)-2-[(E)-hex-4-enoyl]-3,5,6-trihydroxy-4,6-dimethylcyclohexa-2,4-dien-1-one has a molecular weight of 266.29 g/mol, XLogP of 1.89, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (6R)-2-[(E)-hex-4-enoyl]-3,5,6-trihydroxy-4,6-dimethylcyclohexa-2,4-dien-1-one is sourced from PubChem (CID 162397142), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).