[(2R)-2-acetyloxy-2-[(5S,7R,8R,9R)-7,8-diacetyloxy-3-(2-chloroethyl)-2,4-dioxo-1,10-dioxa-3-azaspiro[4.5]decan-9-yl]ethyl] acetate

C19H24ClNO12 — CID 11656168

IUPAC[(2R)-2-acetyloxy-2-[(5S,7R,8R,9R)-7,8-diacetyloxy-3-(2-chloroethyl)-2,4-dioxo-1,10-dioxa-3-azaspiro[4.5]decan-9-yl]ethyl] acetate
SMILESCC(=O)OC[C@@H](OC(C)=O)[C@H]1O[C@@]2(C[C@@H](OC(C)=O)[C@H]1OC(C)=O)OC(=O)N(CCCl)C2=O
InChIInChI=1S/C19H24ClNO12/c1-9(22)28-8-14(30-11(3)24)16-15(31-12(4)25)13(29-10(2)23)7-19(32-16)17(26)21(6-5-20)18(27)33-19/h13-16H,5-8H2,1-4H3/t13-,14-,15-,16-,19+/m1/s1
InChIKeyGJEDAVCJYOGWFD-HLTONANMSA-N
MW493.85 g/mol
LogP0.05
Rot. Bonds8

About [(2R)-2-acetyloxy-2-[(5S,7R,8R,9R)-7,8-diacetyloxy-3-(2-chloroethyl)-2,4-dioxo-1,10-dioxa-3-azaspiro[4.5]decan-9-yl]ethyl] acetate

[(2R)-2-acetyloxy-2-[(5S,7R,8R,9R)-7,8-diacetyloxy-3-(2-chloroethyl)-2,4-dioxo-1,10-dioxa-3-azaspiro[4.5]decan-9-yl]ethyl] acetate (PubChem CID 11656168) has the molecular formula C19H24ClNO12 and a molecular weight of 493.85 g/mol. Its IUPAC name is [(2R)-2-acetyloxy-2-[(5S,7R,8R,9R)-7,8-diacetyloxy-3-(2-chloroethyl)-2,4-dioxo-1,10-dioxa-3-azaspiro[4.5]decan-9-yl]ethyl] acetate.

Molecular Properties

Compound Name[(2R)-2-acetyloxy-2-[(5S,7R,8R,9R)-7,8-diacetyloxy-3-(2-chloroethyl)-2,4-dioxo-1,10-dioxa-3-azaspiro[4.5]decan-9-yl]ethyl] acetate
PubChem CID11656168
Molecular FormulaC19H24ClNO12
Molecular Weight493.85 g/mol
Exact Mass493.10
IUPAC Name[(2R)-2-acetyloxy-2-[(5S,7R,8R,9R)-7,8-diacetyloxy-3-(2-chloroethyl)-2,4-dioxo-1,10-dioxa-3-azaspiro[4.5]decan-9-yl]ethyl] acetate
SMILESCC(=O)OC[C@@H](OC(C)=O)[C@H]1O[C@@]2(C[C@@H](OC(C)=O)[C@H]1OC(C)=O)OC(=O)N(CCCl)C2=O
InChIInChI=1S/C19H24ClNO12/c1-9(22)28-8-14(30-11(3)24)16-15(31-12(4)25)13(29-10(2)23)7-19(32-16)17(26)21(6-5-20)18(27)33-19/h13-16H,5-8H2,1-4H3/t13-,14-,15-,16-,19+/m1/s1
InChIKeyGJEDAVCJYOGWFD-HLTONANMSA-N
XLogP0.05
TPSA161.04 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500493.85
LogP ≤ 50.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [(2R)-2-acetyloxy-2-[(5S,7R,8R,9R)-7,8-diacetyloxy-3-(2-chloroethyl)-2,4-dioxo-1,10-dioxa-3-azaspiro[4.5]decan-9-yl]ethyl] acetate?
The IUPAC name of [(2R)-2-acetyloxy-2-[(5S,7R,8R,9R)-7,8-diacetyloxy-3-(2-chloroethyl)-2,4-dioxo-1,10-dioxa-3-azaspiro[4.5]decan-9-yl]ethyl] acetate (CID 11656168) is [(2R)-2-acetyloxy-2-[(5S,7R,8R,9R)-7,8-diacetyloxy-3-(2-chloroethyl)-2,4-dioxo-1,10-dioxa-3-azaspiro[4.5]decan-9-yl]ethyl] acetate.
What is the SMILES notation for [(2R)-2-acetyloxy-2-[(5S,7R,8R,9R)-7,8-diacetyloxy-3-(2-chloroethyl)-2,4-dioxo-1,10-dioxa-3-azaspiro[4.5]decan-9-yl]ethyl] acetate?
The canonical SMILES for [(2R)-2-acetyloxy-2-[(5S,7R,8R,9R)-7,8-diacetyloxy-3-(2-chloroethyl)-2,4-dioxo-1,10-dioxa-3-azaspiro[4.5]decan-9-yl]ethyl] acetate is CC(=O)OC[C@@H](OC(C)=O)[C@H]1O[C@@]2(C[C@@H](OC(C)=O)[C@H]1OC(C)=O)OC(=O)N(CCCl)C2=O.
What is the InChIKey of [(2R)-2-acetyloxy-2-[(5S,7R,8R,9R)-7,8-diacetyloxy-3-(2-chloroethyl)-2,4-dioxo-1,10-dioxa-3-azaspiro[4.5]decan-9-yl]ethyl] acetate?
The InChIKey is GJEDAVCJYOGWFD-HLTONANMSA-N. The full InChI is InChI=1S/C19H24ClNO12/c1-9(22)28-8-14(30-11(3)24)16-15(31-12(4)25)13(29-10(2)23)7-19(32-16)17(26)21(6-5-20)18(27)33-19/h13-16H,5-8H2,1-4H3/t13-,14-,15-,16-,19+/m1/s1.
What are the key properties of [(2R)-2-acetyloxy-2-[(5S,7R,8R,9R)-7,8-diacetyloxy-3-(2-chloroethyl)-2,4-dioxo-1,10-dioxa-3-azaspiro[4.5]decan-9-yl]ethyl] acetate?
[(2R)-2-acetyloxy-2-[(5S,7R,8R,9R)-7,8-diacetyloxy-3-(2-chloroethyl)-2,4-dioxo-1,10-dioxa-3-azaspiro[4.5]decan-9-yl]ethyl] acetate has a molecular weight of 493.85 g/mol, XLogP of 0.05, 8 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-2-acetyloxy-2-[(5S,7R,8R,9R)-7,8-diacetyloxy-3-(2-chloroethyl)-2,4-dioxo-1,10-dioxa-3-azaspiro[4.5]decan-9-yl]ethyl] acetate is sourced from PubChem (CID 11656168), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).