[(2R)-2-[(1R,5S,7S,8R)-2-acetyl-8-acetyloxy-4-phenyl-3-sulfanylidene-6-oxa-2,4-diazabicyclo[3.2.1]octan-7-yl]-2-acetyloxyethyl] acetate

C21H24N2O8S — CID 25085912

IUPAC[(2R)-2-[(1R,5S,7S,8R)-2-acetyl-8-acetyloxy-4-phenyl-3-sulfanylidene-6-oxa-2,4-diazabicyclo[3.2.1]octan-7-yl]-2-acetyloxyethyl] acetate
SMILESCC(=O)OC[C@@H](OC(C)=O)[C@H]1O[C@H]2[C@H](OC(C)=O)[C@@H]1N(C(C)=O)C(=S)N2c1ccccc1
InChIInChI=1S/C21H24N2O8S/c1-11(24)22-17-18(16(29-13(3)26)10-28-12(2)25)31-20(19(17)30-14(4)27)23(21(22)32)15-8-6-5-7-9-15/h5-9,16-20H,10H2,1-4H3/t16-,17-,18-,19-,20+/m1/s1
InChIKeyKESAKCWWHJWYCB-WAPOTWQKSA-N
MW464.50 g/mol
LogP1.16
Rot. Bonds6

About [(2R)-2-[(1R,5S,7S,8R)-2-acetyl-8-acetyloxy-4-phenyl-3-sulfanylidene-6-oxa-2,4-diazabicyclo[3.2.1]octan-7-yl]-2-acetyloxyethyl] acetate

[(2R)-2-[(1R,5S,7S,8R)-2-acetyl-8-acetyloxy-4-phenyl-3-sulfanylidene-6-oxa-2,4-diazabicyclo[3.2.1]octan-7-yl]-2-acetyloxyethyl] acetate (PubChem CID 25085912) has the molecular formula C21H24N2O8S and a molecular weight of 464.50 g/mol. Its IUPAC name is [(2R)-2-[(1R,5S,7S,8R)-2-acetyl-8-acetyloxy-4-phenyl-3-sulfanylidene-6-oxa-2,4-diazabicyclo[3.2.1]octan-7-yl]-2-acetyloxyethyl] acetate.

Molecular Properties

Compound Name[(2R)-2-[(1R,5S,7S,8R)-2-acetyl-8-acetyloxy-4-phenyl-3-sulfanylidene-6-oxa-2,4-diazabicyclo[3.2.1]octan-7-yl]-2-acetyloxyethyl] acetate
PubChem CID25085912
Molecular FormulaC21H24N2O8S
Molecular Weight464.50 g/mol
Exact Mass464.13
IUPAC Name[(2R)-2-[(1R,5S,7S,8R)-2-acetyl-8-acetyloxy-4-phenyl-3-sulfanylidene-6-oxa-2,4-diazabicyclo[3.2.1]octan-7-yl]-2-acetyloxyethyl] acetate
SMILESCC(=O)OC[C@@H](OC(C)=O)[C@H]1O[C@H]2[C@H](OC(C)=O)[C@@H]1N(C(C)=O)C(=S)N2c1ccccc1
InChIInChI=1S/C21H24N2O8S/c1-11(24)22-17-18(16(29-13(3)26)10-28-12(2)25)31-20(19(17)30-14(4)27)23(21(22)32)15-8-6-5-7-9-15/h5-9,16-20H,10H2,1-4H3/t16-,17-,18-,19-,20+/m1/s1
InChIKeyKESAKCWWHJWYCB-WAPOTWQKSA-N
XLogP1.16
TPSA111.68 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.50
LogP ≤ 51.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze [(2R)-2-[(1R,5S,7S,8R)-2-acetyl-8-acetyloxy-4-phenyl-3-sulfanylidene-6-oxa-2,4-diazabicyclo[3.2.1]octan-7-yl]-2-acetyloxyethyl] acetate with MolForge

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Related Compounds

[(2R)-2-[(3aS,5S,6R,6aR)-6-acetyloxy-1-[(E)-N-[bis(morpholine-4-carbonyl)amino]-C-phenylcarbonimidoyl]-3-(4-methoxyphenyl)-2-sulfanylidene-3a,5,6,6a-tetrahydrofuro[2,3-d]imidazol-5-yl]-2-acetyloxyethyl] acetate
CID 101494040
[(2R)-2-[(3aS,5S,6R,6aR)-6-acetyloxy-1-[(E)-N-[bis(morpholine-4-carbonyl)amino]-C-phenylcarbonimidoyl]-3-(4-nitrophenyl)-2-sulfanylidene-3a,5,6,6a-tetrahydrofuro[2,3-d]imidazol-5-yl]-2-acetyloxyethyl] acetate
CID 101494043
[(2S)-2-[(2R,3aR,5R,6S,6aR)-6-acetyloxy-2-phenyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-2-acetyloxyethyl] acetate
CID 39355399
[(2R)-2-acetyloxy-2-[(2S,3S,4R,5S)-3,4-diacetyloxy-5-phenylmethoxyoxolan-2-yl]ethyl] acetate
CID 23240591
[2-acetyloxy-2-(3,4-diacetyloxy-5-phenylmethoxyoxolan-2-yl)ethyl] acetate
CID 560999
[(2R)-2-acetyloxy-2-[(2R,3R,4S,6S)-3-acetyloxy-9-cyano-12-oxo-7,11-diphenyl-5-oxa-1,7-diazatricyclo[6.4.0.02,6]dodeca-8,10-dien-4-yl]ethyl] acetate
CID 10582683
[(2R)-2-acetyloxy-2-[(2R,3S,4S,5R)-3,4-diacetyloxy-5-phenylsulfanyloxolan-2-yl]ethyl] acetate
CID 10741767
[(4R,5R)-5-[(1R)-1,2-diacetyloxyethyl]-2-phenyl-1,3-dioxolan-4-yl]methyl acetate
CID 23250979
[(2R)-2-acetyloxy-2-[(2R,3S,4R,5S)-3,4-diacetyloxy-5-fluorooxolan-2-yl]ethyl] acetate
CID 23235835
[2-acetyloxy-2-(3,4-diacetyloxy-5-hydroxyoxolan-2-yl)ethyl] acetate
CID 85216119
[(2R)-2-acetyloxy-2-[(2S,3S,4R)-3,4,5-triacetyloxyoxolan-2-yl]ethyl] acetate
CID 11954776
[(2R)-2-acetyloxy-2-[(2S,3S,4R)-3,4-diacetyloxy-5-methoxyoxolan-2-yl]ethyl] acetate
CID 22212978

Frequently Asked Questions

What is the IUPAC name of [(2R)-2-[(1R,5S,7S,8R)-2-acetyl-8-acetyloxy-4-phenyl-3-sulfanylidene-6-oxa-2,4-diazabicyclo[3.2.1]octan-7-yl]-2-acetyloxyethyl] acetate?
The IUPAC name of [(2R)-2-[(1R,5S,7S,8R)-2-acetyl-8-acetyloxy-4-phenyl-3-sulfanylidene-6-oxa-2,4-diazabicyclo[3.2.1]octan-7-yl]-2-acetyloxyethyl] acetate (CID 25085912) is [(2R)-2-[(1R,5S,7S,8R)-2-acetyl-8-acetyloxy-4-phenyl-3-sulfanylidene-6-oxa-2,4-diazabicyclo[3.2.1]octan-7-yl]-2-acetyloxyethyl] acetate.
What is the SMILES notation for [(2R)-2-[(1R,5S,7S,8R)-2-acetyl-8-acetyloxy-4-phenyl-3-sulfanylidene-6-oxa-2,4-diazabicyclo[3.2.1]octan-7-yl]-2-acetyloxyethyl] acetate?
The canonical SMILES for [(2R)-2-[(1R,5S,7S,8R)-2-acetyl-8-acetyloxy-4-phenyl-3-sulfanylidene-6-oxa-2,4-diazabicyclo[3.2.1]octan-7-yl]-2-acetyloxyethyl] acetate is CC(=O)OC[C@@H](OC(C)=O)[C@H]1O[C@H]2[C@H](OC(C)=O)[C@@H]1N(C(C)=O)C(=S)N2c1ccccc1.
What is the InChIKey of [(2R)-2-[(1R,5S,7S,8R)-2-acetyl-8-acetyloxy-4-phenyl-3-sulfanylidene-6-oxa-2,4-diazabicyclo[3.2.1]octan-7-yl]-2-acetyloxyethyl] acetate?
The InChIKey is KESAKCWWHJWYCB-WAPOTWQKSA-N. The full InChI is InChI=1S/C21H24N2O8S/c1-11(24)22-17-18(16(29-13(3)26)10-28-12(2)25)31-20(19(17)30-14(4)27)23(21(22)32)15-8-6-5-7-9-15/h5-9,16-20H,10H2,1-4H3/t16-,17-,18-,19-,20+/m1/s1.
What are the key properties of [(2R)-2-[(1R,5S,7S,8R)-2-acetyl-8-acetyloxy-4-phenyl-3-sulfanylidene-6-oxa-2,4-diazabicyclo[3.2.1]octan-7-yl]-2-acetyloxyethyl] acetate?
[(2R)-2-[(1R,5S,7S,8R)-2-acetyl-8-acetyloxy-4-phenyl-3-sulfanylidene-6-oxa-2,4-diazabicyclo[3.2.1]octan-7-yl]-2-acetyloxyethyl] acetate has a molecular weight of 464.50 g/mol, XLogP of 1.16, 6 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-2-[(1R,5S,7S,8R)-2-acetyl-8-acetyloxy-4-phenyl-3-sulfanylidene-6-oxa-2,4-diazabicyclo[3.2.1]octan-7-yl]-2-acetyloxyethyl] acetate is sourced from PubChem (CID 25085912), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).