[(2R,3R)-3-(3-acetamido-4-acetyloxy-3,4-dihydro-2H-thiopyran-2-yl)-2,3-diacetyloxypropyl] acetate

C18H25NO9S — CID 154711313

IUPAC[(2R,3R)-3-(3-acetamido-4-acetyloxy-3,4-dihydro-2H-thiopyran-2-yl)-2,3-diacetyloxypropyl] acetate
SMILESCC(=O)NC1C(OC(C)=O)C=CSC1[C@H](OC(C)=O)[C@@H](COC(C)=O)OC(C)=O
InChIInChI=1S/C18H25NO9S/c1-9(20)19-16-14(26-11(3)22)6-7-29-18(16)17(28-13(5)24)15(27-12(4)23)8-25-10(2)21/h6-7,14-18H,8H2,1-5H3,(H,19,20)/t14?,15-,16?,17-,18?/m1/s1
InChIKeyWCITZERDUVNKBZ-PASYZDRLSA-N
MW431.46 g/mol
LogP0.48
Rot. Bonds8

About [(2R,3R)-3-(3-acetamido-4-acetyloxy-3,4-dihydro-2H-thiopyran-2-yl)-2,3-diacetyloxypropyl] acetate

[(2R,3R)-3-(3-acetamido-4-acetyloxy-3,4-dihydro-2H-thiopyran-2-yl)-2,3-diacetyloxypropyl] acetate (PubChem CID 154711313) has the molecular formula C18H25NO9S and a molecular weight of 431.46 g/mol. Its IUPAC name is [(2R,3R)-3-(3-acetamido-4-acetyloxy-3,4-dihydro-2H-thiopyran-2-yl)-2,3-diacetyloxypropyl] acetate.

Molecular Properties

Compound Name[(2R,3R)-3-(3-acetamido-4-acetyloxy-3,4-dihydro-2H-thiopyran-2-yl)-2,3-diacetyloxypropyl] acetate
PubChem CID154711313
Molecular FormulaC18H25NO9S
Molecular Weight431.46 g/mol
Exact Mass431.13
IUPAC Name[(2R,3R)-3-(3-acetamido-4-acetyloxy-3,4-dihydro-2H-thiopyran-2-yl)-2,3-diacetyloxypropyl] acetate
SMILESCC(=O)NC1C(OC(C)=O)C=CSC1[C@H](OC(C)=O)[C@@H](COC(C)=O)OC(C)=O
InChIInChI=1S/C18H25NO9S/c1-9(20)19-16-14(26-11(3)22)6-7-29-18(16)17(28-13(5)24)15(27-12(4)23)8-25-10(2)21/h6-7,14-18H,8H2,1-5H3,(H,19,20)/t14?,15-,16?,17-,18?/m1/s1
InChIKeyWCITZERDUVNKBZ-PASYZDRLSA-N
XLogP0.48
TPSA134.30 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.46
LogP ≤ 50.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Related Compounds

methyl (2R,4S)-3-acetamido-4-acetyloxy-2-[(1S,2R)-1,2,3-triacetyloxypropyl]-3,4-dihydro-2H-pyran-6-carboxylate
CID 139025420
methyl (2R,3R,4S)-3-acetamido-4-acetyloxy-2-[(1S,2R)-1,2,3-triacetyloxypropyl]-3,4-dihydro-2H-pyran-6-carboxylate
CID 10254257
[3-(3-acetamido-4,6-diacetyloxyoxan-2-yl)-2,3-diacetyloxypropyl] acetate
CID 54358673
methyl (2S,4R,5R,6R)-5-acetamido-2-methoxy-4-methyl-6-[(1S,2R)-1,2,3-triacetyloxypropyl]oxane-2-carboxylate
CID 23240052
(2R,4R,5R)-5-acetamido-4-acetyloxy-2-amino-6-(1,2,3-triacetyloxypropyl)oxane-2-carboxylic acid
CID 126723506
methyl (2S,4R,5R)-5-acetamido-4-acetyloxy-2-hydroxy-6-[(1S,2R)-1,2,3-triacetyloxypropyl]oxane-2-carboxylate
CID 130335613
[(1S,4R,5S)-5-acetamido-4-hydroxycyclopent-2-en-1-yl] acetate
CID 10726662
methyl (4S,5R,6R)-5-acetamido-4-acetyloxy-2-methoxy-6-[(1S,2R)-1,2,3-triacetyloxypropyl]oxane-2-carboxylate
CID 12897688
ethyl (2S,4S,5R,6R)-5-acetamido-4-acetyloxy-6-[(1S,2R)-1,2,3-triacetyloxypropyl]oxane-2-carboxylate
CID 122404617
[5-acetamido-4-acetyloxy-6-(1,2,3-triacetyloxypropyl)oxan-2-yl]oxy-hydroxy-oxophosphanium
CID 67481564
(2S,4S,5R,6R)-5-acetamido-4-acetyloxy-2-methoxy-6-[(1S,2R)-1,2,3-triacetyloxypropyl]oxane-2-carboxylic acid
CID 86757715
methyl (3R,4R,5S,6R)-5-acetamido-2,4-diacetyloxy-3-fluoro-6-[(1S,2R)-1,2,3-triacetyloxypropyl]oxane-2-carboxylate
CID 155537325

Frequently Asked Questions

What is the IUPAC name of [(2R,3R)-3-(3-acetamido-4-acetyloxy-3,4-dihydro-2H-thiopyran-2-yl)-2,3-diacetyloxypropyl] acetate?
The IUPAC name of [(2R,3R)-3-(3-acetamido-4-acetyloxy-3,4-dihydro-2H-thiopyran-2-yl)-2,3-diacetyloxypropyl] acetate (CID 154711313) is [(2R,3R)-3-(3-acetamido-4-acetyloxy-3,4-dihydro-2H-thiopyran-2-yl)-2,3-diacetyloxypropyl] acetate.
What is the SMILES notation for [(2R,3R)-3-(3-acetamido-4-acetyloxy-3,4-dihydro-2H-thiopyran-2-yl)-2,3-diacetyloxypropyl] acetate?
The canonical SMILES for [(2R,3R)-3-(3-acetamido-4-acetyloxy-3,4-dihydro-2H-thiopyran-2-yl)-2,3-diacetyloxypropyl] acetate is CC(=O)NC1C(OC(C)=O)C=CSC1[C@H](OC(C)=O)[C@@H](COC(C)=O)OC(C)=O.
What is the InChIKey of [(2R,3R)-3-(3-acetamido-4-acetyloxy-3,4-dihydro-2H-thiopyran-2-yl)-2,3-diacetyloxypropyl] acetate?
The InChIKey is WCITZERDUVNKBZ-PASYZDRLSA-N. The full InChI is InChI=1S/C18H25NO9S/c1-9(20)19-16-14(26-11(3)22)6-7-29-18(16)17(28-13(5)24)15(27-12(4)23)8-25-10(2)21/h6-7,14-18H,8H2,1-5H3,(H,19,20)/t14?,15-,16?,17-,18?/m1/s1.
What are the key properties of [(2R,3R)-3-(3-acetamido-4-acetyloxy-3,4-dihydro-2H-thiopyran-2-yl)-2,3-diacetyloxypropyl] acetate?
[(2R,3R)-3-(3-acetamido-4-acetyloxy-3,4-dihydro-2H-thiopyran-2-yl)-2,3-diacetyloxypropyl] acetate has a molecular weight of 431.46 g/mol, XLogP of 0.48, 8 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3R)-3-(3-acetamido-4-acetyloxy-3,4-dihydro-2H-thiopyran-2-yl)-2,3-diacetyloxypropyl] acetate is sourced from PubChem (CID 154711313), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).