[(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-[(3S)-3-hydroxy-2,5-dioxopyrrolidin-1-yl]oxan-2-yl]methyl acetate

C18H23NO12 — CID 11305357

IUPAC[(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-[(3S)-3-hydroxy-2,5-dioxopyrrolidin-1-yl]oxan-2-yl]methyl acetate
SMILESCC(=O)OC[C@H]1O[C@@H](N2C(=O)C[C@H](O)C2=O)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O
InChIInChI=1S/C18H23NO12/c1-7(20)27-6-12-14(28-8(2)21)15(29-9(3)22)16(30-10(4)23)18(31-12)19-13(25)5-11(24)17(19)26/h11-12,14-16,18,24H,5-6H2,1-4H3/t11-,12+,14+,15-,16+,18+/m0/s1
InChIKeyJUCPCXWTYJQUMY-JRYUUTJWSA-N
MW445.38 g/mol
LogP-1.81
Rot. Bonds6

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

[(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-[(3S)-3-hydroxy-2,5-dioxopyrrolidin-1-yl]oxan-2-yl]methyl acetate (PubChem CID 11305357) has the molecular formula C18H23NO12 and a molecular weight of 445.38 g/mol. Its IUPAC name is [(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-[(3S)-3-hydroxy-2,5-dioxopyrrolidin-1-yl]oxan-2-yl]methyl acetate.

Molecular Properties

Compound Name[(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-[(3S)-3-hydroxy-2,5-dioxopyrrolidin-1-yl]oxan-2-yl]methyl acetate
PubChem CID11305357
Molecular FormulaC18H23NO12
Molecular Weight445.38 g/mol
Exact Mass445.12
IUPAC Name[(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-[(3S)-3-hydroxy-2,5-dioxopyrrolidin-1-yl]oxan-2-yl]methyl acetate
SMILESCC(=O)OC[C@H]1O[C@@H](N2C(=O)C[C@H](O)C2=O)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O
InChIInChI=1S/C18H23NO12/c1-7(20)27-6-12-14(28-8(2)21)15(29-9(3)22)16(30-10(4)23)18(31-12)19-13(25)5-11(24)17(19)26/h11-12,14-16,18,24H,5-6H2,1-4H3/t11-,12+,14+,15-,16+,18+/m0/s1
InChIKeyJUCPCXWTYJQUMY-JRYUUTJWSA-N
XLogP-1.81
TPSA172.04 Ų
H-Bond Donors1
H-Bond Acceptors12
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500445.38
LogP ≤ 5-1.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-[(3S)-3-hydroxy-2,5-dioxopyrrolidin-1-yl]oxan-2-yl]methyl acetate?
The IUPAC name of [(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-[(3S)-3-hydroxy-2,5-dioxopyrrolidin-1-yl]oxan-2-yl]methyl acetate (CID 11305357) is [(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-[(3S)-3-hydroxy-2,5-dioxopyrrolidin-1-yl]oxan-2-yl]methyl acetate.
What is the SMILES notation for [(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-[(3S)-3-hydroxy-2,5-dioxopyrrolidin-1-yl]oxan-2-yl]methyl acetate?
The canonical SMILES for [(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-[(3S)-3-hydroxy-2,5-dioxopyrrolidin-1-yl]oxan-2-yl]methyl acetate is CC(=O)OC[C@H]1O[C@@H](N2C(=O)C[C@H](O)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-[(3S)-3-hydroxy-2,5-dioxopyrrolidin-1-yl]oxan-2-yl]methyl acetate?
The InChIKey is JUCPCXWTYJQUMY-JRYUUTJWSA-N. The full InChI is InChI=1S/C18H23NO12/c1-7(20)27-6-12-14(28-8(2)21)15(29-9(3)22)16(30-10(4)23)18(31-12)19-13(25)5-11(24)17(19)26/h11-12,14-16,18,24H,5-6H2,1-4H3/t11-,12+,14+,15-,16+,18+/m0/s1.
What are the key properties of [(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-[(3S)-3-hydroxy-2,5-dioxopyrrolidin-1-yl]oxan-2-yl]methyl acetate?
[(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-[(3S)-3-hydroxy-2,5-dioxopyrrolidin-1-yl]oxan-2-yl]methyl acetate has a molecular weight of 445.38 g/mol, XLogP of -1.81, 6 rotatable bonds, 1 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-[(3S)-3-hydroxy-2,5-dioxopyrrolidin-1-yl]oxan-2-yl]methyl acetate is sourced from PubChem (CID 11305357), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).