[(5S,6R,7S)-3,7-diacetyloxy-6-methyl-2-oxo-3,3a,5,6,7,7a-hexahydrofuro[3,2-b]pyran-5-yl]methyl acetate

C15H20O9 — CID 134515309

IUPAC[(5S,6R,7S)-3,7-diacetyloxy-6-methyl-2-oxo-3,3a,5,6,7,7a-hexahydrofuro[3,2-b]pyran-5-yl]methyl acetate
SMILESCC(=O)OC[C@H]1OC2C(OC(C)=O)C(=O)OC2[C@@H](OC(C)=O)[C@@H]1C
InChIInChI=1S/C15H20O9/c1-6-10(5-20-7(2)16)23-13-12(11(6)21-8(3)17)24-15(19)14(13)22-9(4)18/h6,10-14H,5H2,1-4H3/t6-,10-,11+,12?,13?,14?/m1/s1
InChIKeyZIYOHRBMAJNYIW-ZDMYXYMDSA-N
MW344.32 g/mol
LogP-0.26
Rot. Bonds4

About [(5S,6R,7S)-3,7-diacetyloxy-6-methyl-2-oxo-3,3a,5,6,7,7a-hexahydrofuro[3,2-b]pyran-5-yl]methyl acetate

[(5S,6R,7S)-3,7-diacetyloxy-6-methyl-2-oxo-3,3a,5,6,7,7a-hexahydrofuro[3,2-b]pyran-5-yl]methyl acetate (PubChem CID 134515309) has the molecular formula C15H20O9 and a molecular weight of 344.32 g/mol. Its IUPAC name is [(5S,6R,7S)-3,7-diacetyloxy-6-methyl-2-oxo-3,3a,5,6,7,7a-hexahydrofuro[3,2-b]pyran-5-yl]methyl acetate.

Molecular Properties

Compound Name[(5S,6R,7S)-3,7-diacetyloxy-6-methyl-2-oxo-3,3a,5,6,7,7a-hexahydrofuro[3,2-b]pyran-5-yl]methyl acetate
PubChem CID134515309
Molecular FormulaC15H20O9
Molecular Weight344.32 g/mol
Exact Mass344.11
IUPAC Name[(5S,6R,7S)-3,7-diacetyloxy-6-methyl-2-oxo-3,3a,5,6,7,7a-hexahydrofuro[3,2-b]pyran-5-yl]methyl acetate
SMILESCC(=O)OC[C@H]1OC2C(OC(C)=O)C(=O)OC2[C@@H](OC(C)=O)[C@@H]1C
InChIInChI=1S/C15H20O9/c1-6-10(5-20-7(2)16)23-13-12(11(6)21-8(3)17)24-15(19)14(13)22-9(4)18/h6,10-14H,5H2,1-4H3/t6-,10-,11+,12?,13?,14?/m1/s1
InChIKeyZIYOHRBMAJNYIW-ZDMYXYMDSA-N
XLogP-0.26
TPSA114.43 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.32
LogP ≤ 5-0.26
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 [(5S,6R,7S)-3,7-diacetyloxy-6-methyl-2-oxo-3,3a,5,6,7,7a-hexahydrofuro[3,2-b]pyran-5-yl]methyl acetate?
The IUPAC name of [(5S,6R,7S)-3,7-diacetyloxy-6-methyl-2-oxo-3,3a,5,6,7,7a-hexahydrofuro[3,2-b]pyran-5-yl]methyl acetate (CID 134515309) is [(5S,6R,7S)-3,7-diacetyloxy-6-methyl-2-oxo-3,3a,5,6,7,7a-hexahydrofuro[3,2-b]pyran-5-yl]methyl acetate.
What is the SMILES notation for [(5S,6R,7S)-3,7-diacetyloxy-6-methyl-2-oxo-3,3a,5,6,7,7a-hexahydrofuro[3,2-b]pyran-5-yl]methyl acetate?
The canonical SMILES for [(5S,6R,7S)-3,7-diacetyloxy-6-methyl-2-oxo-3,3a,5,6,7,7a-hexahydrofuro[3,2-b]pyran-5-yl]methyl acetate is CC(=O)OC[C@H]1OC2C(OC(C)=O)C(=O)OC2[C@@H](OC(C)=O)[C@@H]1C.
What is the InChIKey of [(5S,6R,7S)-3,7-diacetyloxy-6-methyl-2-oxo-3,3a,5,6,7,7a-hexahydrofuro[3,2-b]pyran-5-yl]methyl acetate?
The InChIKey is ZIYOHRBMAJNYIW-ZDMYXYMDSA-N. The full InChI is InChI=1S/C15H20O9/c1-6-10(5-20-7(2)16)23-13-12(11(6)21-8(3)17)24-15(19)14(13)22-9(4)18/h6,10-14H,5H2,1-4H3/t6-,10-,11+,12?,13?,14?/m1/s1.
What are the key properties of [(5S,6R,7S)-3,7-diacetyloxy-6-methyl-2-oxo-3,3a,5,6,7,7a-hexahydrofuro[3,2-b]pyran-5-yl]methyl acetate?
[(5S,6R,7S)-3,7-diacetyloxy-6-methyl-2-oxo-3,3a,5,6,7,7a-hexahydrofuro[3,2-b]pyran-5-yl]methyl acetate has a molecular weight of 344.32 g/mol, XLogP of -0.26, 4 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [(5S,6R,7S)-3,7-diacetyloxy-6-methyl-2-oxo-3,3a,5,6,7,7a-hexahydrofuro[3,2-b]pyran-5-yl]methyl acetate is sourced from PubChem (CID 134515309), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).