[(2R,3S,4R,6S)-3,4-diacetyloxy-6-(2-pyridin-2-ylthiophen-3-yl)oxan-2-yl]methyl acetate

C21H23NO7S — CID 138964325

IUPAC[(2R,3S,4R,6S)-3,4-diacetyloxy-6-(2-pyridin-2-ylthiophen-3-yl)oxan-2-yl]methyl acetate
SMILESCC(=O)OC[C@H]1O[C@H](c2ccsc2-c2ccccn2)C[C@@H](OC(C)=O)[C@@H]1OC(C)=O
InChIInChI=1S/C21H23NO7S/c1-12(23)26-11-19-20(28-14(3)25)18(27-13(2)24)10-17(29-19)15-7-9-30-21(15)16-6-4-5-8-22-16/h4-9,17-20H,10-11H2,1-3H3/t17-,18+,19+,20-/m0/s1
InChIKeyPQNKNVREGUSDJZ-NMLBUPMWSA-N
MW433.48 g/mol
LogP3.07
Rot. Bonds6

About [(2R,3S,4R,6S)-3,4-diacetyloxy-6-(2-pyridin-2-ylthiophen-3-yl)oxan-2-yl]methyl acetate

[(2R,3S,4R,6S)-3,4-diacetyloxy-6-(2-pyridin-2-ylthiophen-3-yl)oxan-2-yl]methyl acetate (PubChem CID 138964325) has the molecular formula C21H23NO7S and a molecular weight of 433.48 g/mol. Its IUPAC name is [(2R,3S,4R,6S)-3,4-diacetyloxy-6-(2-pyridin-2-ylthiophen-3-yl)oxan-2-yl]methyl acetate.

Molecular Properties

Compound Name[(2R,3S,4R,6S)-3,4-diacetyloxy-6-(2-pyridin-2-ylthiophen-3-yl)oxan-2-yl]methyl acetate
PubChem CID138964325
Molecular FormulaC21H23NO7S
Molecular Weight433.48 g/mol
Exact Mass433.12
IUPAC Name[(2R,3S,4R,6S)-3,4-diacetyloxy-6-(2-pyridin-2-ylthiophen-3-yl)oxan-2-yl]methyl acetate
SMILESCC(=O)OC[C@H]1O[C@H](c2ccsc2-c2ccccn2)C[C@@H](OC(C)=O)[C@@H]1OC(C)=O
InChIInChI=1S/C21H23NO7S/c1-12(23)26-11-19-20(28-14(3)25)18(27-13(2)24)10-17(29-19)15-7-9-30-21(15)16-6-4-5-8-22-16/h4-9,17-20H,10-11H2,1-3H3/t17-,18+,19+,20-/m0/s1
InChIKeyPQNKNVREGUSDJZ-NMLBUPMWSA-N
XLogP3.07
TPSA101.02 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.48
LogP ≤ 53.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze [(2R,3S,4R,6S)-3,4-diacetyloxy-6-(2-pyridin-2-ylthiophen-3-yl)oxan-2-yl]methyl acetate with MolForge

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Related Compounds

(Z)-6-(4-Pyridin-3-yl-2-thiophen-2-yl-[1,3]dioxan-5-yl)-hex-4-enoic acid
CID 44374458
(Z)-6-(4-Pyridin-3-yl-2-thiophen-3-yl-[1,3]dioxan-5-yl)-hex-4-enoic acid
CID 44374462
8-[(3-Methylthiophen-2-yl)methyl]-3-(pyridin-3-ylmethoxy)-1-oxa-8-azaspiro[4.5]decane
CID 118745759
Ethyl 2-thiophen-3-ylpyridine-4-carboxylate
CID 101403578
8-[(3-Methylthiophen-2-yl)methyl]-3-(pyridin-3-ylmethoxy)-1-oxa-8-azaspiro[4.5]decane;bis(2,2,2-trifluoroacetic acid)
CID 118745758
[(2R,3R,4S,5S)-4,5-diacetyloxy-6-[4-chloro-3-[[5-(5-fluoro-2-pyridinyl)thiophen-2-yl]methyl]phenyl]-2-ethyloxan-3-yl] acetate
CID 58242543
[(2R,3R,4S,5S,6S)-4,5-diacetyloxy-2-ethyl-6-[3-[[5-(6-fluoro-3-pyridinyl)thiophen-2-yl]methyl]-4-methylphenyl]oxan-3-yl] acetate
CID 58242593
[(2R,3R,4S,5R,6S)-4,5-diacetyloxy-2-ethyl-6-[3-[[5-(6-fluoro-3-pyridinyl)thiophen-2-yl]methyl]-4-methylphenyl]oxan-3-yl] acetate
CID 60041261
[(2R,3R,4R,5R,6S)-3,4,5-triacetyloxy-6-[4-chloro-3-[[5-(5-fluoro-2-pyridinyl)thiophen-2-yl]methyl]phenyl]oxan-2-yl]methyl acetate
CID 60041296
[(2R,3R,4S,5S,6S)-4,5-diacetyloxy-6-[4-chloro-3-[[5-(5-fluoro-2-pyridinyl)thiophen-2-yl]methyl]phenyl]-2-ethyloxan-3-yl] acetate
CID 66606227
[(2R,3R,4R,5S,6S)-3,4,5-triacetyloxy-6-[4-chloro-3-[[5-(5-fluoro-2-pyridinyl)thiophen-2-yl]methyl]phenyl]oxan-2-yl]methyl acetate
CID 66608293
1-(2,3,4,6-tetra-O-acetyl-beta-D-glucopyranosyl)-3-(5(6-fluoro-3-pyridyl)-2-thienylmethyl)-4-methylbenzene
CID 66608496

Frequently Asked Questions

What is the IUPAC name of [(2R,3S,4R,6S)-3,4-diacetyloxy-6-(2-pyridin-2-ylthiophen-3-yl)oxan-2-yl]methyl acetate?
The IUPAC name of [(2R,3S,4R,6S)-3,4-diacetyloxy-6-(2-pyridin-2-ylthiophen-3-yl)oxan-2-yl]methyl acetate (CID 138964325) is [(2R,3S,4R,6S)-3,4-diacetyloxy-6-(2-pyridin-2-ylthiophen-3-yl)oxan-2-yl]methyl acetate.
What is the SMILES notation for [(2R,3S,4R,6S)-3,4-diacetyloxy-6-(2-pyridin-2-ylthiophen-3-yl)oxan-2-yl]methyl acetate?
The canonical SMILES for [(2R,3S,4R,6S)-3,4-diacetyloxy-6-(2-pyridin-2-ylthiophen-3-yl)oxan-2-yl]methyl acetate is CC(=O)OC[C@H]1O[C@H](c2ccsc2-c2ccccn2)C[C@@H](OC(C)=O)[C@@H]1OC(C)=O.
What is the InChIKey of [(2R,3S,4R,6S)-3,4-diacetyloxy-6-(2-pyridin-2-ylthiophen-3-yl)oxan-2-yl]methyl acetate?
The InChIKey is PQNKNVREGUSDJZ-NMLBUPMWSA-N. The full InChI is InChI=1S/C21H23NO7S/c1-12(23)26-11-19-20(28-14(3)25)18(27-13(2)24)10-17(29-19)15-7-9-30-21(15)16-6-4-5-8-22-16/h4-9,17-20H,10-11H2,1-3H3/t17-,18+,19+,20-/m0/s1.
What are the key properties of [(2R,3S,4R,6S)-3,4-diacetyloxy-6-(2-pyridin-2-ylthiophen-3-yl)oxan-2-yl]methyl acetate?
[(2R,3S,4R,6S)-3,4-diacetyloxy-6-(2-pyridin-2-ylthiophen-3-yl)oxan-2-yl]methyl acetate has a molecular weight of 433.48 g/mol, XLogP of 3.07, 6 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3S,4R,6S)-3,4-diacetyloxy-6-(2-pyridin-2-ylthiophen-3-yl)oxan-2-yl]methyl acetate is sourced from PubChem (CID 138964325), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).