[(2R,3S,6S)-6-[5-[(2S,3R,6R)-3-acetyloxy-2-methyl-3,6-dihydro-2H-pyran-6-yl]-2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-yl]-2-methyl-3,6-dihydro-2H-pyran-3-yl] acetate

C22H28O10 — CID 10389145

IUPAC[(2R,3S,6S)-6-[5-[(2S,3R,6R)-3-acetyloxy-2-methyl-3,6-dihydro-2H-pyran-6-yl]-2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-yl]-2-methyl-3,6-dihydro-2H-pyran-3-yl] acetate
SMILESCC(=O)O[C@H]1C=C[C@@H](C2([C@H]3C=C[C@@H](OC(C)=O)[C@H](C)O3)C(=O)OC(C)(C)OC2=O)O[C@@H]1C
InChIInChI=1S/C22H28O10/c1-11-15(29-13(3)23)7-9-17(27-11)22(19(25)31-21(5,6)32-20(22)26)18-10-8-16(12(2)28-18)30-14(4)24/h7-12,15-18H,1-6H3/t11-,12+,15+,16-,17+,18-
InChIKeyKRNFREPYRXQCAV-PUQNQXMMSA-N
MW452.46 g/mol
LogP1.36
Rot. Bonds4

About [(2R,3S,6S)-6-[5-[(2S,3R,6R)-3-acetyloxy-2-methyl-3,6-dihydro-2H-pyran-6-yl]-2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-yl]-2-methyl-3,6-dihydro-2H-pyran-3-yl] acetate

[(2R,3S,6S)-6-[5-[(2S,3R,6R)-3-acetyloxy-2-methyl-3,6-dihydro-2H-pyran-6-yl]-2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-yl]-2-methyl-3,6-dihydro-2H-pyran-3-yl] acetate (PubChem CID 10389145) has the molecular formula C22H28O10 and a molecular weight of 452.46 g/mol. Its IUPAC name is [(2R,3S,6S)-6-[5-[(2S,3R,6R)-3-acetyloxy-2-methyl-3,6-dihydro-2H-pyran-6-yl]-2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-yl]-2-methyl-3,6-dihydro-2H-pyran-3-yl] acetate.

Molecular Properties

Compound Name[(2R,3S,6S)-6-[5-[(2S,3R,6R)-3-acetyloxy-2-methyl-3,6-dihydro-2H-pyran-6-yl]-2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-yl]-2-methyl-3,6-dihydro-2H-pyran-3-yl] acetate
PubChem CID10389145
Molecular FormulaC22H28O10
Molecular Weight452.46 g/mol
Exact Mass452.17
IUPAC Name[(2R,3S,6S)-6-[5-[(2S,3R,6R)-3-acetyloxy-2-methyl-3,6-dihydro-2H-pyran-6-yl]-2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-yl]-2-methyl-3,6-dihydro-2H-pyran-3-yl] acetate
SMILESCC(=O)O[C@H]1C=C[C@@H](C2([C@H]3C=C[C@@H](OC(C)=O)[C@H](C)O3)C(=O)OC(C)(C)OC2=O)O[C@@H]1C
InChIInChI=1S/C22H28O10/c1-11-15(29-13(3)23)7-9-17(27-11)22(19(25)31-21(5,6)32-20(22)26)18-10-8-16(12(2)28-18)30-14(4)24/h7-12,15-18H,1-6H3/t11-,12+,15+,16-,17+,18-
InChIKeyKRNFREPYRXQCAV-PUQNQXMMSA-N
XLogP1.36
TPSA123.66 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.46
LogP ≤ 51.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze [(2R,3S,6S)-6-[5-[(2S,3R,6R)-3-acetyloxy-2-methyl-3,6-dihydro-2H-pyran-6-yl]-2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-yl]-2-methyl-3,6-dihydro-2H-pyran-3-yl] acetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(2R,3S,6S)-6-[5-[(2S,3R,6R)-3-acetyloxy-2-methyl-3,6-dihydro-2H-pyran-6-yl]-2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-yl]-2-methyl-3,6-dihydro-2H-pyran-3-yl] acetate?
The IUPAC name of [(2R,3S,6S)-6-[5-[(2S,3R,6R)-3-acetyloxy-2-methyl-3,6-dihydro-2H-pyran-6-yl]-2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-yl]-2-methyl-3,6-dihydro-2H-pyran-3-yl] acetate (CID 10389145) is [(2R,3S,6S)-6-[5-[(2S,3R,6R)-3-acetyloxy-2-methyl-3,6-dihydro-2H-pyran-6-yl]-2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-yl]-2-methyl-3,6-dihydro-2H-pyran-3-yl] acetate.
What is the SMILES notation for [(2R,3S,6S)-6-[5-[(2S,3R,6R)-3-acetyloxy-2-methyl-3,6-dihydro-2H-pyran-6-yl]-2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-yl]-2-methyl-3,6-dihydro-2H-pyran-3-yl] acetate?
The canonical SMILES for [(2R,3S,6S)-6-[5-[(2S,3R,6R)-3-acetyloxy-2-methyl-3,6-dihydro-2H-pyran-6-yl]-2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-yl]-2-methyl-3,6-dihydro-2H-pyran-3-yl] acetate is CC(=O)O[C@H]1C=C[C@@H](C2([C@H]3C=C[C@@H](OC(C)=O)[C@H](C)O3)C(=O)OC(C)(C)OC2=O)O[C@@H]1C.
What is the InChIKey of [(2R,3S,6S)-6-[5-[(2S,3R,6R)-3-acetyloxy-2-methyl-3,6-dihydro-2H-pyran-6-yl]-2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-yl]-2-methyl-3,6-dihydro-2H-pyran-3-yl] acetate?
The InChIKey is KRNFREPYRXQCAV-PUQNQXMMSA-N. The full InChI is InChI=1S/C22H28O10/c1-11-15(29-13(3)23)7-9-17(27-11)22(19(25)31-21(5,6)32-20(22)26)18-10-8-16(12(2)28-18)30-14(4)24/h7-12,15-18H,1-6H3/t11-,12+,15+,16-,17+,18-.
What are the key properties of [(2R,3S,6S)-6-[5-[(2S,3R,6R)-3-acetyloxy-2-methyl-3,6-dihydro-2H-pyran-6-yl]-2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-yl]-2-methyl-3,6-dihydro-2H-pyran-3-yl] acetate?
[(2R,3S,6S)-6-[5-[(2S,3R,6R)-3-acetyloxy-2-methyl-3,6-dihydro-2H-pyran-6-yl]-2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-yl]-2-methyl-3,6-dihydro-2H-pyran-3-yl] acetate has a molecular weight of 452.46 g/mol, XLogP of 1.36, 4 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3S,6S)-6-[5-[(2S,3R,6R)-3-acetyloxy-2-methyl-3,6-dihydro-2H-pyran-6-yl]-2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-yl]-2-methyl-3,6-dihydro-2H-pyran-3-yl] acetate is sourced from PubChem (CID 10389145), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).