[(3R,4R,5S,6S)-4,5-diacetyloxy-6-(butoxycarbothioylamino)oxan-3-yl] acetate

C16H25NO8S — CID 7614542

IUPAC[(3R,4R,5S,6S)-4,5-diacetyloxy-6-(butoxycarbothioylamino)oxan-3-yl] acetate
SMILESCCCCOC(=S)N[C@H]1OC[C@@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O
InChIInChI=1S/C16H25NO8S/c1-5-6-7-21-16(26)17-15-14(25-11(4)20)13(24-10(3)19)12(8-22-15)23-9(2)18/h12-15H,5-8H2,1-4H3,(H,17,26)/t12-,13-,14+,15+/m1/s1
InChIKeyJAMUNSUIXBIERM-KBXIAJHMSA-N
MW391.44 g/mol
LogP0.83
Rot. Bonds7

About [(3R,4R,5S,6S)-4,5-diacetyloxy-6-(butoxycarbothioylamino)oxan-3-yl] acetate

[(3R,4R,5S,6S)-4,5-diacetyloxy-6-(butoxycarbothioylamino)oxan-3-yl] acetate (PubChem CID 7614542) has the molecular formula C16H25NO8S and a molecular weight of 391.44 g/mol. Its IUPAC name is [(3R,4R,5S,6S)-4,5-diacetyloxy-6-(butoxycarbothioylamino)oxan-3-yl] acetate.

Molecular Properties

Compound Name[(3R,4R,5S,6S)-4,5-diacetyloxy-6-(butoxycarbothioylamino)oxan-3-yl] acetate
PubChem CID7614542
Molecular FormulaC16H25NO8S
Molecular Weight391.44 g/mol
Exact Mass391.13
IUPAC Name[(3R,4R,5S,6S)-4,5-diacetyloxy-6-(butoxycarbothioylamino)oxan-3-yl] acetate
SMILESCCCCOC(=S)N[C@H]1OC[C@@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O
InChIInChI=1S/C16H25NO8S/c1-5-6-7-21-16(26)17-15-14(25-11(4)20)13(24-10(3)19)12(8-22-15)23-9(2)18/h12-15H,5-8H2,1-4H3,(H,17,26)/t12-,13-,14+,15+/m1/s1
InChIKeyJAMUNSUIXBIERM-KBXIAJHMSA-N
XLogP0.83
TPSA109.39 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.44
LogP ≤ 50.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze [(3R,4R,5S,6S)-4,5-diacetyloxy-6-(butoxycarbothioylamino)oxan-3-yl] 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

[(3R,4S,5R,6R)-4,5-diacetyloxy-6-butoxyoxan-3-yl] acetate
CID 12997603
ethyl 4-[(3,4,5-triacetyloxyoxan-2-yl)carbamothioylamino]benzoate
CID 4014881
[(2R,3S,4R,5S,6R)-3,4,5-triacetyloxy-6-(propoxycarbothioylamino)oxan-2-yl]methyl acetate
CID 129449139
[3,4,5-triacetyloxy-6-(propoxycarbothioylamino)oxan-2-yl]methyl acetate
CID 3907785
[(3S,4S,5R,6S)-4,5-diacetyloxy-6-(sulfamoylamino)oxan-3-yl] acetate
CID 102160842
[(3R,5S,6S)-4,5-diacetyloxy-6-[2-(sulfanylidenemethylidene)hydrazinyl]oxan-3-yl] acetate
CID 135050904
[(3R,4R,5R,6S)-4,5-diacetyloxy-6-propyloxan-3-yl] acetate
CID 173417259
[(3R,4S,5R,6S)-4,5-diacetyloxy-6-octylsulfanyloxan-3-yl] acetate
CID 13325466
[(3R,4S,5R,6R)-4,5,6-triacetyloxyoxan-3-yl] acetate
CID 12907258
O-propyl N-[(2R,3S,4R,5S)-3,4,5-trihydroxyoxan-2-yl]carbamothioate
CID 26476171
[(3R,4R,5S,6R)-4,5-diacetyloxy-6-hydroxyoxan-3-yl] acetate
CID 26280917
[(4S,5R,6S)-4,5-diacetyloxy-6-methyloxan-3-yl] acetate
CID 163908102

Frequently Asked Questions

What is the IUPAC name of [(3R,4R,5S,6S)-4,5-diacetyloxy-6-(butoxycarbothioylamino)oxan-3-yl] acetate?
The IUPAC name of [(3R,4R,5S,6S)-4,5-diacetyloxy-6-(butoxycarbothioylamino)oxan-3-yl] acetate (CID 7614542) is [(3R,4R,5S,6S)-4,5-diacetyloxy-6-(butoxycarbothioylamino)oxan-3-yl] acetate.
What is the SMILES notation for [(3R,4R,5S,6S)-4,5-diacetyloxy-6-(butoxycarbothioylamino)oxan-3-yl] acetate?
The canonical SMILES for [(3R,4R,5S,6S)-4,5-diacetyloxy-6-(butoxycarbothioylamino)oxan-3-yl] acetate is CCCCOC(=S)N[C@H]1OC[C@@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O.
What is the InChIKey of [(3R,4R,5S,6S)-4,5-diacetyloxy-6-(butoxycarbothioylamino)oxan-3-yl] acetate?
The InChIKey is JAMUNSUIXBIERM-KBXIAJHMSA-N. The full InChI is InChI=1S/C16H25NO8S/c1-5-6-7-21-16(26)17-15-14(25-11(4)20)13(24-10(3)19)12(8-22-15)23-9(2)18/h12-15H,5-8H2,1-4H3,(H,17,26)/t12-,13-,14+,15+/m1/s1.
What are the key properties of [(3R,4R,5S,6S)-4,5-diacetyloxy-6-(butoxycarbothioylamino)oxan-3-yl] acetate?
[(3R,4R,5S,6S)-4,5-diacetyloxy-6-(butoxycarbothioylamino)oxan-3-yl] acetate has a molecular weight of 391.44 g/mol, XLogP of 0.83, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R,4R,5S,6S)-4,5-diacetyloxy-6-(butoxycarbothioylamino)oxan-3-yl] acetate is sourced from PubChem (CID 7614542), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).