(5R,6S)-5,6-dihydroxy-2,6-dimethyl-3-[(E)-2-oxohept-5-enyl]cyclohex-2-en-1-one

C15H22O4 — CID 146684329

IUPAC(5R,6S)-5,6-dihydroxy-2,6-dimethyl-3-[(E)-2-oxohept-5-enyl]cyclohex-2-en-1-one
SMILESC/C=C/CCC(=O)CC1=C(C)C(=O)[C@@](C)(O)[C@H](O)C1
InChIInChI=1S/C15H22O4/c1-4-5-6-7-12(16)8-11-9-13(17)15(3,19)14(18)10(11)2/h4-5,13,17,19H,6-9H2,1-3H3/b5-4+/t13-,15+/m1/s1
InChIKeyCWFBVTSRJIREEZ-GRJAPKLVSA-N
MW266.34 g/mol
LogP1.70
Rot. Bonds5

About (5R,6S)-5,6-dihydroxy-2,6-dimethyl-3-[(E)-2-oxohept-5-enyl]cyclohex-2-en-1-one

(5R,6S)-5,6-dihydroxy-2,6-dimethyl-3-[(E)-2-oxohept-5-enyl]cyclohex-2-en-1-one (PubChem CID 146684329) has the molecular formula C15H22O4 and a molecular weight of 266.34 g/mol. Its IUPAC name is (5R,6S)-5,6-dihydroxy-2,6-dimethyl-3-[(E)-2-oxohept-5-enyl]cyclohex-2-en-1-one.

Molecular Properties

Compound Name(5R,6S)-5,6-dihydroxy-2,6-dimethyl-3-[(E)-2-oxohept-5-enyl]cyclohex-2-en-1-one
PubChem CID146684329
Molecular FormulaC15H22O4
Molecular Weight266.34 g/mol
Exact Mass266.15
IUPAC Name(5R,6S)-5,6-dihydroxy-2,6-dimethyl-3-[(E)-2-oxohept-5-enyl]cyclohex-2-en-1-one
SMILESC/C=C/CCC(=O)CC1=C(C)C(=O)[C@@](C)(O)[C@H](O)C1
InChIInChI=1S/C15H22O4/c1-4-5-6-7-12(16)8-11-9-13(17)15(3,19)14(18)10(11)2/h4-5,13,17,19H,6-9H2,1-3H3/b5-4+/t13-,15+/m1/s1
InChIKeyCWFBVTSRJIREEZ-GRJAPKLVSA-N
XLogP1.70
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.34
LogP ≤ 51.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (5R,6S)-5,6-dihydroxy-2,6-dimethyl-3-[(E)-2-oxohept-5-enyl]cyclohex-2-en-1-one?
The IUPAC name of (5R,6S)-5,6-dihydroxy-2,6-dimethyl-3-[(E)-2-oxohept-5-enyl]cyclohex-2-en-1-one (CID 146684329) is (5R,6S)-5,6-dihydroxy-2,6-dimethyl-3-[(E)-2-oxohept-5-enyl]cyclohex-2-en-1-one.
What is the SMILES notation for (5R,6S)-5,6-dihydroxy-2,6-dimethyl-3-[(E)-2-oxohept-5-enyl]cyclohex-2-en-1-one?
The canonical SMILES for (5R,6S)-5,6-dihydroxy-2,6-dimethyl-3-[(E)-2-oxohept-5-enyl]cyclohex-2-en-1-one is C/C=C/CCC(=O)CC1=C(C)C(=O)[C@@](C)(O)[C@H](O)C1.
What is the InChIKey of (5R,6S)-5,6-dihydroxy-2,6-dimethyl-3-[(E)-2-oxohept-5-enyl]cyclohex-2-en-1-one?
The InChIKey is CWFBVTSRJIREEZ-GRJAPKLVSA-N. The full InChI is InChI=1S/C15H22O4/c1-4-5-6-7-12(16)8-11-9-13(17)15(3,19)14(18)10(11)2/h4-5,13,17,19H,6-9H2,1-3H3/b5-4+/t13-,15+/m1/s1.
What are the key properties of (5R,6S)-5,6-dihydroxy-2,6-dimethyl-3-[(E)-2-oxohept-5-enyl]cyclohex-2-en-1-one?
(5R,6S)-5,6-dihydroxy-2,6-dimethyl-3-[(E)-2-oxohept-5-enyl]cyclohex-2-en-1-one has a molecular weight of 266.34 g/mol, XLogP of 1.70, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5R,6S)-5,6-dihydroxy-2,6-dimethyl-3-[(E)-2-oxohept-5-enyl]cyclohex-2-en-1-one is sourced from PubChem (CID 146684329), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).