[(2S,3S,6S)-6-cyano-3-[(2S,3S,4R,5S,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]-3,6-dihydro-2H-pyran-2-yl]methyl acetate

C23H29NO12 — CID 101208134

IUPAC[(2S,3S,6S)-6-cyano-3-[(2S,3S,4R,5S,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]-3,6-dihydro-2H-pyran-2-yl]methyl acetate
SMILESCC(=O)OC[C@H]1O[C@H](C#N)C=C[C@@H]1[C@@H]1O[C@H](COC(C)=O)[C@H](OC(C)=O)[C@H](OC(C)=O)[C@H]1OC(C)=O
InChIInChI=1S/C23H29NO12/c1-11(25)30-9-18-17(7-6-16(8-24)35-18)20-22(33-14(4)28)23(34-15(5)29)21(32-13(3)27)19(36-20)10-31-12(2)26/h6-7,16-23H,9-10H2,1-5H3/t16-,17-,18+,19+,20-,21-,22-,23-/m0/s1
InChIKeyDFECEPDBKJRPSY-WNCKLLFJSA-N
MW511.48 g/mol
LogP0.14
Rot. Bonds8

About [(2S,3S,6S)-6-cyano-3-[(2S,3S,4R,5S,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]-3,6-dihydro-2H-pyran-2-yl]methyl acetate

[(2S,3S,6S)-6-cyano-3-[(2S,3S,4R,5S,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]-3,6-dihydro-2H-pyran-2-yl]methyl acetate (PubChem CID 101208134) has the molecular formula C23H29NO12 and a molecular weight of 511.48 g/mol. Its IUPAC name is [(2S,3S,6S)-6-cyano-3-[(2S,3S,4R,5S,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]-3,6-dihydro-2H-pyran-2-yl]methyl acetate.

Molecular Properties

Compound Name[(2S,3S,6S)-6-cyano-3-[(2S,3S,4R,5S,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]-3,6-dihydro-2H-pyran-2-yl]methyl acetate
PubChem CID101208134
Molecular FormulaC23H29NO12
Molecular Weight511.48 g/mol
Exact Mass511.17
IUPAC Name[(2S,3S,6S)-6-cyano-3-[(2S,3S,4R,5S,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]-3,6-dihydro-2H-pyran-2-yl]methyl acetate
SMILESCC(=O)OC[C@H]1O[C@H](C#N)C=C[C@@H]1[C@@H]1O[C@H](COC(C)=O)[C@H](OC(C)=O)[C@H](OC(C)=O)[C@H]1OC(C)=O
InChIInChI=1S/C23H29NO12/c1-11(25)30-9-18-17(7-6-16(8-24)35-18)20-22(33-14(4)28)23(34-15(5)29)21(32-13(3)27)19(36-20)10-31-12(2)26/h6-7,16-23H,9-10H2,1-5H3/t16-,17-,18+,19+,20-,21-,22-,23-/m0/s1
InChIKeyDFECEPDBKJRPSY-WNCKLLFJSA-N
XLogP0.14
TPSA173.75 Ų
H-Bond Donors
H-Bond Acceptors13
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500511.48
LogP ≤ 50.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

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

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Related Compounds

[(2R,3S,6R)-3-acetyloxy-6-cyano-3,6-dihydro-2H-pyran-2-yl]methyl acetate
CID 10955640
[(2R,3R,4R,5R,6S)-3,4,5-triacetyloxy-6-cyanooxan-2-yl]methyl acetate
CID 14352352
[(5R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]methyl acetate
CID 118601719
[(2R,3R,4S,5R)-3,4-diacetyloxy-5-cyanooxolan-2-yl]methyl acetate
CID 13095920
[(2R,5R)-3,4-diacetyloxy-5-(acetyloxymethyl)oxolan-2-yl]methyl acetate
CID 131700350
[(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
(3,4,5-triacetyloxy-6-methylselanyloxan-2-yl)methyl acetate
CID 85301719
[(2R,3S,4S,5S,6S)-3,4,5-triacetyloxy-6-fluorooxan-2-yl]methyl acetate
CID 7427859
[(2R,3S,4R,5S,6S)-3,4,5-triacetyloxy-6-tert-butyloxan-2-yl]methyl acetate
CID 147386079
[(3R,5R)-3,4,5,6-tetraacetyloxyoxan-2-yl]methyl acetate
CID 66625316
[(3S,4R)-3,4,5,6-tetraacetyloxyoxan-2-yl]methyl acetate
CID 59256922

Frequently Asked Questions

What is the IUPAC name of [(2S,3S,6S)-6-cyano-3-[(2S,3S,4R,5S,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]-3,6-dihydro-2H-pyran-2-yl]methyl acetate?
The IUPAC name of [(2S,3S,6S)-6-cyano-3-[(2S,3S,4R,5S,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]-3,6-dihydro-2H-pyran-2-yl]methyl acetate (CID 101208134) is [(2S,3S,6S)-6-cyano-3-[(2S,3S,4R,5S,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]-3,6-dihydro-2H-pyran-2-yl]methyl acetate.
What is the SMILES notation for [(2S,3S,6S)-6-cyano-3-[(2S,3S,4R,5S,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]-3,6-dihydro-2H-pyran-2-yl]methyl acetate?
The canonical SMILES for [(2S,3S,6S)-6-cyano-3-[(2S,3S,4R,5S,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]-3,6-dihydro-2H-pyran-2-yl]methyl acetate is CC(=O)OC[C@H]1O[C@H](C#N)C=C[C@@H]1[C@@H]1O[C@H](COC(C)=O)[C@H](OC(C)=O)[C@H](OC(C)=O)[C@H]1OC(C)=O.
What is the InChIKey of [(2S,3S,6S)-6-cyano-3-[(2S,3S,4R,5S,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]-3,6-dihydro-2H-pyran-2-yl]methyl acetate?
The InChIKey is DFECEPDBKJRPSY-WNCKLLFJSA-N. The full InChI is InChI=1S/C23H29NO12/c1-11(25)30-9-18-17(7-6-16(8-24)35-18)20-22(33-14(4)28)23(34-15(5)29)21(32-13(3)27)19(36-20)10-31-12(2)26/h6-7,16-23H,9-10H2,1-5H3/t16-,17-,18+,19+,20-,21-,22-,23-/m0/s1.
What are the key properties of [(2S,3S,6S)-6-cyano-3-[(2S,3S,4R,5S,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]-3,6-dihydro-2H-pyran-2-yl]methyl acetate?
[(2S,3S,6S)-6-cyano-3-[(2S,3S,4R,5S,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]-3,6-dihydro-2H-pyran-2-yl]methyl acetate has a molecular weight of 511.48 g/mol, XLogP of 0.14, 8 rotatable bonds, 0 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,3S,6S)-6-cyano-3-[(2S,3S,4R,5S,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]-3,6-dihydro-2H-pyran-2-yl]methyl acetate is sourced from PubChem (CID 101208134), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).