[(2S,3R,4R,4aS,7R,8S,8aS)-3-hydroxy-2,4,7,8a-tetramethyl-6-oxo-2,3,4,4a,7,8-hexahydropyrano[3,2-b]pyran-8-yl] acetate

C14H22O6 — CID 11529345

IUPAC[(2S,3R,4R,4aS,7R,8S,8aS)-3-hydroxy-2,4,7,8a-tetramethyl-6-oxo-2,3,4,4a,7,8-hexahydropyrano[3,2-b]pyran-8-yl] acetate
SMILESCC(=O)O[C@H]1[C@@H](C)C(=O)O[C@H]2[C@H](C)[C@@H](O)[C@H](C)O[C@@]21C
InChIInChI=1S/C14H22O6/c1-6-10(16)8(3)20-14(5)11(6)19-13(17)7(2)12(14)18-9(4)15/h6-8,10-12,16H,1-5H3/t6-,7-,8+,10-,11+,12+,14+/m1/s1
InChIKeyLWOSIIPXAIJGAY-XXVCXOIQSA-N
MW286.32 g/mol
LogP0.65
Rot. Bonds1

About [(2S,3R,4R,4aS,7R,8S,8aS)-3-hydroxy-2,4,7,8a-tetramethyl-6-oxo-2,3,4,4a,7,8-hexahydropyrano[3,2-b]pyran-8-yl] acetate

[(2S,3R,4R,4aS,7R,8S,8aS)-3-hydroxy-2,4,7,8a-tetramethyl-6-oxo-2,3,4,4a,7,8-hexahydropyrano[3,2-b]pyran-8-yl] acetate (PubChem CID 11529345) has the molecular formula C14H22O6 and a molecular weight of 286.32 g/mol. Its IUPAC name is [(2S,3R,4R,4aS,7R,8S,8aS)-3-hydroxy-2,4,7,8a-tetramethyl-6-oxo-2,3,4,4a,7,8-hexahydropyrano[3,2-b]pyran-8-yl] acetate.

Molecular Properties

Compound Name[(2S,3R,4R,4aS,7R,8S,8aS)-3-hydroxy-2,4,7,8a-tetramethyl-6-oxo-2,3,4,4a,7,8-hexahydropyrano[3,2-b]pyran-8-yl] acetate
PubChem CID11529345
Molecular FormulaC14H22O6
Molecular Weight286.32 g/mol
Exact Mass286.14
IUPAC Name[(2S,3R,4R,4aS,7R,8S,8aS)-3-hydroxy-2,4,7,8a-tetramethyl-6-oxo-2,3,4,4a,7,8-hexahydropyrano[3,2-b]pyran-8-yl] acetate
SMILESCC(=O)O[C@H]1[C@@H](C)C(=O)O[C@H]2[C@H](C)[C@@H](O)[C@H](C)O[C@@]21C
InChIInChI=1S/C14H22O6/c1-6-10(16)8(3)20-14(5)11(6)19-13(17)7(2)12(14)18-9(4)15/h6-8,10-12,16H,1-5H3/t6-,7-,8+,10-,11+,12+,14+/m1/s1
InChIKeyLWOSIIPXAIJGAY-XXVCXOIQSA-N
XLogP0.65
TPSA82.06 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.32
LogP ≤ 50.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze [(2S,3R,4R,4aS,7R,8S,8aS)-3-hydroxy-2,4,7,8a-tetramethyl-6-oxo-2,3,4,4a,7,8-hexahydropyrano[3,2-b]pyran-8-yl] acetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(2S,3R,4R,4aS,7R,8S,8aS)-3-hydroxy-2,4,7,8a-tetramethyl-6-oxo-2,3,4,4a,7,8-hexahydropyrano[3,2-b]pyran-8-yl] acetate?
The IUPAC name of [(2S,3R,4R,4aS,7R,8S,8aS)-3-hydroxy-2,4,7,8a-tetramethyl-6-oxo-2,3,4,4a,7,8-hexahydropyrano[3,2-b]pyran-8-yl] acetate (CID 11529345) is [(2S,3R,4R,4aS,7R,8S,8aS)-3-hydroxy-2,4,7,8a-tetramethyl-6-oxo-2,3,4,4a,7,8-hexahydropyrano[3,2-b]pyran-8-yl] acetate.
What is the SMILES notation for [(2S,3R,4R,4aS,7R,8S,8aS)-3-hydroxy-2,4,7,8a-tetramethyl-6-oxo-2,3,4,4a,7,8-hexahydropyrano[3,2-b]pyran-8-yl] acetate?
The canonical SMILES for [(2S,3R,4R,4aS,7R,8S,8aS)-3-hydroxy-2,4,7,8a-tetramethyl-6-oxo-2,3,4,4a,7,8-hexahydropyrano[3,2-b]pyran-8-yl] acetate is CC(=O)O[C@H]1[C@@H](C)C(=O)O[C@H]2[C@H](C)[C@@H](O)[C@H](C)O[C@@]21C.
What is the InChIKey of [(2S,3R,4R,4aS,7R,8S,8aS)-3-hydroxy-2,4,7,8a-tetramethyl-6-oxo-2,3,4,4a,7,8-hexahydropyrano[3,2-b]pyran-8-yl] acetate?
The InChIKey is LWOSIIPXAIJGAY-XXVCXOIQSA-N. The full InChI is InChI=1S/C14H22O6/c1-6-10(16)8(3)20-14(5)11(6)19-13(17)7(2)12(14)18-9(4)15/h6-8,10-12,16H,1-5H3/t6-,7-,8+,10-,11+,12+,14+/m1/s1.
What are the key properties of [(2S,3R,4R,4aS,7R,8S,8aS)-3-hydroxy-2,4,7,8a-tetramethyl-6-oxo-2,3,4,4a,7,8-hexahydropyrano[3,2-b]pyran-8-yl] acetate?
[(2S,3R,4R,4aS,7R,8S,8aS)-3-hydroxy-2,4,7,8a-tetramethyl-6-oxo-2,3,4,4a,7,8-hexahydropyrano[3,2-b]pyran-8-yl] acetate has a molecular weight of 286.32 g/mol, XLogP of 0.65, 1 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,3R,4R,4aS,7R,8S,8aS)-3-hydroxy-2,4,7,8a-tetramethyl-6-oxo-2,3,4,4a,7,8-hexahydropyrano[3,2-b]pyran-8-yl] acetate is sourced from PubChem (CID 11529345), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).