[(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(5,5-dimethyl-2,4-dioxo-1,3-oxazolidin-3-yl)oxan-2-yl]methyl acetate

C19H25NO12 — CID 11005017

IUPAC[(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(5,5-dimethyl-2,4-dioxo-1,3-oxazolidin-3-yl)oxan-2-yl]methyl acetate
SMILESCC(=O)OC[C@H]1O[C@@H](N2C(=O)OC(C)(C)C2=O)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O
InChIInChI=1S/C19H25NO12/c1-8(21)27-7-12-13(28-9(2)22)14(29-10(3)23)15(30-11(4)24)16(31-12)20-17(25)19(5,6)32-18(20)26/h12-16H,7H2,1-6H3/t12-,13-,14+,15-,16-/m1/s1
InChIKeyXQJCNOGHQMAWSP-IBEHDNSVSA-N
MW459.40 g/mol
LogP-0.17
Rot. Bonds6

About [(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(5,5-dimethyl-2,4-dioxo-1,3-oxazolidin-3-yl)oxan-2-yl]methyl acetate

[(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(5,5-dimethyl-2,4-dioxo-1,3-oxazolidin-3-yl)oxan-2-yl]methyl acetate (PubChem CID 11005017) has the molecular formula C19H25NO12 and a molecular weight of 459.40 g/mol. Its IUPAC name is [(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(5,5-dimethyl-2,4-dioxo-1,3-oxazolidin-3-yl)oxan-2-yl]methyl acetate.

Molecular Properties

Compound Name[(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(5,5-dimethyl-2,4-dioxo-1,3-oxazolidin-3-yl)oxan-2-yl]methyl acetate
PubChem CID11005017
Molecular FormulaC19H25NO12
Molecular Weight459.40 g/mol
Exact Mass459.14
IUPAC Name[(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(5,5-dimethyl-2,4-dioxo-1,3-oxazolidin-3-yl)oxan-2-yl]methyl acetate
SMILESCC(=O)OC[C@H]1O[C@@H](N2C(=O)OC(C)(C)C2=O)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O
InChIInChI=1S/C19H25NO12/c1-8(21)27-7-12-13(28-9(2)22)14(29-10(3)23)15(30-11(4)24)16(31-12)20-17(25)19(5,6)32-18(20)26/h12-16H,7H2,1-6H3/t12-,13-,14+,15-,16-/m1/s1
InChIKeyXQJCNOGHQMAWSP-IBEHDNSVSA-N
XLogP-0.17
TPSA161.04 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500459.40
LogP ≤ 5-0.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

Analyze [(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(5,5-dimethyl-2,4-dioxo-1,3-oxazolidin-3-yl)oxan-2-yl]methyl acetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(5,5-dimethyl-2,4-dioxo-1,3-oxazolidin-3-yl)oxan-2-yl]methyl acetate?
The IUPAC name of [(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(5,5-dimethyl-2,4-dioxo-1,3-oxazolidin-3-yl)oxan-2-yl]methyl acetate (CID 11005017) is [(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(5,5-dimethyl-2,4-dioxo-1,3-oxazolidin-3-yl)oxan-2-yl]methyl acetate.
What is the SMILES notation for [(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(5,5-dimethyl-2,4-dioxo-1,3-oxazolidin-3-yl)oxan-2-yl]methyl acetate?
The canonical SMILES for [(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(5,5-dimethyl-2,4-dioxo-1,3-oxazolidin-3-yl)oxan-2-yl]methyl acetate is CC(=O)OC[C@H]1O[C@@H](N2C(=O)OC(C)(C)C2=O)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O.
What is the InChIKey of [(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(5,5-dimethyl-2,4-dioxo-1,3-oxazolidin-3-yl)oxan-2-yl]methyl acetate?
The InChIKey is XQJCNOGHQMAWSP-IBEHDNSVSA-N. The full InChI is InChI=1S/C19H25NO12/c1-8(21)27-7-12-13(28-9(2)22)14(29-10(3)23)15(30-11(4)24)16(31-12)20-17(25)19(5,6)32-18(20)26/h12-16H,7H2,1-6H3/t12-,13-,14+,15-,16-/m1/s1.
What are the key properties of [(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(5,5-dimethyl-2,4-dioxo-1,3-oxazolidin-3-yl)oxan-2-yl]methyl acetate?
[(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(5,5-dimethyl-2,4-dioxo-1,3-oxazolidin-3-yl)oxan-2-yl]methyl acetate has a molecular weight of 459.40 g/mol, XLogP of -0.17, 6 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(5,5-dimethyl-2,4-dioxo-1,3-oxazolidin-3-yl)oxan-2-yl]methyl acetate is sourced from PubChem (CID 11005017), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).