[(3S,4S,5R,6S)-4,5-diacetyloxy-6-(2-pyridin-3-ylphenoxy)thian-3-yl] acetate

C22H23NO7S — CID 67397144

IUPAC[(3S,4S,5R,6S)-4,5-diacetyloxy-6-(2-pyridin-3-ylphenoxy)thian-3-yl] acetate
SMILESCC(=O)O[C@@H]1[C@@H](OC(C)=O)[C@@H](Oc2ccccc2-c2cccnc2)SC[C@H]1OC(C)=O
InChIInChI=1S/C22H23NO7S/c1-13(24)27-19-12-31-22(21(29-15(3)26)20(19)28-14(2)25)30-18-9-5-4-8-17(18)16-7-6-10-23-11-16/h4-11,19-22H,12H2,1-3H3/t19-,20+,21-,22+/m1/s1
InChIKeyCNFWKYCYFFRADL-MBDNFAEBSA-N
MW445.49 g/mol
LogP3.00
Rot. Bonds6

About [(3S,4S,5R,6S)-4,5-diacetyloxy-6-(2-pyridin-3-ylphenoxy)thian-3-yl] acetate

[(3S,4S,5R,6S)-4,5-diacetyloxy-6-(2-pyridin-3-ylphenoxy)thian-3-yl] acetate (PubChem CID 67397144) has the molecular formula C22H23NO7S and a molecular weight of 445.49 g/mol. Its IUPAC name is [(3S,4S,5R,6S)-4,5-diacetyloxy-6-(2-pyridin-3-ylphenoxy)thian-3-yl] acetate.

Molecular Properties

Compound Name[(3S,4S,5R,6S)-4,5-diacetyloxy-6-(2-pyridin-3-ylphenoxy)thian-3-yl] acetate
PubChem CID67397144
Molecular FormulaC22H23NO7S
Molecular Weight445.49 g/mol
Exact Mass445.12
IUPAC Name[(3S,4S,5R,6S)-4,5-diacetyloxy-6-(2-pyridin-3-ylphenoxy)thian-3-yl] acetate
SMILESCC(=O)O[C@@H]1[C@@H](OC(C)=O)[C@@H](Oc2ccccc2-c2cccnc2)SC[C@H]1OC(C)=O
InChIInChI=1S/C22H23NO7S/c1-13(24)27-19-12-31-22(21(29-15(3)26)20(19)28-14(2)25)30-18-9-5-4-8-17(18)16-7-6-10-23-11-16/h4-11,19-22H,12H2,1-3H3/t19-,20+,21-,22+/m1/s1
InChIKeyCNFWKYCYFFRADL-MBDNFAEBSA-N
XLogP3.00
TPSA101.02 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.49
LogP ≤ 53.00
H-Bond Donors ≤ 50
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 [(3S,4S,5R,6S)-4,5-diacetyloxy-6-(2-pyridin-3-ylphenoxy)thian-3-yl] acetate?
The IUPAC name of [(3S,4S,5R,6S)-4,5-diacetyloxy-6-(2-pyridin-3-ylphenoxy)thian-3-yl] acetate (CID 67397144) is [(3S,4S,5R,6S)-4,5-diacetyloxy-6-(2-pyridin-3-ylphenoxy)thian-3-yl] acetate.
What is the SMILES notation for [(3S,4S,5R,6S)-4,5-diacetyloxy-6-(2-pyridin-3-ylphenoxy)thian-3-yl] acetate?
The canonical SMILES for [(3S,4S,5R,6S)-4,5-diacetyloxy-6-(2-pyridin-3-ylphenoxy)thian-3-yl] acetate is CC(=O)O[C@@H]1[C@@H](OC(C)=O)[C@@H](Oc2ccccc2-c2cccnc2)SC[C@H]1OC(C)=O.
What is the InChIKey of [(3S,4S,5R,6S)-4,5-diacetyloxy-6-(2-pyridin-3-ylphenoxy)thian-3-yl] acetate?
The InChIKey is CNFWKYCYFFRADL-MBDNFAEBSA-N. The full InChI is InChI=1S/C22H23NO7S/c1-13(24)27-19-12-31-22(21(29-15(3)26)20(19)28-14(2)25)30-18-9-5-4-8-17(18)16-7-6-10-23-11-16/h4-11,19-22H,12H2,1-3H3/t19-,20+,21-,22+/m1/s1.
What are the key properties of [(3S,4S,5R,6S)-4,5-diacetyloxy-6-(2-pyridin-3-ylphenoxy)thian-3-yl] acetate?
[(3S,4S,5R,6S)-4,5-diacetyloxy-6-(2-pyridin-3-ylphenoxy)thian-3-yl] acetate has a molecular weight of 445.49 g/mol, XLogP of 3.00, 6 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S,4S,5R,6S)-4,5-diacetyloxy-6-(2-pyridin-3-ylphenoxy)thian-3-yl] acetate is sourced from PubChem (CID 67397144), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).