(5-acetamido-3,4-diacetyloxy-6-phenylsulfanyloxan-2-yl)methyl acetate

C20H25NO8S — CID 3777629

IUPAC(5-acetamido-3,4-diacetyloxy-6-phenylsulfanyloxan-2-yl)methyl acetate
SMILESCC(=O)NC1C(Sc2ccccc2)OC(COC(C)=O)C(OC(C)=O)C1OC(C)=O
InChIInChI=1S/C20H25NO8S/c1-11(22)21-17-19(28-14(4)25)18(27-13(3)24)16(10-26-12(2)23)29-20(17)30-15-8-6-5-7-9-15/h5-9,16-20H,10H2,1-4H3,(H,21,22)
InChIKeyVADVOLSTRCVERX-UHFFFAOYSA-N
MW439.49 g/mol
LogP1.43
Rot. Bonds7

About (5-acetamido-3,4-diacetyloxy-6-phenylsulfanyloxan-2-yl)methyl acetate

(5-acetamido-3,4-diacetyloxy-6-phenylsulfanyloxan-2-yl)methyl acetate (PubChem CID 3777629) has the molecular formula C20H25NO8S and a molecular weight of 439.49 g/mol. Its IUPAC name is (5-acetamido-3,4-diacetyloxy-6-phenylsulfanyloxan-2-yl)methyl acetate.

Molecular Properties

Compound Name(5-acetamido-3,4-diacetyloxy-6-phenylsulfanyloxan-2-yl)methyl acetate
PubChem CID3777629
Molecular FormulaC20H25NO8S
Molecular Weight439.49 g/mol
Exact Mass439.13
IUPAC Name(5-acetamido-3,4-diacetyloxy-6-phenylsulfanyloxan-2-yl)methyl acetate
SMILESCC(=O)NC1C(Sc2ccccc2)OC(COC(C)=O)C(OC(C)=O)C1OC(C)=O
InChIInChI=1S/C20H25NO8S/c1-11(22)21-17-19(28-14(4)25)18(27-13(3)24)16(10-26-12(2)23)29-20(17)30-15-8-6-5-7-9-15/h5-9,16-20H,10H2,1-4H3,(H,21,22)
InChIKeyVADVOLSTRCVERX-UHFFFAOYSA-N
XLogP1.43
TPSA117.23 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.49
LogP ≤ 51.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (5-acetamido-3,4-diacetyloxy-6-phenylsulfanyloxan-2-yl)methyl acetate?
The IUPAC name of (5-acetamido-3,4-diacetyloxy-6-phenylsulfanyloxan-2-yl)methyl acetate (CID 3777629) is (5-acetamido-3,4-diacetyloxy-6-phenylsulfanyloxan-2-yl)methyl acetate.
What is the SMILES notation for (5-acetamido-3,4-diacetyloxy-6-phenylsulfanyloxan-2-yl)methyl acetate?
The canonical SMILES for (5-acetamido-3,4-diacetyloxy-6-phenylsulfanyloxan-2-yl)methyl acetate is CC(=O)NC1C(Sc2ccccc2)OC(COC(C)=O)C(OC(C)=O)C1OC(C)=O.
What is the InChIKey of (5-acetamido-3,4-diacetyloxy-6-phenylsulfanyloxan-2-yl)methyl acetate?
The InChIKey is VADVOLSTRCVERX-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25NO8S/c1-11(22)21-17-19(28-14(4)25)18(27-13(3)24)16(10-26-12(2)23)29-20(17)30-15-8-6-5-7-9-15/h5-9,16-20H,10H2,1-4H3,(H,21,22).
What are the key properties of (5-acetamido-3,4-diacetyloxy-6-phenylsulfanyloxan-2-yl)methyl acetate?
(5-acetamido-3,4-diacetyloxy-6-phenylsulfanyloxan-2-yl)methyl acetate has a molecular weight of 439.49 g/mol, XLogP of 1.43, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (5-acetamido-3,4-diacetyloxy-6-phenylsulfanyloxan-2-yl)methyl acetate is sourced from PubChem (CID 3777629), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).