2-[(2S,3S,4R,5R,6S)-4,5-diacetyl-2,4,5-trihydroxy-6-(2-hydroxypropanoyl)oxan-3-yl]isoindole-1,3-dione

C20H21NO10 — CID 91507053

IUPAC2-[(2S,3S,4R,5R,6S)-4,5-diacetyl-2,4,5-trihydroxy-6-(2-hydroxypropanoyl)oxan-3-yl]isoindole-1,3-dione
SMILESCC(=O)[C@@]1(O)[C@@H](C(=O)C(C)O)O[C@H](O)[C@@H](N2C(=O)c3ccccc3C2=O)[C@]1(O)C(C)=O
InChIInChI=1S/C20H21NO10/c1-8(22)13(25)15-20(30,10(3)24)19(29,9(2)23)14(18(28)31-15)21-16(26)11-6-4-5-7-12(11)17(21)27/h4-8,14-15,18,22,28-30H,1-3H3/t8?,14-,15-,18+,19-,20-/m1/s1
InChIKeySOFLLKRGTIAKHV-ADBMXMPTSA-N
MW435.39 g/mol
LogP-2.04
Rot. Bonds5

About 2-[(2S,3S,4R,5R,6S)-4,5-diacetyl-2,4,5-trihydroxy-6-(2-hydroxypropanoyl)oxan-3-yl]isoindole-1,3-dione

2-[(2S,3S,4R,5R,6S)-4,5-diacetyl-2,4,5-trihydroxy-6-(2-hydroxypropanoyl)oxan-3-yl]isoindole-1,3-dione (PubChem CID 91507053) has the molecular formula C20H21NO10 and a molecular weight of 435.39 g/mol. Its IUPAC name is 2-[(2S,3S,4R,5R,6S)-4,5-diacetyl-2,4,5-trihydroxy-6-(2-hydroxypropanoyl)oxan-3-yl]isoindole-1,3-dione.

Molecular Properties

Compound Name2-[(2S,3S,4R,5R,6S)-4,5-diacetyl-2,4,5-trihydroxy-6-(2-hydroxypropanoyl)oxan-3-yl]isoindole-1,3-dione
PubChem CID91507053
Molecular FormulaC20H21NO10
Molecular Weight435.39 g/mol
Exact Mass435.12
IUPAC Name2-[(2S,3S,4R,5R,6S)-4,5-diacetyl-2,4,5-trihydroxy-6-(2-hydroxypropanoyl)oxan-3-yl]isoindole-1,3-dione
SMILESCC(=O)[C@@]1(O)[C@@H](C(=O)C(C)O)O[C@H](O)[C@@H](N2C(=O)c3ccccc3C2=O)[C@]1(O)C(C)=O
InChIInChI=1S/C20H21NO10/c1-8(22)13(25)15-20(30,10(3)24)19(29,9(2)23)14(18(28)31-15)21-16(26)11-6-4-5-7-12(11)17(21)27/h4-8,14-15,18,22,28-30H,1-3H3/t8?,14-,15-,18+,19-,20-/m1/s1
InChIKeySOFLLKRGTIAKHV-ADBMXMPTSA-N
XLogP-2.04
TPSA178.74 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.39
LogP ≤ 5-2.04
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[(2S,3S,4R,5R,6S)-4,5-diacetyl-2,4,5-trihydroxy-6-(2-hydroxypropanoyl)oxan-3-yl]isoindole-1,3-dione?
The IUPAC name of 2-[(2S,3S,4R,5R,6S)-4,5-diacetyl-2,4,5-trihydroxy-6-(2-hydroxypropanoyl)oxan-3-yl]isoindole-1,3-dione (CID 91507053) is 2-[(2S,3S,4R,5R,6S)-4,5-diacetyl-2,4,5-trihydroxy-6-(2-hydroxypropanoyl)oxan-3-yl]isoindole-1,3-dione.
What is the SMILES notation for 2-[(2S,3S,4R,5R,6S)-4,5-diacetyl-2,4,5-trihydroxy-6-(2-hydroxypropanoyl)oxan-3-yl]isoindole-1,3-dione?
The canonical SMILES for 2-[(2S,3S,4R,5R,6S)-4,5-diacetyl-2,4,5-trihydroxy-6-(2-hydroxypropanoyl)oxan-3-yl]isoindole-1,3-dione is CC(=O)[C@@]1(O)[C@@H](C(=O)C(C)O)O[C@H](O)[C@@H](N2C(=O)c3ccccc3C2=O)[C@]1(O)C(C)=O.
What is the InChIKey of 2-[(2S,3S,4R,5R,6S)-4,5-diacetyl-2,4,5-trihydroxy-6-(2-hydroxypropanoyl)oxan-3-yl]isoindole-1,3-dione?
The InChIKey is SOFLLKRGTIAKHV-ADBMXMPTSA-N. The full InChI is InChI=1S/C20H21NO10/c1-8(22)13(25)15-20(30,10(3)24)19(29,9(2)23)14(18(28)31-15)21-16(26)11-6-4-5-7-12(11)17(21)27/h4-8,14-15,18,22,28-30H,1-3H3/t8?,14-,15-,18+,19-,20-/m1/s1.
What are the key properties of 2-[(2S,3S,4R,5R,6S)-4,5-diacetyl-2,4,5-trihydroxy-6-(2-hydroxypropanoyl)oxan-3-yl]isoindole-1,3-dione?
2-[(2S,3S,4R,5R,6S)-4,5-diacetyl-2,4,5-trihydroxy-6-(2-hydroxypropanoyl)oxan-3-yl]isoindole-1,3-dione has a molecular weight of 435.39 g/mol, XLogP of -2.04, 5 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2S,3S,4R,5R,6S)-4,5-diacetyl-2,4,5-trihydroxy-6-(2-hydroxypropanoyl)oxan-3-yl]isoindole-1,3-dione is sourced from PubChem (CID 91507053), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).