[(2R,3S)-3-[(4S,5R)-3-acetyl-5-acetyloxy-6-methoxy-2-sulfanylidene-1,3-oxazinan-4-yl]-2,3-diacetyloxypropyl] acetate

C18H25NO11S — CID 10322154

IUPAC[(2R,3S)-3-[(4S,5R)-3-acetyl-5-acetyloxy-6-methoxy-2-sulfanylidene-1,3-oxazinan-4-yl]-2,3-diacetyloxypropyl] acetate
SMILESCOC1OC(=S)N(C(C)=O)[C@@H]([C@H](OC(C)=O)[C@@H](COC(C)=O)OC(C)=O)[C@H]1OC(C)=O
InChIInChI=1S/C18H25NO11S/c1-8(20)19-14(16(29-12(5)24)17(25-6)30-18(19)31)15(28-11(4)23)13(27-10(3)22)7-26-9(2)21/h13-17H,7H2,1-6H3/t13-,14+,15-,16-,17?/m1/s1
InChIKeyOFGSNWINTSKRBD-AKWQBFHWSA-N
MW463.46 g/mol
LogP-0.15
Rot. Bonds8

About [(2R,3S)-3-[(4S,5R)-3-acetyl-5-acetyloxy-6-methoxy-2-sulfanylidene-1,3-oxazinan-4-yl]-2,3-diacetyloxypropyl] acetate

[(2R,3S)-3-[(4S,5R)-3-acetyl-5-acetyloxy-6-methoxy-2-sulfanylidene-1,3-oxazinan-4-yl]-2,3-diacetyloxypropyl] acetate (PubChem CID 10322154) has the molecular formula C18H25NO11S and a molecular weight of 463.46 g/mol. Its IUPAC name is [(2R,3S)-3-[(4S,5R)-3-acetyl-5-acetyloxy-6-methoxy-2-sulfanylidene-1,3-oxazinan-4-yl]-2,3-diacetyloxypropyl] acetate.

Molecular Properties

Compound Name[(2R,3S)-3-[(4S,5R)-3-acetyl-5-acetyloxy-6-methoxy-2-sulfanylidene-1,3-oxazinan-4-yl]-2,3-diacetyloxypropyl] acetate
PubChem CID10322154
Molecular FormulaC18H25NO11S
Molecular Weight463.46 g/mol
Exact Mass463.11
IUPAC Name[(2R,3S)-3-[(4S,5R)-3-acetyl-5-acetyloxy-6-methoxy-2-sulfanylidene-1,3-oxazinan-4-yl]-2,3-diacetyloxypropyl] acetate
SMILESCOC1OC(=S)N(C(C)=O)[C@@H]([C@H](OC(C)=O)[C@@H](COC(C)=O)OC(C)=O)[C@H]1OC(C)=O
InChIInChI=1S/C18H25NO11S/c1-8(20)19-14(16(29-12(5)24)17(25-6)30-18(19)31)15(28-11(4)23)13(27-10(3)22)7-26-9(2)21/h13-17H,7H2,1-6H3/t13-,14+,15-,16-,17?/m1/s1
InChIKeyOFGSNWINTSKRBD-AKWQBFHWSA-N
XLogP-0.15
TPSA143.97 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500463.46
LogP ≤ 5-0.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

Analyze [(2R,3S)-3-[(4S,5R)-3-acetyl-5-acetyloxy-6-methoxy-2-sulfanylidene-1,3-oxazinan-4-yl]-2,3-diacetyloxypropyl] acetate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[(2R,3R,4R,5R)-1-acetyl-3,4,5-triacetyloxypiperidin-2-yl]methyl acetate
CID 53386496
[(2R,3R,4R,5S)-1-acetyl-3,4,5-triacetyloxypiperidin-2-yl]methyl acetate
CID 102178557
1,3,4,6-Tetra-O-acetyl-2-[acetyl(methyl)amino]-2-deoxyhexopyranose
CID 346165
Acetic acid 3-acetoxy-2-acetoxymethyl-5-(acetyl-methyl-amino)-6-methoxy-tetrahydro-pyran-4-yl ester
CID 539114
Acetic acid 2-acetoxymethyl-5-(acetyl-methyl-amino)-3,6-dimethoxy-tetrahydro-pyran-4-yl ester
CID 575302
Acetic acid 3-acetoxy-5-(acetyl-methyl-amino)-6-methoxy-2-methoxymethyl-tetrahydro-pyran-4-yl ester
CID 575430
Methyl 4,6-di-O-acetyl-2-deoxy-3-O-methyl-2-(N-methylacetamido)-alpha-D-glucopyranoside
CID 22214866
[(2R,3S,4R,5R,6S)-3,4,6-triacetyloxy-5-(diacetylamino)oxan-2-yl]methyl acetate
CID 11327907
[(2R,3S,4R,5R)-3,4,6-triacetyloxy-5-(diacetylamino)oxan-2-yl]methyl acetate
CID 91178563
Pentaacetyl-N-methyl-alpha-L-glucosamine
CID 90479185
Methyl 4,6-di-O-acetyl-2-[acetyl(methyl)amino]-2-deoxy-3-O-methylhexopyranoside
CID 560206
Methyl 3,4,6-tri-O-acetyl-2-deoxy-2-(N-methylacetamido)-alpha-d-glucopyranoside
CID 22212982

Frequently Asked Questions

What is the IUPAC name of [(2R,3S)-3-[(4S,5R)-3-acetyl-5-acetyloxy-6-methoxy-2-sulfanylidene-1,3-oxazinan-4-yl]-2,3-diacetyloxypropyl] acetate?
The IUPAC name of [(2R,3S)-3-[(4S,5R)-3-acetyl-5-acetyloxy-6-methoxy-2-sulfanylidene-1,3-oxazinan-4-yl]-2,3-diacetyloxypropyl] acetate (CID 10322154) is [(2R,3S)-3-[(4S,5R)-3-acetyl-5-acetyloxy-6-methoxy-2-sulfanylidene-1,3-oxazinan-4-yl]-2,3-diacetyloxypropyl] acetate.
What is the SMILES notation for [(2R,3S)-3-[(4S,5R)-3-acetyl-5-acetyloxy-6-methoxy-2-sulfanylidene-1,3-oxazinan-4-yl]-2,3-diacetyloxypropyl] acetate?
The canonical SMILES for [(2R,3S)-3-[(4S,5R)-3-acetyl-5-acetyloxy-6-methoxy-2-sulfanylidene-1,3-oxazinan-4-yl]-2,3-diacetyloxypropyl] acetate is COC1OC(=S)N(C(C)=O)[C@@H]([C@H](OC(C)=O)[C@@H](COC(C)=O)OC(C)=O)[C@H]1OC(C)=O.
What is the InChIKey of [(2R,3S)-3-[(4S,5R)-3-acetyl-5-acetyloxy-6-methoxy-2-sulfanylidene-1,3-oxazinan-4-yl]-2,3-diacetyloxypropyl] acetate?
The InChIKey is OFGSNWINTSKRBD-AKWQBFHWSA-N. The full InChI is InChI=1S/C18H25NO11S/c1-8(20)19-14(16(29-12(5)24)17(25-6)30-18(19)31)15(28-11(4)23)13(27-10(3)22)7-26-9(2)21/h13-17H,7H2,1-6H3/t13-,14+,15-,16-,17?/m1/s1.
What are the key properties of [(2R,3S)-3-[(4S,5R)-3-acetyl-5-acetyloxy-6-methoxy-2-sulfanylidene-1,3-oxazinan-4-yl]-2,3-diacetyloxypropyl] acetate?
[(2R,3S)-3-[(4S,5R)-3-acetyl-5-acetyloxy-6-methoxy-2-sulfanylidene-1,3-oxazinan-4-yl]-2,3-diacetyloxypropyl] acetate has a molecular weight of 463.46 g/mol, XLogP of -0.15, 8 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3S)-3-[(4S,5R)-3-acetyl-5-acetyloxy-6-methoxy-2-sulfanylidene-1,3-oxazinan-4-yl]-2,3-diacetyloxypropyl] acetate is sourced from PubChem (CID 10322154), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).