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

C10H18O4 — CID 11117104

IUPAC(4S)-4-[(1S)-1-hydroxy-2-methylpropyl]-2,2-dimethyl-1,3-dioxan-5-one
SMILESCC(C)[C@H](O)[C@@H]1OC(C)(C)OCC1=O
InChIInChI=1S/C10H18O4/c1-6(2)8(12)9-7(11)5-13-10(3,4)14-9/h6,8-9,12H,5H2,1-4H3/t8-,9+/m0/s1
InChIKeyDZSICNMYIALYSN-DTWKUNHWSA-N
MW202.25 g/mol
LogP0.72
Rot. Bonds2

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

(4S)-4-[(1S)-1-hydroxy-2-methylpropyl]-2,2-dimethyl-1,3-dioxan-5-one (PubChem CID 11117104) has the molecular formula C10H18O4 and a molecular weight of 202.25 g/mol. Its IUPAC name is (4S)-4-[(1S)-1-hydroxy-2-methylpropyl]-2,2-dimethyl-1,3-dioxan-5-one.

Molecular Properties

Compound Name(4S)-4-[(1S)-1-hydroxy-2-methylpropyl]-2,2-dimethyl-1,3-dioxan-5-one
PubChem CID11117104
Molecular FormulaC10H18O4
Molecular Weight202.25 g/mol
Exact Mass202.12
IUPAC Name(4S)-4-[(1S)-1-hydroxy-2-methylpropyl]-2,2-dimethyl-1,3-dioxan-5-one
SMILESCC(C)[C@H](O)[C@@H]1OC(C)(C)OCC1=O
InChIInChI=1S/C10H18O4/c1-6(2)8(12)9-7(11)5-13-10(3,4)14-9/h6,8-9,12H,5H2,1-4H3/t8-,9+/m0/s1
InChIKeyDZSICNMYIALYSN-DTWKUNHWSA-N
XLogP0.72
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500202.25
LogP ≤ 50.72
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-2-methylpropyl]-2,2-dimethyl-1,3-dioxan-5-one?
The IUPAC name of (4S)-4-[(1S)-1-hydroxy-2-methylpropyl]-2,2-dimethyl-1,3-dioxan-5-one (CID 11117104) is (4S)-4-[(1S)-1-hydroxy-2-methylpropyl]-2,2-dimethyl-1,3-dioxan-5-one.
What is the SMILES notation for (4S)-4-[(1S)-1-hydroxy-2-methylpropyl]-2,2-dimethyl-1,3-dioxan-5-one?
The canonical SMILES for (4S)-4-[(1S)-1-hydroxy-2-methylpropyl]-2,2-dimethyl-1,3-dioxan-5-one is CC(C)[C@H](O)[C@@H]1OC(C)(C)OCC1=O.
What is the InChIKey of (4S)-4-[(1S)-1-hydroxy-2-methylpropyl]-2,2-dimethyl-1,3-dioxan-5-one?
The InChIKey is DZSICNMYIALYSN-DTWKUNHWSA-N. The full InChI is InChI=1S/C10H18O4/c1-6(2)8(12)9-7(11)5-13-10(3,4)14-9/h6,8-9,12H,5H2,1-4H3/t8-,9+/m0/s1.
What are the key properties of (4S)-4-[(1S)-1-hydroxy-2-methylpropyl]-2,2-dimethyl-1,3-dioxan-5-one?
(4S)-4-[(1S)-1-hydroxy-2-methylpropyl]-2,2-dimethyl-1,3-dioxan-5-one has a molecular weight of 202.25 g/mol, XLogP of 0.72, 2 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-2-methylpropyl]-2,2-dimethyl-1,3-dioxan-5-one is sourced from PubChem (CID 11117104), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).