[(2R,3S,4R,5R,6R)-3,4-diacetyloxy-5-(1,3-dioxoisoindol-2-yl)-6-prop-2-enoxyoxan-2-yl]methyl acetate

C23H25NO10 — CID 11374928

IUPAC[(2R,3S,4R,5R,6R)-3,4-diacetyloxy-5-(1,3-dioxoisoindol-2-yl)-6-prop-2-enoxyoxan-2-yl]methyl acetate
SMILESC=CCO[C@@H]1O[C@H](COC(C)=O)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@H]1N1C(=O)c2ccccc2C1=O
InChIInChI=1S/C23H25NO10/c1-5-10-30-23-18(24-21(28)15-8-6-7-9-16(15)22(24)29)20(33-14(4)27)19(32-13(3)26)17(34-23)11-31-12(2)25/h5-9,17-20,23H,1,10-11H2,2-4H3/t17-,18-,19-,20-,23-/m1/s1
InChIKeyVSYNWSAPHQIYLY-MTSAVCEVSA-N
MW475.45 g/mol
LogP1.01
Rot. Bonds8

About [(2R,3S,4R,5R,6R)-3,4-diacetyloxy-5-(1,3-dioxoisoindol-2-yl)-6-prop-2-enoxyoxan-2-yl]methyl acetate

[(2R,3S,4R,5R,6R)-3,4-diacetyloxy-5-(1,3-dioxoisoindol-2-yl)-6-prop-2-enoxyoxan-2-yl]methyl acetate (PubChem CID 11374928) has the molecular formula C23H25NO10 and a molecular weight of 475.45 g/mol. Its IUPAC name is [(2R,3S,4R,5R,6R)-3,4-diacetyloxy-5-(1,3-dioxoisoindol-2-yl)-6-prop-2-enoxyoxan-2-yl]methyl acetate.

Molecular Properties

Compound Name[(2R,3S,4R,5R,6R)-3,4-diacetyloxy-5-(1,3-dioxoisoindol-2-yl)-6-prop-2-enoxyoxan-2-yl]methyl acetate
PubChem CID11374928
Molecular FormulaC23H25NO10
Molecular Weight475.45 g/mol
Exact Mass475.15
IUPAC Name[(2R,3S,4R,5R,6R)-3,4-diacetyloxy-5-(1,3-dioxoisoindol-2-yl)-6-prop-2-enoxyoxan-2-yl]methyl acetate
SMILESC=CCO[C@@H]1O[C@H](COC(C)=O)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@H]1N1C(=O)c2ccccc2C1=O
InChIInChI=1S/C23H25NO10/c1-5-10-30-23-18(24-21(28)15-8-6-7-9-16(15)22(24)29)20(33-14(4)27)19(32-13(3)26)17(34-23)11-31-12(2)25/h5-9,17-20,23H,1,10-11H2,2-4H3/t17-,18-,19-,20-,23-/m1/s1
InChIKeyVSYNWSAPHQIYLY-MTSAVCEVSA-N
XLogP1.01
TPSA134.74 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500475.45
LogP ≤ 51.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [(2R,3S,4R,5R,6R)-3,4-diacetyloxy-5-(1,3-dioxoisoindol-2-yl)-6-prop-2-enoxyoxan-2-yl]methyl acetate?
The IUPAC name of [(2R,3S,4R,5R,6R)-3,4-diacetyloxy-5-(1,3-dioxoisoindol-2-yl)-6-prop-2-enoxyoxan-2-yl]methyl acetate (CID 11374928) is [(2R,3S,4R,5R,6R)-3,4-diacetyloxy-5-(1,3-dioxoisoindol-2-yl)-6-prop-2-enoxyoxan-2-yl]methyl acetate.
What is the SMILES notation for [(2R,3S,4R,5R,6R)-3,4-diacetyloxy-5-(1,3-dioxoisoindol-2-yl)-6-prop-2-enoxyoxan-2-yl]methyl acetate?
The canonical SMILES for [(2R,3S,4R,5R,6R)-3,4-diacetyloxy-5-(1,3-dioxoisoindol-2-yl)-6-prop-2-enoxyoxan-2-yl]methyl acetate is C=CCO[C@@H]1O[C@H](COC(C)=O)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@H]1N1C(=O)c2ccccc2C1=O.
What is the InChIKey of [(2R,3S,4R,5R,6R)-3,4-diacetyloxy-5-(1,3-dioxoisoindol-2-yl)-6-prop-2-enoxyoxan-2-yl]methyl acetate?
The InChIKey is VSYNWSAPHQIYLY-MTSAVCEVSA-N. The full InChI is InChI=1S/C23H25NO10/c1-5-10-30-23-18(24-21(28)15-8-6-7-9-16(15)22(24)29)20(33-14(4)27)19(32-13(3)26)17(34-23)11-31-12(2)25/h5-9,17-20,23H,1,10-11H2,2-4H3/t17-,18-,19-,20-,23-/m1/s1.
What are the key properties of [(2R,3S,4R,5R,6R)-3,4-diacetyloxy-5-(1,3-dioxoisoindol-2-yl)-6-prop-2-enoxyoxan-2-yl]methyl acetate?
[(2R,3S,4R,5R,6R)-3,4-diacetyloxy-5-(1,3-dioxoisoindol-2-yl)-6-prop-2-enoxyoxan-2-yl]methyl acetate has a molecular weight of 475.45 g/mol, XLogP of 1.01, 8 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3S,4R,5R,6R)-3,4-diacetyloxy-5-(1,3-dioxoisoindol-2-yl)-6-prop-2-enoxyoxan-2-yl]methyl acetate is sourced from PubChem (CID 11374928), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).