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

C13H22O3 — CID 170990520

IUPAC(4S,5R,6R)-6-[(E)-but-2-en-2-yl]-4-methoxy-3,3,5-trimethyloxan-2-one
SMILESC/C=C(\C)[C@@H]1OC(=O)C(C)(C)[C@@H](OC)[C@H]1C
InChIInChI=1S/C13H22O3/c1-7-8(2)10-9(3)11(15-6)13(4,5)12(14)16-10/h7,9-11H,1-6H3/b8-7+/t9-,10-,11-/m0/s1
InChIKeyVLNNPFJBEPGLFW-ZYUZMEKTSA-N
MW226.32 g/mol
LogP2.56
Rot. Bonds2

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

(4S,5R,6R)-6-[(E)-but-2-en-2-yl]-4-methoxy-3,3,5-trimethyloxan-2-one (PubChem CID 170990520) has the molecular formula C13H22O3 and a molecular weight of 226.32 g/mol. Its IUPAC name is (4S,5R,6R)-6-[(E)-but-2-en-2-yl]-4-methoxy-3,3,5-trimethyloxan-2-one.

Molecular Properties

Compound Name(4S,5R,6R)-6-[(E)-but-2-en-2-yl]-4-methoxy-3,3,5-trimethyloxan-2-one
PubChem CID170990520
Molecular FormulaC13H22O3
Molecular Weight226.32 g/mol
Exact Mass226.16
IUPAC Name(4S,5R,6R)-6-[(E)-but-2-en-2-yl]-4-methoxy-3,3,5-trimethyloxan-2-one
SMILESC/C=C(\C)[C@@H]1OC(=O)C(C)(C)[C@@H](OC)[C@H]1C
InChIInChI=1S/C13H22O3/c1-7-8(2)10-9(3)11(15-6)13(4,5)12(14)16-10/h7,9-11H,1-6H3/b8-7+/t9-,10-,11-/m0/s1
InChIKeyVLNNPFJBEPGLFW-ZYUZMEKTSA-N
XLogP2.56
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.32
LogP ≤ 52.56
H-Bond Donors ≤ 50
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 (4S,5R,6R)-6-[(E)-but-2-en-2-yl]-4-methoxy-3,3,5-trimethyloxan-2-one?
The IUPAC name of (4S,5R,6R)-6-[(E)-but-2-en-2-yl]-4-methoxy-3,3,5-trimethyloxan-2-one (CID 170990520) is (4S,5R,6R)-6-[(E)-but-2-en-2-yl]-4-methoxy-3,3,5-trimethyloxan-2-one.
What is the SMILES notation for (4S,5R,6R)-6-[(E)-but-2-en-2-yl]-4-methoxy-3,3,5-trimethyloxan-2-one?
The canonical SMILES for (4S,5R,6R)-6-[(E)-but-2-en-2-yl]-4-methoxy-3,3,5-trimethyloxan-2-one is C/C=C(\C)[C@@H]1OC(=O)C(C)(C)[C@@H](OC)[C@H]1C.
What is the InChIKey of (4S,5R,6R)-6-[(E)-but-2-en-2-yl]-4-methoxy-3,3,5-trimethyloxan-2-one?
The InChIKey is VLNNPFJBEPGLFW-ZYUZMEKTSA-N. The full InChI is InChI=1S/C13H22O3/c1-7-8(2)10-9(3)11(15-6)13(4,5)12(14)16-10/h7,9-11H,1-6H3/b8-7+/t9-,10-,11-/m0/s1.
What are the key properties of (4S,5R,6R)-6-[(E)-but-2-en-2-yl]-4-methoxy-3,3,5-trimethyloxan-2-one?
(4S,5R,6R)-6-[(E)-but-2-en-2-yl]-4-methoxy-3,3,5-trimethyloxan-2-one has a molecular weight of 226.32 g/mol, XLogP of 2.56, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4S,5R,6R)-6-[(E)-but-2-en-2-yl]-4-methoxy-3,3,5-trimethyloxan-2-one is sourced from PubChem (CID 170990520), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).