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

C12H20O4 — CID 155561241

IUPAC(4S,5R,6R)-4-hydroxy-6-[(E)-4-hydroxybut-2-en-2-yl]-3,3,5-trimethyloxan-2-one
SMILESC/C(=C\CO)[C@@H]1OC(=O)C(C)(C)[C@@H](O)[C@H]1C
InChIInChI=1S/C12H20O4/c1-7(5-6-13)9-8(2)10(14)12(3,4)11(15)16-9/h5,8-10,13-14H,6H2,1-4H3/b7-5+/t8-,9-,10-/m0/s1
InChIKeyYWPKCZZSHZEQGJ-IVMLVQDOSA-N
MW228.29 g/mol
LogP0.87
Rot. Bonds2

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

(4S,5R,6R)-4-hydroxy-6-[(E)-4-hydroxybut-2-en-2-yl]-3,3,5-trimethyloxan-2-one (PubChem CID 155561241) has the molecular formula C12H20O4 and a molecular weight of 228.29 g/mol. Its IUPAC name is (4S,5R,6R)-4-hydroxy-6-[(E)-4-hydroxybut-2-en-2-yl]-3,3,5-trimethyloxan-2-one.

Molecular Properties

Compound Name(4S,5R,6R)-4-hydroxy-6-[(E)-4-hydroxybut-2-en-2-yl]-3,3,5-trimethyloxan-2-one
PubChem CID155561241
Molecular FormulaC12H20O4
Molecular Weight228.29 g/mol
Exact Mass228.14
IUPAC Name(4S,5R,6R)-4-hydroxy-6-[(E)-4-hydroxybut-2-en-2-yl]-3,3,5-trimethyloxan-2-one
SMILESC/C(=C\CO)[C@@H]1OC(=O)C(C)(C)[C@@H](O)[C@H]1C
InChIInChI=1S/C12H20O4/c1-7(5-6-13)9-8(2)10(14)12(3,4)11(15)16-9/h5,8-10,13-14H,6H2,1-4H3/b7-5+/t8-,9-,10-/m0/s1
InChIKeyYWPKCZZSHZEQGJ-IVMLVQDOSA-N
XLogP0.87
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.29
LogP ≤ 50.87
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 (4S,5R,6R)-4-hydroxy-6-[(E)-4-hydroxybut-2-en-2-yl]-3,3,5-trimethyloxan-2-one?
The IUPAC name of (4S,5R,6R)-4-hydroxy-6-[(E)-4-hydroxybut-2-en-2-yl]-3,3,5-trimethyloxan-2-one (CID 155561241) is (4S,5R,6R)-4-hydroxy-6-[(E)-4-hydroxybut-2-en-2-yl]-3,3,5-trimethyloxan-2-one.
What is the SMILES notation for (4S,5R,6R)-4-hydroxy-6-[(E)-4-hydroxybut-2-en-2-yl]-3,3,5-trimethyloxan-2-one?
The canonical SMILES for (4S,5R,6R)-4-hydroxy-6-[(E)-4-hydroxybut-2-en-2-yl]-3,3,5-trimethyloxan-2-one is C/C(=C\CO)[C@@H]1OC(=O)C(C)(C)[C@@H](O)[C@H]1C.
What is the InChIKey of (4S,5R,6R)-4-hydroxy-6-[(E)-4-hydroxybut-2-en-2-yl]-3,3,5-trimethyloxan-2-one?
The InChIKey is YWPKCZZSHZEQGJ-IVMLVQDOSA-N. The full InChI is InChI=1S/C12H20O4/c1-7(5-6-13)9-8(2)10(14)12(3,4)11(15)16-9/h5,8-10,13-14H,6H2,1-4H3/b7-5+/t8-,9-,10-/m0/s1.
What are the key properties of (4S,5R,6R)-4-hydroxy-6-[(E)-4-hydroxybut-2-en-2-yl]-3,3,5-trimethyloxan-2-one?
(4S,5R,6R)-4-hydroxy-6-[(E)-4-hydroxybut-2-en-2-yl]-3,3,5-trimethyloxan-2-one has a molecular weight of 228.29 g/mol, XLogP of 0.87, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4S,5R,6R)-4-hydroxy-6-[(E)-4-hydroxybut-2-en-2-yl]-3,3,5-trimethyloxan-2-one is sourced from PubChem (CID 155561241), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).