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

C15H20O9 — CID 142342544

IUPAC2-[(6R,7S,7aS)-6,7-diacetyloxy-2-oxo-3,3a,5,6,7,7a-hexahydrofuro[3,2-b]pyran-3-yl]ethyl acetate
SMILESCC(=O)OCCC1C(=O)O[C@H]2C1OC[C@@H](OC(C)=O)[C@@H]2OC(C)=O
InChIInChI=1S/C15H20O9/c1-7(16)20-5-4-10-12-14(24-15(10)19)13(23-9(3)18)11(6-21-12)22-8(2)17/h10-14H,4-6H2,1-3H3/t10?,11-,12?,13+,14+/m1/s1
InChIKeyXOCDCPDJSNRMGO-UTAXJDLNSA-N
MW344.32 g/mol
LogP-0.26
Rot. Bonds5

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

2-[(6R,7S,7aS)-6,7-diacetyloxy-2-oxo-3,3a,5,6,7,7a-hexahydrofuro[3,2-b]pyran-3-yl]ethyl acetate (PubChem CID 142342544) has the molecular formula C15H20O9 and a molecular weight of 344.32 g/mol. Its IUPAC name is 2-[(6R,7S,7aS)-6,7-diacetyloxy-2-oxo-3,3a,5,6,7,7a-hexahydrofuro[3,2-b]pyran-3-yl]ethyl acetate.

Molecular Properties

Compound Name2-[(6R,7S,7aS)-6,7-diacetyloxy-2-oxo-3,3a,5,6,7,7a-hexahydrofuro[3,2-b]pyran-3-yl]ethyl acetate
PubChem CID142342544
Molecular FormulaC15H20O9
Molecular Weight344.32 g/mol
Exact Mass344.11
IUPAC Name2-[(6R,7S,7aS)-6,7-diacetyloxy-2-oxo-3,3a,5,6,7,7a-hexahydrofuro[3,2-b]pyran-3-yl]ethyl acetate
SMILESCC(=O)OCCC1C(=O)O[C@H]2C1OC[C@@H](OC(C)=O)[C@@H]2OC(C)=O
InChIInChI=1S/C15H20O9/c1-7(16)20-5-4-10-12-14(24-15(10)19)13(23-9(3)18)11(6-21-12)22-8(2)17/h10-14H,4-6H2,1-3H3/t10?,11-,12?,13+,14+/m1/s1
InChIKeyXOCDCPDJSNRMGO-UTAXJDLNSA-N
XLogP-0.26
TPSA114.43 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds5
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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Related Compounds

6-(2,5-dioxooxolan-3-yl)-4-methyl-4,6,7,7a-tetrahydro-3aH-furo[3,4-c]pyran-1,3-dione
CID 198055
2-[(2R,3R,4S,5S,6R)-2-(acetyloxymethyl)-4,6-bis(carboxymethyl)-5-fluorooxan-3-yl]acetic acid
CID 151461850
methyl (1'S,4'aS,7'aR)-1'-methyl-3'-oxospiro[1,3-dioxolane-2,6'-1,4,4a,5,7,7a-hexahydrocyclopenta[c]pyran]-4'-carboxylate
CID 14467430
(4R)-4-hydroxy-3-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxolan-2-one
CID 91295556
[(1R,2S,2'R,3'R,4'S,5S,5'R)-3',4',5'-triacetyloxy-7-oxospiro[3,6-dioxabicyclo[3.2.1]octane-2,6'-oxane]-2'-yl]methyl acetate
CID 101498266
3-[(3aS,6R)-7-(carboxymethyl)-6-methoxy-2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-4-yl]propanoic acid
CID 134866360
methyl (2R,4S)-4-methoxy-4-[(2S,3S,5R)-3-methoxy-5-methyl-6-oxooxan-2-yl]-2-methylbutanoate
CID 134878102
[(2R,3R,4R,5S,6R)-3,4,5-triacetyloxy-6-[[(3R,4R,5R)-4-acetyloxy-2-oxo-5-(2-oxopropyl)oxan-3-yl]methyl]oxan-2-yl]methyl acetate
CID 134930823
diethyl 2-[(2S,3S,4R,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]propanedioate
CID 134931792
dimethyl 2-[(3R,4S,5R)-3,4,5,6-tetraacetyloxyhexyl]propanedioate
CID 134969981
(3aS,7aS)-3a,5,5-trimethyl-3,6,7,7a-tetrahydrofuro[3,2-b]pyran-2-one
CID 135036920
[(1S,2R,2'R,3'R,4'S,5'R)-3',4',5'-triacetyloxy-7-oxospiro[3,6-dioxabicyclo[3.2.1]octane-2,6'-oxane]-2'-yl]methyl acetate
CID 137303046

Frequently Asked Questions

What is the IUPAC name of 2-[(6R,7S,7aS)-6,7-diacetyloxy-2-oxo-3,3a,5,6,7,7a-hexahydrofuro[3,2-b]pyran-3-yl]ethyl acetate?
The IUPAC name of 2-[(6R,7S,7aS)-6,7-diacetyloxy-2-oxo-3,3a,5,6,7,7a-hexahydrofuro[3,2-b]pyran-3-yl]ethyl acetate (CID 142342544) is 2-[(6R,7S,7aS)-6,7-diacetyloxy-2-oxo-3,3a,5,6,7,7a-hexahydrofuro[3,2-b]pyran-3-yl]ethyl acetate.
What is the SMILES notation for 2-[(6R,7S,7aS)-6,7-diacetyloxy-2-oxo-3,3a,5,6,7,7a-hexahydrofuro[3,2-b]pyran-3-yl]ethyl acetate?
The canonical SMILES for 2-[(6R,7S,7aS)-6,7-diacetyloxy-2-oxo-3,3a,5,6,7,7a-hexahydrofuro[3,2-b]pyran-3-yl]ethyl acetate is CC(=O)OCCC1C(=O)O[C@H]2C1OC[C@@H](OC(C)=O)[C@@H]2OC(C)=O.
What is the InChIKey of 2-[(6R,7S,7aS)-6,7-diacetyloxy-2-oxo-3,3a,5,6,7,7a-hexahydrofuro[3,2-b]pyran-3-yl]ethyl acetate?
The InChIKey is XOCDCPDJSNRMGO-UTAXJDLNSA-N. The full InChI is InChI=1S/C15H20O9/c1-7(16)20-5-4-10-12-14(24-15(10)19)13(23-9(3)18)11(6-21-12)22-8(2)17/h10-14H,4-6H2,1-3H3/t10?,11-,12?,13+,14+/m1/s1.
What are the key properties of 2-[(6R,7S,7aS)-6,7-diacetyloxy-2-oxo-3,3a,5,6,7,7a-hexahydrofuro[3,2-b]pyran-3-yl]ethyl acetate?
2-[(6R,7S,7aS)-6,7-diacetyloxy-2-oxo-3,3a,5,6,7,7a-hexahydrofuro[3,2-b]pyran-3-yl]ethyl acetate has a molecular weight of 344.32 g/mol, XLogP of -0.26, 5 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(6R,7S,7aS)-6,7-diacetyloxy-2-oxo-3,3a,5,6,7,7a-hexahydrofuro[3,2-b]pyran-3-yl]ethyl acetate is sourced from PubChem (CID 142342544), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).