[(2S,3R,4S)-3-acetyloxy-6-(1,3-dioxoisoindol-2-yl)oxy-2-methyloxan-4-yl] acetate

C18H19NO8 — CID 170261454

IUPAC[(2S,3R,4S)-3-acetyloxy-6-(1,3-dioxoisoindol-2-yl)oxy-2-methyloxan-4-yl] acetate
SMILESCC(=O)O[C@@H]1[C@H](C)OC(ON2C(=O)c3ccccc3C2=O)C[C@@H]1OC(C)=O
InChIInChI=1S/C18H19NO8/c1-9-16(26-11(3)21)14(25-10(2)20)8-15(24-9)27-19-17(22)12-6-4-5-7-13(12)18(19)23/h4-7,9,14-16H,8H2,1-3H3/t9-,14-,15?,16+/m0/s1
InChIKeyHJQCRVKXRYDQCR-KWWYPOAGSA-N
MW377.35 g/mol
LogP1.21
Rot. Bonds4

About [(2S,3R,4S)-3-acetyloxy-6-(1,3-dioxoisoindol-2-yl)oxy-2-methyloxan-4-yl] acetate

[(2S,3R,4S)-3-acetyloxy-6-(1,3-dioxoisoindol-2-yl)oxy-2-methyloxan-4-yl] acetate (PubChem CID 170261454) has the molecular formula C18H19NO8 and a molecular weight of 377.35 g/mol. Its IUPAC name is [(2S,3R,4S)-3-acetyloxy-6-(1,3-dioxoisoindol-2-yl)oxy-2-methyloxan-4-yl] acetate.

Molecular Properties

Compound Name[(2S,3R,4S)-3-acetyloxy-6-(1,3-dioxoisoindol-2-yl)oxy-2-methyloxan-4-yl] acetate
PubChem CID170261454
Molecular FormulaC18H19NO8
Molecular Weight377.35 g/mol
Exact Mass377.11
IUPAC Name[(2S,3R,4S)-3-acetyloxy-6-(1,3-dioxoisoindol-2-yl)oxy-2-methyloxan-4-yl] acetate
SMILESCC(=O)O[C@@H]1[C@H](C)OC(ON2C(=O)c3ccccc3C2=O)C[C@@H]1OC(C)=O
InChIInChI=1S/C18H19NO8/c1-9-16(26-11(3)21)14(25-10(2)20)8-15(24-9)27-19-17(22)12-6-4-5-7-13(12)18(19)23/h4-7,9,14-16H,8H2,1-3H3/t9-,14-,15?,16+/m0/s1
InChIKeyHJQCRVKXRYDQCR-KWWYPOAGSA-N
XLogP1.21
TPSA108.44 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.35
LogP ≤ 51.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

CID 2728904
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CID 6636300
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CID 138969217
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CID 138969221
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CID 2141754
CID 2141754
CID 677334
CID 677334
CID 677335
CID 677335
CID 4553153
CID 4553153
CID 13577112
CID 13577112
CID 13577113
CID 13577113
CID 76323431
CID 76323431
CID 162341531
CID 162341531

Frequently Asked Questions

What is the IUPAC name of [(2S,3R,4S)-3-acetyloxy-6-(1,3-dioxoisoindol-2-yl)oxy-2-methyloxan-4-yl] acetate?
The IUPAC name of [(2S,3R,4S)-3-acetyloxy-6-(1,3-dioxoisoindol-2-yl)oxy-2-methyloxan-4-yl] acetate (CID 170261454) is [(2S,3R,4S)-3-acetyloxy-6-(1,3-dioxoisoindol-2-yl)oxy-2-methyloxan-4-yl] acetate.
What is the SMILES notation for [(2S,3R,4S)-3-acetyloxy-6-(1,3-dioxoisoindol-2-yl)oxy-2-methyloxan-4-yl] acetate?
The canonical SMILES for [(2S,3R,4S)-3-acetyloxy-6-(1,3-dioxoisoindol-2-yl)oxy-2-methyloxan-4-yl] acetate is CC(=O)O[C@@H]1[C@H](C)OC(ON2C(=O)c3ccccc3C2=O)C[C@@H]1OC(C)=O.
What is the InChIKey of [(2S,3R,4S)-3-acetyloxy-6-(1,3-dioxoisoindol-2-yl)oxy-2-methyloxan-4-yl] acetate?
The InChIKey is HJQCRVKXRYDQCR-KWWYPOAGSA-N. The full InChI is InChI=1S/C18H19NO8/c1-9-16(26-11(3)21)14(25-10(2)20)8-15(24-9)27-19-17(22)12-6-4-5-7-13(12)18(19)23/h4-7,9,14-16H,8H2,1-3H3/t9-,14-,15?,16+/m0/s1.
What are the key properties of [(2S,3R,4S)-3-acetyloxy-6-(1,3-dioxoisoindol-2-yl)oxy-2-methyloxan-4-yl] acetate?
[(2S,3R,4S)-3-acetyloxy-6-(1,3-dioxoisoindol-2-yl)oxy-2-methyloxan-4-yl] acetate has a molecular weight of 377.35 g/mol, XLogP of 1.21, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,3R,4S)-3-acetyloxy-6-(1,3-dioxoisoindol-2-yl)oxy-2-methyloxan-4-yl] acetate is sourced from PubChem (CID 170261454), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).