(4R,5S,6R)-4-hydroxy-5-methyl-6-[(E)-prop-1-enyl]oxan-2-one

C9H14O3 — CID 10899107

IUPAC(4R,5S,6R)-4-hydroxy-5-methyl-6-[(E)-prop-1-enyl]oxan-2-one
SMILESC/C=C/[C@H]1OC(=O)C[C@@H](O)[C@@H]1C
InChIInChI=1S/C9H14O3/c1-3-4-8-6(2)7(10)5-9(11)12-8/h3-4,6-8,10H,5H2,1-2H3/b4-3+/t6-,7+,8+/m0/s1
InChIKeyUHQLZADFLWDALF-WDNVJQORSA-N
MW170.21 g/mol
LogP0.88
Rot. Bonds1

About (4R,5S,6R)-4-hydroxy-5-methyl-6-[(E)-prop-1-enyl]oxan-2-one

(4R,5S,6R)-4-hydroxy-5-methyl-6-[(E)-prop-1-enyl]oxan-2-one (PubChem CID 10899107) has the molecular formula C9H14O3 and a molecular weight of 170.21 g/mol. Its IUPAC name is (4R,5S,6R)-4-hydroxy-5-methyl-6-[(E)-prop-1-enyl]oxan-2-one.

Molecular Properties

Compound Name(4R,5S,6R)-4-hydroxy-5-methyl-6-[(E)-prop-1-enyl]oxan-2-one
PubChem CID10899107
Molecular FormulaC9H14O3
Molecular Weight170.21 g/mol
Exact Mass170.09
IUPAC Name(4R,5S,6R)-4-hydroxy-5-methyl-6-[(E)-prop-1-enyl]oxan-2-one
SMILESC/C=C/[C@H]1OC(=O)C[C@@H](O)[C@@H]1C
InChIInChI=1S/C9H14O3/c1-3-4-8-6(2)7(10)5-9(11)12-8/h3-4,6-8,10H,5H2,1-2H3/b4-3+/t6-,7+,8+/m0/s1
InChIKeyUHQLZADFLWDALF-WDNVJQORSA-N
XLogP0.88
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500170.21
LogP ≤ 50.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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 (4R,5S,6R)-4-hydroxy-5-methyl-6-[(E)-prop-1-enyl]oxan-2-one?
The IUPAC name of (4R,5S,6R)-4-hydroxy-5-methyl-6-[(E)-prop-1-enyl]oxan-2-one (CID 10899107) is (4R,5S,6R)-4-hydroxy-5-methyl-6-[(E)-prop-1-enyl]oxan-2-one.
What is the SMILES notation for (4R,5S,6R)-4-hydroxy-5-methyl-6-[(E)-prop-1-enyl]oxan-2-one?
The canonical SMILES for (4R,5S,6R)-4-hydroxy-5-methyl-6-[(E)-prop-1-enyl]oxan-2-one is C/C=C/[C@H]1OC(=O)C[C@@H](O)[C@@H]1C.
What is the InChIKey of (4R,5S,6R)-4-hydroxy-5-methyl-6-[(E)-prop-1-enyl]oxan-2-one?
The InChIKey is UHQLZADFLWDALF-WDNVJQORSA-N. The full InChI is InChI=1S/C9H14O3/c1-3-4-8-6(2)7(10)5-9(11)12-8/h3-4,6-8,10H,5H2,1-2H3/b4-3+/t6-,7+,8+/m0/s1.
What are the key properties of (4R,5S,6R)-4-hydroxy-5-methyl-6-[(E)-prop-1-enyl]oxan-2-one?
(4R,5S,6R)-4-hydroxy-5-methyl-6-[(E)-prop-1-enyl]oxan-2-one has a molecular weight of 170.21 g/mol, XLogP of 0.88, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4R,5S,6R)-4-hydroxy-5-methyl-6-[(E)-prop-1-enyl]oxan-2-one is sourced from PubChem (CID 10899107), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).