(4R,5S,6S)-6-hydroxy-5-(2-hydroxypropanoyl)-4-[(E)-pent-1-enyl]cyclohex-2-en-1-one

C14H20O4 — CID 158674326

IUPAC(4R,5S,6S)-6-hydroxy-5-(2-hydroxypropanoyl)-4-[(E)-pent-1-enyl]cyclohex-2-en-1-one
SMILESCCC/C=C/[C@@H]1C=CC(=O)[C@@H](O)[C@H]1C(=O)C(C)O
InChIInChI=1S/C14H20O4/c1-3-4-5-6-10-7-8-11(16)14(18)12(10)13(17)9(2)15/h5-10,12,14-15,18H,3-4H2,1-2H3/b6-5+/t9?,10-,12-,14-/m1/s1
InChIKeyIEIDOBRKKCUFLS-PXVSCKNQSA-N
MW252.31 g/mol
LogP1.02
Rot. Bonds5

About (4R,5S,6S)-6-hydroxy-5-(2-hydroxypropanoyl)-4-[(E)-pent-1-enyl]cyclohex-2-en-1-one

(4R,5S,6S)-6-hydroxy-5-(2-hydroxypropanoyl)-4-[(E)-pent-1-enyl]cyclohex-2-en-1-one (PubChem CID 158674326) has the molecular formula C14H20O4 and a molecular weight of 252.31 g/mol. Its IUPAC name is (4R,5S,6S)-6-hydroxy-5-(2-hydroxypropanoyl)-4-[(E)-pent-1-enyl]cyclohex-2-en-1-one.

Molecular Properties

Compound Name(4R,5S,6S)-6-hydroxy-5-(2-hydroxypropanoyl)-4-[(E)-pent-1-enyl]cyclohex-2-en-1-one
PubChem CID158674326
Molecular FormulaC14H20O4
Molecular Weight252.31 g/mol
Exact Mass252.14
IUPAC Name(4R,5S,6S)-6-hydroxy-5-(2-hydroxypropanoyl)-4-[(E)-pent-1-enyl]cyclohex-2-en-1-one
SMILESCCC/C=C/[C@@H]1C=CC(=O)[C@@H](O)[C@H]1C(=O)C(C)O
InChIInChI=1S/C14H20O4/c1-3-4-5-6-10-7-8-11(16)14(18)12(10)13(17)9(2)15/h5-10,12,14-15,18H,3-4H2,1-2H3/b6-5+/t9?,10-,12-,14-/m1/s1
InChIKeyIEIDOBRKKCUFLS-PXVSCKNQSA-N
XLogP1.02
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.31
LogP ≤ 51.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (4R,5S,6S)-6-hydroxy-5-(2-hydroxypropanoyl)-4-[(E)-pent-1-enyl]cyclohex-2-en-1-one with MolForge

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Related Compounds

Colletotricone A
CID 139591707
6-Hydroxy-5-(2-hydroxypropanoyl)-4-methylcyclohex-2-en-1-one
CID 130148091
Arthropsadiol C
CID 139584244
Colletotricone B
CID 139591708
Arthropsadiol B
CID 139587119
(4R,5S,6R)-6-hydroxy-4-(hydroxymethyl)-5-propan-2-ylcyclohex-2-en-1-one
CID 138981117
2,5-Dihydroxy-6-undecylcyclohex-2-ene-1,4-dione
CID 143393167
5-Hydroxy-5,6-bis(2-hydroxyethyl)cyclohex-2-ene-1,4-dione
CID 174222331
(4S,5S)-4-(2-hydroxypropan-2-yl)-5-methoxycyclohex-2-en-1-one
CID 46703698
(4R,5S,6R)-6-hydroxy-5-[(2S)-2-hydroxypropanoyl]-4-methylcyclohex-2-en-1-one
CID 162865801
(4R,5S,6R)-6-hydroxy-5-[(2R)-2-hydroxypropanoyl]-4-methylcyclohex-2-en-1-one
CID 162865802
6-Hydroxy-5-(2-hydroxypropanoyl)-4-prop-1-enylcyclohex-2-en-1-one
CID 162892862

Frequently Asked Questions

What is the IUPAC name of (4R,5S,6S)-6-hydroxy-5-(2-hydroxypropanoyl)-4-[(E)-pent-1-enyl]cyclohex-2-en-1-one?
The IUPAC name of (4R,5S,6S)-6-hydroxy-5-(2-hydroxypropanoyl)-4-[(E)-pent-1-enyl]cyclohex-2-en-1-one (CID 158674326) is (4R,5S,6S)-6-hydroxy-5-(2-hydroxypropanoyl)-4-[(E)-pent-1-enyl]cyclohex-2-en-1-one.
What is the SMILES notation for (4R,5S,6S)-6-hydroxy-5-(2-hydroxypropanoyl)-4-[(E)-pent-1-enyl]cyclohex-2-en-1-one?
The canonical SMILES for (4R,5S,6S)-6-hydroxy-5-(2-hydroxypropanoyl)-4-[(E)-pent-1-enyl]cyclohex-2-en-1-one is CCC/C=C/[C@@H]1C=CC(=O)[C@@H](O)[C@H]1C(=O)C(C)O.
What is the InChIKey of (4R,5S,6S)-6-hydroxy-5-(2-hydroxypropanoyl)-4-[(E)-pent-1-enyl]cyclohex-2-en-1-one?
The InChIKey is IEIDOBRKKCUFLS-PXVSCKNQSA-N. The full InChI is InChI=1S/C14H20O4/c1-3-4-5-6-10-7-8-11(16)14(18)12(10)13(17)9(2)15/h5-10,12,14-15,18H,3-4H2,1-2H3/b6-5+/t9?,10-,12-,14-/m1/s1.
What are the key properties of (4R,5S,6S)-6-hydroxy-5-(2-hydroxypropanoyl)-4-[(E)-pent-1-enyl]cyclohex-2-en-1-one?
(4R,5S,6S)-6-hydroxy-5-(2-hydroxypropanoyl)-4-[(E)-pent-1-enyl]cyclohex-2-en-1-one has a molecular weight of 252.31 g/mol, XLogP of 1.02, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4R,5S,6S)-6-hydroxy-5-(2-hydroxypropanoyl)-4-[(E)-pent-1-enyl]cyclohex-2-en-1-one is sourced from PubChem (CID 158674326), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).