(3R,4R,5S,6S)-6-[(E)-but-2-en-2-yl]-4-hydroxy-3,5-dimethyloxan-2-one

C11H18O3 — CID 146682499

IUPAC(3R,4R,5S,6S)-6-[(E)-but-2-en-2-yl]-4-hydroxy-3,5-dimethyloxan-2-one
SMILESC/C=C(\C)[C@H]1OC(=O)[C@H](C)[C@H](O)[C@@H]1C
InChIInChI=1S/C11H18O3/c1-5-6(2)10-7(3)9(12)8(4)11(13)14-10/h5,7-10,12H,1-4H3/b6-5+/t7-,8+,9+,10+/m0/s1
InChIKeyLYBYCXLXPCHGPC-TYTKGTHBSA-N
MW198.26 g/mol
LogP1.51
Rot. Bonds1

About (3R,4R,5S,6S)-6-[(E)-but-2-en-2-yl]-4-hydroxy-3,5-dimethyloxan-2-one

(3R,4R,5S,6S)-6-[(E)-but-2-en-2-yl]-4-hydroxy-3,5-dimethyloxan-2-one (PubChem CID 146682499) has the molecular formula C11H18O3 and a molecular weight of 198.26 g/mol. Its IUPAC name is (3R,4R,5S,6S)-6-[(E)-but-2-en-2-yl]-4-hydroxy-3,5-dimethyloxan-2-one.

Molecular Properties

Compound Name(3R,4R,5S,6S)-6-[(E)-but-2-en-2-yl]-4-hydroxy-3,5-dimethyloxan-2-one
PubChem CID146682499
Molecular FormulaC11H18O3
Molecular Weight198.26 g/mol
Exact Mass198.13
IUPAC Name(3R,4R,5S,6S)-6-[(E)-but-2-en-2-yl]-4-hydroxy-3,5-dimethyloxan-2-one
SMILESC/C=C(\C)[C@H]1OC(=O)[C@H](C)[C@H](O)[C@@H]1C
InChIInChI=1S/C11H18O3/c1-5-6(2)10-7(3)9(12)8(4)11(13)14-10/h5,7-10,12H,1-4H3/b6-5+/t7-,8+,9+,10+/m0/s1
InChIKeyLYBYCXLXPCHGPC-TYTKGTHBSA-N
XLogP1.51
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500198.26
LogP ≤ 51.51
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 (3R,4R,5S,6S)-6-[(E)-but-2-en-2-yl]-4-hydroxy-3,5-dimethyloxan-2-one?
The IUPAC name of (3R,4R,5S,6S)-6-[(E)-but-2-en-2-yl]-4-hydroxy-3,5-dimethyloxan-2-one (CID 146682499) is (3R,4R,5S,6S)-6-[(E)-but-2-en-2-yl]-4-hydroxy-3,5-dimethyloxan-2-one.
What is the SMILES notation for (3R,4R,5S,6S)-6-[(E)-but-2-en-2-yl]-4-hydroxy-3,5-dimethyloxan-2-one?
The canonical SMILES for (3R,4R,5S,6S)-6-[(E)-but-2-en-2-yl]-4-hydroxy-3,5-dimethyloxan-2-one is C/C=C(\C)[C@H]1OC(=O)[C@H](C)[C@H](O)[C@@H]1C.
What is the InChIKey of (3R,4R,5S,6S)-6-[(E)-but-2-en-2-yl]-4-hydroxy-3,5-dimethyloxan-2-one?
The InChIKey is LYBYCXLXPCHGPC-TYTKGTHBSA-N. The full InChI is InChI=1S/C11H18O3/c1-5-6(2)10-7(3)9(12)8(4)11(13)14-10/h5,7-10,12H,1-4H3/b6-5+/t7-,8+,9+,10+/m0/s1.
What are the key properties of (3R,4R,5S,6S)-6-[(E)-but-2-en-2-yl]-4-hydroxy-3,5-dimethyloxan-2-one?
(3R,4R,5S,6S)-6-[(E)-but-2-en-2-yl]-4-hydroxy-3,5-dimethyloxan-2-one has a molecular weight of 198.26 g/mol, XLogP of 1.51, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4R,5S,6S)-6-[(E)-but-2-en-2-yl]-4-hydroxy-3,5-dimethyloxan-2-one is sourced from PubChem (CID 146682499), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).