(3S,6S)-3,6-dimethyl-1,4-dioxane-2,5-dione;1,3-dioxan-2-one

C10H14O7 — CID 131716352

IUPAC(3S,6S)-3,6-dimethyl-1,4-dioxane-2,5-dione;1,3-dioxan-2-one
SMILESC[C@@H]1OC(=O)[C@H](C)OC1=O.O=C1OCCCO1
InChIInChI=1S/C6H8O4.C4H6O3/c1-3-5(7)10-4(2)6(8)9-3;5-4-6-2-1-3-7-4/h3-4H,1-2H3;1-3H2/t3-,4-;/m0./s1
InChIKeyVWSXERRPGBPLSJ-MMALYQPHSA-N
MW246.21 g/mol
LogP0.41
Rot. Bonds

About (3S,6S)-3,6-dimethyl-1,4-dioxane-2,5-dione;1,3-dioxan-2-one

(3S,6S)-3,6-dimethyl-1,4-dioxane-2,5-dione;1,3-dioxan-2-one (PubChem CID 131716352) has the molecular formula C10H14O7 and a molecular weight of 246.21 g/mol. Its IUPAC name is (3S,6S)-3,6-dimethyl-1,4-dioxane-2,5-dione;1,3-dioxan-2-one.

Molecular Properties

Compound Name(3S,6S)-3,6-dimethyl-1,4-dioxane-2,5-dione;1,3-dioxan-2-one
PubChem CID131716352
Molecular FormulaC10H14O7
Molecular Weight246.21 g/mol
Exact Mass246.07
IUPAC Name(3S,6S)-3,6-dimethyl-1,4-dioxane-2,5-dione;1,3-dioxan-2-one
SMILESC[C@@H]1OC(=O)[C@H](C)OC1=O.O=C1OCCCO1
InChIInChI=1S/C6H8O4.C4H6O3/c1-3-5(7)10-4(2)6(8)9-3;5-4-6-2-1-3-7-4/h3-4H,1-2H3;1-3H2/t3-,4-;/m0./s1
InChIKeyVWSXERRPGBPLSJ-MMALYQPHSA-N
XLogP0.41
TPSA88.13 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.21
LogP ≤ 50.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

Analyze (3S,6S)-3,6-dimethyl-1,4-dioxane-2,5-dione;1,3-dioxan-2-one with MolForge

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Launch Full Analysis

Related Compounds

Ethyl 2-((ethoxycarbonyl)oxy)propanoate
CID 97953
Ethyl 2-methyl-5-oxo-1,3-dioxane-2-carboxylate
CID 86692383
1,4-Dioxane-2,5-dione--3,6-dimethyl-1,4-dioxane-2,5-dione (1/1)
CID 71391
1,4-Dioxane-2,5-dione;1,3-dioxan-2-one
CID 123833
CID 131719546
CID 131719546
(5R,6R)-5,6-dimethoxy-5,6-dimethyl-1,4-dioxan-2-one
CID 11735637
5,6-Diethoxy-5,6-dimethyl-1,4-dioxan-2-one
CID 49840944
5,6-Dimethoxy-5,6-dimethyl-1,4-dioxan-2-one
CID 57975475
3,6-Dimethyl-1,4-dioxane-2,5-dione;1,4-dioxan-2-one
CID 67678541
methyl (4S)-2,2-dimethyl-1,3-dioxane-4-carboxylate
CID 89871196
l-LACTIDE GLYCOLIDE TRIMETHYLENE CARBONATE
CID 131718651
L-lactide D-lactide
CID 131738418

Frequently Asked Questions

What is the IUPAC name of (3S,6S)-3,6-dimethyl-1,4-dioxane-2,5-dione;1,3-dioxan-2-one?
The IUPAC name of (3S,6S)-3,6-dimethyl-1,4-dioxane-2,5-dione;1,3-dioxan-2-one (CID 131716352) is (3S,6S)-3,6-dimethyl-1,4-dioxane-2,5-dione;1,3-dioxan-2-one.
What is the SMILES notation for (3S,6S)-3,6-dimethyl-1,4-dioxane-2,5-dione;1,3-dioxan-2-one?
The canonical SMILES for (3S,6S)-3,6-dimethyl-1,4-dioxane-2,5-dione;1,3-dioxan-2-one is C[C@@H]1OC(=O)[C@H](C)OC1=O.O=C1OCCCO1.
What is the InChIKey of (3S,6S)-3,6-dimethyl-1,4-dioxane-2,5-dione;1,3-dioxan-2-one?
The InChIKey is VWSXERRPGBPLSJ-MMALYQPHSA-N. The full InChI is InChI=1S/C6H8O4.C4H6O3/c1-3-5(7)10-4(2)6(8)9-3;5-4-6-2-1-3-7-4/h3-4H,1-2H3;1-3H2/t3-,4-;/m0./s1.
What are the key properties of (3S,6S)-3,6-dimethyl-1,4-dioxane-2,5-dione;1,3-dioxan-2-one?
(3S,6S)-3,6-dimethyl-1,4-dioxane-2,5-dione;1,3-dioxan-2-one has a molecular weight of 246.21 g/mol, XLogP of 0.41, 0 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,6S)-3,6-dimethyl-1,4-dioxane-2,5-dione;1,3-dioxan-2-one is sourced from PubChem (CID 131716352), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).