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

C14H18O11 — CID 131718651

IUPAC(3S,6S)-3,6-dimethyl-1,4-dioxane-2,5-dione;1,4-dioxane-2,5-dione;1,3-dioxan-2-one
SMILESC[C@@H]1OC(=O)[C@H](C)OC1=O.O=C1COC(=O)CO1.O=C1OCCCO1
InChIInChI=1S/C6H8O4.C4H4O4.C4H6O3/c1-3-5(7)10-4(2)6(8)9-3;5-3-1-7-4(6)2-8-3;5-4-6-2-1-3-7-4/h3-4H,1-2H3;1-2H2;1-3H2/t3-,4-;;/m0../s1
InChIKeyMIEHXYJIUUTYQK-RGVONZFCSA-N
MW362.29 g/mol
LogP-0.51
Rot. Bonds

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

(3S,6S)-3,6-dimethyl-1,4-dioxane-2,5-dione;1,4-dioxane-2,5-dione;1,3-dioxan-2-one (PubChem CID 131718651) has the molecular formula C14H18O11 and a molecular weight of 362.29 g/mol. Its IUPAC name is (3S,6S)-3,6-dimethyl-1,4-dioxane-2,5-dione;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;1,4-dioxane-2,5-dione;1,3-dioxan-2-one
PubChem CID131718651
Molecular FormulaC14H18O11
Molecular Weight362.29 g/mol
Exact Mass362.08
IUPAC Name(3S,6S)-3,6-dimethyl-1,4-dioxane-2,5-dione;1,4-dioxane-2,5-dione;1,3-dioxan-2-one
SMILESC[C@@H]1OC(=O)[C@H](C)OC1=O.O=C1COC(=O)CO1.O=C1OCCCO1
InChIInChI=1S/C6H8O4.C4H4O4.C4H6O3/c1-3-5(7)10-4(2)6(8)9-3;5-3-1-7-4(6)2-8-3;5-4-6-2-1-3-7-4/h3-4H,1-2H3;1-2H2;1-3H2/t3-,4-;;/m0../s1
InChIKeyMIEHXYJIUUTYQK-RGVONZFCSA-N
XLogP-0.51
TPSA140.73 Ų
H-Bond Donors
H-Bond Acceptors11
Rotatable Bonds
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500362.29
LogP ≤ 5-0.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (3S,6S)-3,6-dimethyl-1,4-dioxane-2,5-dione;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;1,4-dioxane-2,5-dione;1,3-dioxan-2-one (CID 131718651) is (3S,6S)-3,6-dimethyl-1,4-dioxane-2,5-dione;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;1,4-dioxane-2,5-dione;1,3-dioxan-2-one?
The canonical SMILES for (3S,6S)-3,6-dimethyl-1,4-dioxane-2,5-dione;1,4-dioxane-2,5-dione;1,3-dioxan-2-one is C[C@@H]1OC(=O)[C@H](C)OC1=O.O=C1COC(=O)CO1.O=C1OCCCO1.
What is the InChIKey of (3S,6S)-3,6-dimethyl-1,4-dioxane-2,5-dione;1,4-dioxane-2,5-dione;1,3-dioxan-2-one?
The InChIKey is MIEHXYJIUUTYQK-RGVONZFCSA-N. The full InChI is InChI=1S/C6H8O4.C4H4O4.C4H6O3/c1-3-5(7)10-4(2)6(8)9-3;5-3-1-7-4(6)2-8-3;5-4-6-2-1-3-7-4/h3-4H,1-2H3;1-2H2;1-3H2/t3-,4-;;/m0../s1.
What are the key properties of (3S,6S)-3,6-dimethyl-1,4-dioxane-2,5-dione;1,4-dioxane-2,5-dione;1,3-dioxan-2-one?
(3S,6S)-3,6-dimethyl-1,4-dioxane-2,5-dione;1,4-dioxane-2,5-dione;1,3-dioxan-2-one has a molecular weight of 362.29 g/mol, XLogP of -0.51, 0 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,6S)-3,6-dimethyl-1,4-dioxane-2,5-dione;1,4-dioxane-2,5-dione;1,3-dioxan-2-one is sourced from PubChem (CID 131718651), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).