[(2R,3S,4R,5R,6R)-3,4,6-triacetyloxy-5-(ethoxycarbothioylamino)oxan-2-yl]methyl acetate

C17H25NO10S — CID 11743685

IUPAC[(2R,3S,4R,5R,6R)-3,4,6-triacetyloxy-5-(ethoxycarbothioylamino)oxan-2-yl]methyl acetate
SMILESCCOC(=S)N[C@H]1[C@@H](OC(C)=O)O[C@H](COC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O
InChIInChI=1S/C17H25NO10S/c1-6-23-17(29)18-13-15(26-10(4)21)14(25-9(3)20)12(7-24-8(2)19)28-16(13)27-11(5)22/h12-16H,6-7H2,1-5H3,(H,18,29)/t12-,13-,14-,15-,16+/m1/s1
InChIKeyQKYGJXVRNBBFIQ-QCODTGAPSA-N
MW435.45 g/mol
LogP-0.02
Rot. Bonds7

About [(2R,3S,4R,5R,6R)-3,4,6-triacetyloxy-5-(ethoxycarbothioylamino)oxan-2-yl]methyl acetate

[(2R,3S,4R,5R,6R)-3,4,6-triacetyloxy-5-(ethoxycarbothioylamino)oxan-2-yl]methyl acetate (PubChem CID 11743685) has the molecular formula C17H25NO10S and a molecular weight of 435.45 g/mol. Its IUPAC name is [(2R,3S,4R,5R,6R)-3,4,6-triacetyloxy-5-(ethoxycarbothioylamino)oxan-2-yl]methyl acetate.

Molecular Properties

Compound Name[(2R,3S,4R,5R,6R)-3,4,6-triacetyloxy-5-(ethoxycarbothioylamino)oxan-2-yl]methyl acetate
PubChem CID11743685
Molecular FormulaC17H25NO10S
Molecular Weight435.45 g/mol
Exact Mass435.12
IUPAC Name[(2R,3S,4R,5R,6R)-3,4,6-triacetyloxy-5-(ethoxycarbothioylamino)oxan-2-yl]methyl acetate
SMILESCCOC(=S)N[C@H]1[C@@H](OC(C)=O)O[C@H](COC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O
InChIInChI=1S/C17H25NO10S/c1-6-23-17(29)18-13-15(26-10(4)21)14(25-9(3)20)12(7-24-8(2)19)28-16(13)27-11(5)22/h12-16H,6-7H2,1-5H3,(H,18,29)/t12-,13-,14-,15-,16+/m1/s1
InChIKeyQKYGJXVRNBBFIQ-QCODTGAPSA-N
XLogP-0.02
TPSA135.69 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500435.45
LogP ≤ 5-0.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [(2R,3S,4R,5R,6R)-3,4,6-triacetyloxy-5-(ethoxycarbothioylamino)oxan-2-yl]methyl acetate?
The IUPAC name of [(2R,3S,4R,5R,6R)-3,4,6-triacetyloxy-5-(ethoxycarbothioylamino)oxan-2-yl]methyl acetate (CID 11743685) is [(2R,3S,4R,5R,6R)-3,4,6-triacetyloxy-5-(ethoxycarbothioylamino)oxan-2-yl]methyl acetate.
What is the SMILES notation for [(2R,3S,4R,5R,6R)-3,4,6-triacetyloxy-5-(ethoxycarbothioylamino)oxan-2-yl]methyl acetate?
The canonical SMILES for [(2R,3S,4R,5R,6R)-3,4,6-triacetyloxy-5-(ethoxycarbothioylamino)oxan-2-yl]methyl acetate is CCOC(=S)N[C@H]1[C@@H](OC(C)=O)O[C@H](COC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O.
What is the InChIKey of [(2R,3S,4R,5R,6R)-3,4,6-triacetyloxy-5-(ethoxycarbothioylamino)oxan-2-yl]methyl acetate?
The InChIKey is QKYGJXVRNBBFIQ-QCODTGAPSA-N. The full InChI is InChI=1S/C17H25NO10S/c1-6-23-17(29)18-13-15(26-10(4)21)14(25-9(3)20)12(7-24-8(2)19)28-16(13)27-11(5)22/h12-16H,6-7H2,1-5H3,(H,18,29)/t12-,13-,14-,15-,16+/m1/s1.
What are the key properties of [(2R,3S,4R,5R,6R)-3,4,6-triacetyloxy-5-(ethoxycarbothioylamino)oxan-2-yl]methyl acetate?
[(2R,3S,4R,5R,6R)-3,4,6-triacetyloxy-5-(ethoxycarbothioylamino)oxan-2-yl]methyl acetate has a molecular weight of 435.45 g/mol, XLogP of -0.02, 7 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3S,4R,5R,6R)-3,4,6-triacetyloxy-5-(ethoxycarbothioylamino)oxan-2-yl]methyl acetate is sourced from PubChem (CID 11743685), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).