(4S)-4-[(1S)-1-hydroxy-3-methylbutyl]-2,2-dimethyl-1,3-dioxan-5-one

C11H20O4 — CID 68678118

IUPAC(4S)-4-[(1S)-1-hydroxy-3-methylbutyl]-2,2-dimethyl-1,3-dioxan-5-one
SMILESCC(C)C[C@H](O)[C@@H]1OC(C)(C)OCC1=O
InChIInChI=1S/C11H20O4/c1-7(2)5-8(12)10-9(13)6-14-11(3,4)15-10/h7-8,10,12H,5-6H2,1-4H3/t8-,10-/m0/s1
InChIKeyRXTMAYOHJITWLW-WPRPVWTQSA-N
MW216.28 g/mol
LogP1.11
Rot. Bonds3

About (4S)-4-[(1S)-1-hydroxy-3-methylbutyl]-2,2-dimethyl-1,3-dioxan-5-one

(4S)-4-[(1S)-1-hydroxy-3-methylbutyl]-2,2-dimethyl-1,3-dioxan-5-one (PubChem CID 68678118) has the molecular formula C11H20O4 and a molecular weight of 216.28 g/mol. Its IUPAC name is (4S)-4-[(1S)-1-hydroxy-3-methylbutyl]-2,2-dimethyl-1,3-dioxan-5-one.

Molecular Properties

Compound Name(4S)-4-[(1S)-1-hydroxy-3-methylbutyl]-2,2-dimethyl-1,3-dioxan-5-one
PubChem CID68678118
Molecular FormulaC11H20O4
Molecular Weight216.28 g/mol
Exact Mass216.14
IUPAC Name(4S)-4-[(1S)-1-hydroxy-3-methylbutyl]-2,2-dimethyl-1,3-dioxan-5-one
SMILESCC(C)C[C@H](O)[C@@H]1OC(C)(C)OCC1=O
InChIInChI=1S/C11H20O4/c1-7(2)5-8(12)10-9(13)6-14-11(3,4)15-10/h7-8,10,12H,5-6H2,1-4H3/t8-,10-/m0/s1
InChIKeyRXTMAYOHJITWLW-WPRPVWTQSA-N
XLogP1.11
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500216.28
LogP ≤ 51.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (4S)-4-[(1S)-1-hydroxy-3-methylbutyl]-2,2-dimethyl-1,3-dioxan-5-one?
The IUPAC name of (4S)-4-[(1S)-1-hydroxy-3-methylbutyl]-2,2-dimethyl-1,3-dioxan-5-one (CID 68678118) is (4S)-4-[(1S)-1-hydroxy-3-methylbutyl]-2,2-dimethyl-1,3-dioxan-5-one.
What is the SMILES notation for (4S)-4-[(1S)-1-hydroxy-3-methylbutyl]-2,2-dimethyl-1,3-dioxan-5-one?
The canonical SMILES for (4S)-4-[(1S)-1-hydroxy-3-methylbutyl]-2,2-dimethyl-1,3-dioxan-5-one is CC(C)C[C@H](O)[C@@H]1OC(C)(C)OCC1=O.
What is the InChIKey of (4S)-4-[(1S)-1-hydroxy-3-methylbutyl]-2,2-dimethyl-1,3-dioxan-5-one?
The InChIKey is RXTMAYOHJITWLW-WPRPVWTQSA-N. The full InChI is InChI=1S/C11H20O4/c1-7(2)5-8(12)10-9(13)6-14-11(3,4)15-10/h7-8,10,12H,5-6H2,1-4H3/t8-,10-/m0/s1.
What are the key properties of (4S)-4-[(1S)-1-hydroxy-3-methylbutyl]-2,2-dimethyl-1,3-dioxan-5-one?
(4S)-4-[(1S)-1-hydroxy-3-methylbutyl]-2,2-dimethyl-1,3-dioxan-5-one has a molecular weight of 216.28 g/mol, XLogP of 1.11, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-4-[(1S)-1-hydroxy-3-methylbutyl]-2,2-dimethyl-1,3-dioxan-5-one is sourced from PubChem (CID 68678118), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).