[(2R,3S,6S)-3-acetyloxy-6-[2-[(2R,3S,6S)-3-acetyloxy-2-(acetyloxymethyl)-3,6-dihydro-2H-pyran-6-yl]ethynyl]-3,6-dihydro-2H-pyran-2-yl]methyl acetate

C22H26O10 — CID 102382137

IUPAC[(2R,3S,6S)-3-acetyloxy-6-[2-[(2R,3S,6S)-3-acetyloxy-2-(acetyloxymethyl)-3,6-dihydro-2H-pyran-6-yl]ethynyl]-3,6-dihydro-2H-pyran-2-yl]methyl acetate
SMILESCC(=O)OC[C@H]1O[C@H](C#C[C@@H]2C=C[C@H](OC(C)=O)[C@@H](COC(C)=O)O2)C=C[C@@H]1OC(C)=O
InChIInChI=1S/C22H26O10/c1-13(23)27-11-21-19(29-15(3)25)9-7-17(31-21)5-6-18-8-10-20(30-16(4)26)22(32-18)12-28-14(2)24/h7-10,17-22H,11-12H2,1-4H3/t17-,18-,19+,20+,21-,22-/m1/s1
InChIKeyFLTSGHLJCISSBH-KQFPAPQFSA-N
MW450.44 g/mol
LogP0.63
Rot. Bonds6

About [(2R,3S,6S)-3-acetyloxy-6-[2-[(2R,3S,6S)-3-acetyloxy-2-(acetyloxymethyl)-3,6-dihydro-2H-pyran-6-yl]ethynyl]-3,6-dihydro-2H-pyran-2-yl]methyl acetate

[(2R,3S,6S)-3-acetyloxy-6-[2-[(2R,3S,6S)-3-acetyloxy-2-(acetyloxymethyl)-3,6-dihydro-2H-pyran-6-yl]ethynyl]-3,6-dihydro-2H-pyran-2-yl]methyl acetate (PubChem CID 102382137) has the molecular formula C22H26O10 and a molecular weight of 450.44 g/mol. Its IUPAC name is [(2R,3S,6S)-3-acetyloxy-6-[2-[(2R,3S,6S)-3-acetyloxy-2-(acetyloxymethyl)-3,6-dihydro-2H-pyran-6-yl]ethynyl]-3,6-dihydro-2H-pyran-2-yl]methyl acetate.

Molecular Properties

Compound Name[(2R,3S,6S)-3-acetyloxy-6-[2-[(2R,3S,6S)-3-acetyloxy-2-(acetyloxymethyl)-3,6-dihydro-2H-pyran-6-yl]ethynyl]-3,6-dihydro-2H-pyran-2-yl]methyl acetate
PubChem CID102382137
Molecular FormulaC22H26O10
Molecular Weight450.44 g/mol
Exact Mass450.15
IUPAC Name[(2R,3S,6S)-3-acetyloxy-6-[2-[(2R,3S,6S)-3-acetyloxy-2-(acetyloxymethyl)-3,6-dihydro-2H-pyran-6-yl]ethynyl]-3,6-dihydro-2H-pyran-2-yl]methyl acetate
SMILESCC(=O)OC[C@H]1O[C@H](C#C[C@@H]2C=C[C@H](OC(C)=O)[C@@H](COC(C)=O)O2)C=C[C@@H]1OC(C)=O
InChIInChI=1S/C22H26O10/c1-13(23)27-11-21-19(29-15(3)25)9-7-17(31-21)5-6-18-8-10-20(30-16(4)26)22(32-18)12-28-14(2)24/h7-10,17-22H,11-12H2,1-4H3/t17-,18-,19+,20+,21-,22-/m1/s1
InChIKeyFLTSGHLJCISSBH-KQFPAPQFSA-N
XLogP0.63
TPSA123.66 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.44
LogP ≤ 50.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze [(2R,3S,6S)-3-acetyloxy-6-[2-[(2R,3S,6S)-3-acetyloxy-2-(acetyloxymethyl)-3,6-dihydro-2H-pyran-6-yl]ethynyl]-3,6-dihydro-2H-pyran-2-yl]methyl acetate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of [(2R,3S,6S)-3-acetyloxy-6-[2-[(2R,3S,6S)-3-acetyloxy-2-(acetyloxymethyl)-3,6-dihydro-2H-pyran-6-yl]ethynyl]-3,6-dihydro-2H-pyran-2-yl]methyl acetate?
The IUPAC name of [(2R,3S,6S)-3-acetyloxy-6-[2-[(2R,3S,6S)-3-acetyloxy-2-(acetyloxymethyl)-3,6-dihydro-2H-pyran-6-yl]ethynyl]-3,6-dihydro-2H-pyran-2-yl]methyl acetate (CID 102382137) is [(2R,3S,6S)-3-acetyloxy-6-[2-[(2R,3S,6S)-3-acetyloxy-2-(acetyloxymethyl)-3,6-dihydro-2H-pyran-6-yl]ethynyl]-3,6-dihydro-2H-pyran-2-yl]methyl acetate.
What is the SMILES notation for [(2R,3S,6S)-3-acetyloxy-6-[2-[(2R,3S,6S)-3-acetyloxy-2-(acetyloxymethyl)-3,6-dihydro-2H-pyran-6-yl]ethynyl]-3,6-dihydro-2H-pyran-2-yl]methyl acetate?
The canonical SMILES for [(2R,3S,6S)-3-acetyloxy-6-[2-[(2R,3S,6S)-3-acetyloxy-2-(acetyloxymethyl)-3,6-dihydro-2H-pyran-6-yl]ethynyl]-3,6-dihydro-2H-pyran-2-yl]methyl acetate is CC(=O)OC[C@H]1O[C@H](C#C[C@@H]2C=C[C@H](OC(C)=O)[C@@H](COC(C)=O)O2)C=C[C@@H]1OC(C)=O.
What is the InChIKey of [(2R,3S,6S)-3-acetyloxy-6-[2-[(2R,3S,6S)-3-acetyloxy-2-(acetyloxymethyl)-3,6-dihydro-2H-pyran-6-yl]ethynyl]-3,6-dihydro-2H-pyran-2-yl]methyl acetate?
The InChIKey is FLTSGHLJCISSBH-KQFPAPQFSA-N. The full InChI is InChI=1S/C22H26O10/c1-13(23)27-11-21-19(29-15(3)25)9-7-17(31-21)5-6-18-8-10-20(30-16(4)26)22(32-18)12-28-14(2)24/h7-10,17-22H,11-12H2,1-4H3/t17-,18-,19+,20+,21-,22-/m1/s1.
What are the key properties of [(2R,3S,6S)-3-acetyloxy-6-[2-[(2R,3S,6S)-3-acetyloxy-2-(acetyloxymethyl)-3,6-dihydro-2H-pyran-6-yl]ethynyl]-3,6-dihydro-2H-pyran-2-yl]methyl acetate?
[(2R,3S,6S)-3-acetyloxy-6-[2-[(2R,3S,6S)-3-acetyloxy-2-(acetyloxymethyl)-3,6-dihydro-2H-pyran-6-yl]ethynyl]-3,6-dihydro-2H-pyran-2-yl]methyl acetate has a molecular weight of 450.44 g/mol, XLogP of 0.63, 6 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3S,6S)-3-acetyloxy-6-[2-[(2R,3S,6S)-3-acetyloxy-2-(acetyloxymethyl)-3,6-dihydro-2H-pyran-6-yl]ethynyl]-3,6-dihydro-2H-pyran-2-yl]methyl acetate is sourced from PubChem (CID 102382137), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).