(3,4,5,6-tetraacetyloxy-6-deuteriooxan-2-yl)methyl acetate

C16H22O11 — CID 118797163

IUPAC(3,4,5,6-tetraacetyloxy-6-deuteriooxan-2-yl)methyl acetate
SMILES[2H]C1(OC(C)=O)OC(COC(C)=O)C(OC(C)=O)C(OC(C)=O)C1OC(C)=O
InChIInChI=1S/C16H22O11/c1-7(17)22-6-12-13(23-8(2)18)14(24-9(3)19)15(25-10(4)20)16(27-12)26-11(5)21/h12-16H,6H2,1-5H3/i16D
InChIKeyLPTITAGPBXDDGR-QNLPYAOMSA-N
MW391.35 g/mol
LogP-0.37
Rot. Bonds6

About (3,4,5,6-tetraacetyloxy-6-deuteriooxan-2-yl)methyl acetate

(3,4,5,6-tetraacetyloxy-6-deuteriooxan-2-yl)methyl acetate (PubChem CID 118797163) has the molecular formula C16H22O11 and a molecular weight of 391.35 g/mol. Its IUPAC name is (3,4,5,6-tetraacetyloxy-6-deuteriooxan-2-yl)methyl acetate.

Molecular Properties

Compound Name(3,4,5,6-tetraacetyloxy-6-deuteriooxan-2-yl)methyl acetate
PubChem CID118797163
Molecular FormulaC16H22O11
Molecular Weight391.35 g/mol
Exact Mass391.12
IUPAC Name(3,4,5,6-tetraacetyloxy-6-deuteriooxan-2-yl)methyl acetate
SMILES[2H]C1(OC(C)=O)OC(COC(C)=O)C(OC(C)=O)C(OC(C)=O)C1OC(C)=O
InChIInChI=1S/C16H22O11/c1-7(17)22-6-12-13(23-8(2)18)14(24-9(3)19)15(25-10(4)20)16(27-12)26-11(5)21/h12-16H,6H2,1-5H3/i16D
InChIKeyLPTITAGPBXDDGR-QNLPYAOMSA-N
XLogP-0.37
TPSA140.73 Ų
H-Bond Donors
H-Bond Acceptors11
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500391.35
LogP ≤ 5-0.37
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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Related Compounds

[(5R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]methyl acetate
CID 118601719
[(2R,5R)-3,4-diacetyloxy-5-(acetyloxymethyl)oxolan-2-yl]methyl acetate
CID 131700350
[(3R,4S,6R)-3,4,5-triacetyloxy-6-hydroxyoxan-2-yl]methyl acetate
CID 90927785
[(3R,4R,6S)-3,4,5,6-tetraacetyloxyoxan-2-yl]methyl acetate
CID 121321079
[(3R,4R,6S)-3,4,5-triacetyloxy-6-sulfanyloxan-2-yl]methyl acetate
CID 155816250
[(3R,5R)-3,4,5,6-tetraacetyloxyoxan-2-yl]methyl acetate
CID 66625316
[(3S,4R)-3,4,5,6-tetraacetyloxyoxan-2-yl]methyl acetate
CID 59256922
[(3S,4S,6S)-3,4,5,6-tetraacetyloxyoxan-2-yl]methyl acetate
CID 53487899
[(3S,5S,6R)-3,4,5-triacetyloxy-6-hydroxyoxan-2-yl]methyl acetate
CID 118895544
[(2S,3R,4R,5S,6R)-3,4,5-triacetyloxy-6-sulfanyloxan-2-yl]methyl acetate
CID 12047165
[(3S,4R,6S)-3,4,5-triacetyloxy-6-sulfanyloxan-2-yl]methyl acetate
CID 90842487
[(2R,3R,4S,5R)-3,4,5-triacetyloxy-6-sulfanyloxan-2-yl]methyl acetate
CID 11068499

Frequently Asked Questions

What is the IUPAC name of (3,4,5,6-tetraacetyloxy-6-deuteriooxan-2-yl)methyl acetate?
The IUPAC name of (3,4,5,6-tetraacetyloxy-6-deuteriooxan-2-yl)methyl acetate (CID 118797163) is (3,4,5,6-tetraacetyloxy-6-deuteriooxan-2-yl)methyl acetate.
What is the SMILES notation for (3,4,5,6-tetraacetyloxy-6-deuteriooxan-2-yl)methyl acetate?
The canonical SMILES for (3,4,5,6-tetraacetyloxy-6-deuteriooxan-2-yl)methyl acetate is [2H]C1(OC(C)=O)OC(COC(C)=O)C(OC(C)=O)C(OC(C)=O)C1OC(C)=O.
What is the InChIKey of (3,4,5,6-tetraacetyloxy-6-deuteriooxan-2-yl)methyl acetate?
The InChIKey is LPTITAGPBXDDGR-QNLPYAOMSA-N. The full InChI is InChI=1S/C16H22O11/c1-7(17)22-6-12-13(23-8(2)18)14(24-9(3)19)15(25-10(4)20)16(27-12)26-11(5)21/h12-16H,6H2,1-5H3/i16D.
What are the key properties of (3,4,5,6-tetraacetyloxy-6-deuteriooxan-2-yl)methyl acetate?
(3,4,5,6-tetraacetyloxy-6-deuteriooxan-2-yl)methyl acetate has a molecular weight of 391.35 g/mol, XLogP of -0.37, 6 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for (3,4,5,6-tetraacetyloxy-6-deuteriooxan-2-yl)methyl acetate is sourced from PubChem (CID 118797163), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).