[(3aS,5R,6R,7S,7aR)-6,7-diacetyloxy-2-thiophen-2-yl-5,6,7,7a-tetrahydro-3aH-pyrano[2,3-d][1,3]oxazol-5-yl]methyl acetate

C17H19NO8S — CID 102233550

IUPAC[(3aS,5R,6R,7S,7aR)-6,7-diacetyloxy-2-thiophen-2-yl-5,6,7,7a-tetrahydro-3aH-pyrano[2,3-d][1,3]oxazol-5-yl]methyl acetate
SMILESCC(=O)OC[C@H]1O[C@@H]2N=C(c3cccs3)O[C@@H]2[C@@H](OC(C)=O)[C@@H]1OC(C)=O
InChIInChI=1S/C17H19NO8S/c1-8(19)22-7-11-13(23-9(2)20)14(24-10(3)21)15-17(25-11)18-16(26-15)12-5-4-6-27-12/h4-6,11,13-15,17H,7H2,1-3H3/t11-,13-,14+,15-,17+/m1/s1
InChIKeyLMSYZWBHNQYYDZ-AQFIFQLPSA-N
MW397.41 g/mol
LogP1.04
Rot. Bonds5

About [(3aS,5R,6R,7S,7aR)-6,7-diacetyloxy-2-thiophen-2-yl-5,6,7,7a-tetrahydro-3aH-pyrano[2,3-d][1,3]oxazol-5-yl]methyl acetate

[(3aS,5R,6R,7S,7aR)-6,7-diacetyloxy-2-thiophen-2-yl-5,6,7,7a-tetrahydro-3aH-pyrano[2,3-d][1,3]oxazol-5-yl]methyl acetate (PubChem CID 102233550) has the molecular formula C17H19NO8S and a molecular weight of 397.41 g/mol. Its IUPAC name is [(3aS,5R,6R,7S,7aR)-6,7-diacetyloxy-2-thiophen-2-yl-5,6,7,7a-tetrahydro-3aH-pyrano[2,3-d][1,3]oxazol-5-yl]methyl acetate.

Molecular Properties

Compound Name[(3aS,5R,6R,7S,7aR)-6,7-diacetyloxy-2-thiophen-2-yl-5,6,7,7a-tetrahydro-3aH-pyrano[2,3-d][1,3]oxazol-5-yl]methyl acetate
PubChem CID102233550
Molecular FormulaC17H19NO8S
Molecular Weight397.41 g/mol
Exact Mass397.08
IUPAC Name[(3aS,5R,6R,7S,7aR)-6,7-diacetyloxy-2-thiophen-2-yl-5,6,7,7a-tetrahydro-3aH-pyrano[2,3-d][1,3]oxazol-5-yl]methyl acetate
SMILESCC(=O)OC[C@H]1O[C@@H]2N=C(c3cccs3)O[C@@H]2[C@@H](OC(C)=O)[C@@H]1OC(C)=O
InChIInChI=1S/C17H19NO8S/c1-8(19)22-7-11-13(23-9(2)20)14(24-10(3)21)15-17(25-11)18-16(26-15)12-5-4-6-27-12/h4-6,11,13-15,17H,7H2,1-3H3/t11-,13-,14+,15-,17+/m1/s1
InChIKeyLMSYZWBHNQYYDZ-AQFIFQLPSA-N
XLogP1.04
TPSA109.72 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.41
LogP ≤ 51.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze [(3aS,5R,6R,7S,7aR)-6,7-diacetyloxy-2-thiophen-2-yl-5,6,7,7a-tetrahydro-3aH-pyrano[2,3-d][1,3]oxazol-5-yl]methyl acetate with MolForge

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Related Compounds

[(3aS,5R,6R,7S,7aR)-6,7-diacetyloxy-2-(2-iodophenyl)-5,6,7,7a-tetrahydro-3aH-pyrano[2,3-d][1,3]oxazol-5-yl]methyl acetate
CID 167026800
[(2R,3S,4R,5R,6R)-5-acetamido-3,4-diacetyloxy-6-[(5-thiophen-2-yl-1,3,4-thiadiazol-2-yl)amino]oxan-2-yl]methyl acetate
CID 122234276
[(1S,3R,4R,5R,6S)-4,5-diacetyloxy-2,7-dioxabicyclo[4.1.0]heptan-3-yl]methyl acetate
CID 177486960
[(1S,3R,4R,5S,6S)-4,5-diacetyloxy-2,7-dioxabicyclo[4.1.0]heptan-3-yl]methyl acetate
CID 177456552
[(2R,5R)-3,4-diacetyloxy-5-(acetyloxymethyl)oxolan-2-yl]methyl acetate
CID 131700350
[(3aR,5R,6S,7S,7aR)-6,7-diacetyloxy-2-methylidene-5,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-b]pyran-5-yl]methyl acetate
CID 10042251
[(3aS,5R,6S,7S,7aS)-6,7-diacetyloxy-2-methyl-5,6,7,7a-tetrahydro-3aH-pyrano[3,2-d][1,3]oxazol-5-yl]methyl acetate
CID 171395865
[(6R,7R)-6,7-diacetyloxy-2-methyl-5,6,7,7a-tetrahydro-3aH-pyrano[3,2-d][1,3]oxazol-5-yl]methyl acetate
CID 118669933
[(2S,3aR,5R,6R,7S,7aR)-6,7-diacetyloxy-2-phenyl-5,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-b]pyran-5-yl]methyl acetate
CID 54155498
[(2R,3R,4R,5S,6S)-3,4,5-triacetyloxy-6-phenyloxan-2-yl]methyl acetate
CID 14237836
[(3aR,5R,6R,7R,7aR)-6,7-diacetyloxy-2-methyl-5,6,7,7a-tetrahydro-3aH-pyrano[3,2-d][1,3]oxazol-5-yl]methyl acetate;methane
CID 158999894
[(2R)-6,7-diacetyloxy-2-methoxy-5,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-b]pyran-5-yl]methyl acetate
CID 71171228

Frequently Asked Questions

What is the IUPAC name of [(3aS,5R,6R,7S,7aR)-6,7-diacetyloxy-2-thiophen-2-yl-5,6,7,7a-tetrahydro-3aH-pyrano[2,3-d][1,3]oxazol-5-yl]methyl acetate?
The IUPAC name of [(3aS,5R,6R,7S,7aR)-6,7-diacetyloxy-2-thiophen-2-yl-5,6,7,7a-tetrahydro-3aH-pyrano[2,3-d][1,3]oxazol-5-yl]methyl acetate (CID 102233550) is [(3aS,5R,6R,7S,7aR)-6,7-diacetyloxy-2-thiophen-2-yl-5,6,7,7a-tetrahydro-3aH-pyrano[2,3-d][1,3]oxazol-5-yl]methyl acetate.
What is the SMILES notation for [(3aS,5R,6R,7S,7aR)-6,7-diacetyloxy-2-thiophen-2-yl-5,6,7,7a-tetrahydro-3aH-pyrano[2,3-d][1,3]oxazol-5-yl]methyl acetate?
The canonical SMILES for [(3aS,5R,6R,7S,7aR)-6,7-diacetyloxy-2-thiophen-2-yl-5,6,7,7a-tetrahydro-3aH-pyrano[2,3-d][1,3]oxazol-5-yl]methyl acetate is CC(=O)OC[C@H]1O[C@@H]2N=C(c3cccs3)O[C@@H]2[C@@H](OC(C)=O)[C@@H]1OC(C)=O.
What is the InChIKey of [(3aS,5R,6R,7S,7aR)-6,7-diacetyloxy-2-thiophen-2-yl-5,6,7,7a-tetrahydro-3aH-pyrano[2,3-d][1,3]oxazol-5-yl]methyl acetate?
The InChIKey is LMSYZWBHNQYYDZ-AQFIFQLPSA-N. The full InChI is InChI=1S/C17H19NO8S/c1-8(19)22-7-11-13(23-9(2)20)14(24-10(3)21)15-17(25-11)18-16(26-15)12-5-4-6-27-12/h4-6,11,13-15,17H,7H2,1-3H3/t11-,13-,14+,15-,17+/m1/s1.
What are the key properties of [(3aS,5R,6R,7S,7aR)-6,7-diacetyloxy-2-thiophen-2-yl-5,6,7,7a-tetrahydro-3aH-pyrano[2,3-d][1,3]oxazol-5-yl]methyl acetate?
[(3aS,5R,6R,7S,7aR)-6,7-diacetyloxy-2-thiophen-2-yl-5,6,7,7a-tetrahydro-3aH-pyrano[2,3-d][1,3]oxazol-5-yl]methyl acetate has a molecular weight of 397.41 g/mol, XLogP of 1.04, 5 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [(3aS,5R,6R,7S,7aR)-6,7-diacetyloxy-2-thiophen-2-yl-5,6,7,7a-tetrahydro-3aH-pyrano[2,3-d][1,3]oxazol-5-yl]methyl acetate is sourced from PubChem (CID 102233550), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).