[(3R,3aR,6R,6aR)-3-acetyloxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] 4-chloro-4-oxobutanoate

C12H15ClO7 — CID 144610416

IUPAC[(3R,3aR,6R,6aR)-3-acetyloxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] 4-chloro-4-oxobutanoate
SMILESCC(=O)O[C@@H]1CO[C@H]2[C@@H]1OC[C@H]2OC(=O)CCC(=O)Cl
InChIInChI=1S/C12H15ClO7/c1-6(14)19-7-4-17-12-8(5-18-11(7)12)20-10(16)3-2-9(13)15/h7-8,11-12H,2-5H2,1H3/t7-,8-,11-,12-/m1/s1
InChIKeyYPRBZYRUGAGPMJ-GAJNKVMBSA-N
MW306.70 g/mol
LogP0.17
Rot. Bonds5

About [(3R,3aR,6R,6aR)-3-acetyloxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] 4-chloro-4-oxobutanoate

[(3R,3aR,6R,6aR)-3-acetyloxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] 4-chloro-4-oxobutanoate (PubChem CID 144610416) has the molecular formula C12H15ClO7 and a molecular weight of 306.70 g/mol. Its IUPAC name is [(3R,3aR,6R,6aR)-3-acetyloxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] 4-chloro-4-oxobutanoate.

Molecular Properties

Compound Name[(3R,3aR,6R,6aR)-3-acetyloxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] 4-chloro-4-oxobutanoate
PubChem CID144610416
Molecular FormulaC12H15ClO7
Molecular Weight306.70 g/mol
Exact Mass306.05
IUPAC Name[(3R,3aR,6R,6aR)-3-acetyloxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] 4-chloro-4-oxobutanoate
SMILESCC(=O)O[C@@H]1CO[C@H]2[C@@H]1OC[C@H]2OC(=O)CCC(=O)Cl
InChIInChI=1S/C12H15ClO7/c1-6(14)19-7-4-17-12-8(5-18-11(7)12)20-10(16)3-2-9(13)15/h7-8,11-12H,2-5H2,1H3/t7-,8-,11-,12-/m1/s1
InChIKeyYPRBZYRUGAGPMJ-GAJNKVMBSA-N
XLogP0.17
TPSA88.13 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.70
LogP ≤ 50.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acid_halide', 'substructure': 'N/A'}

Analyze [(3R,3aR,6R,6aR)-3-acetyloxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] 4-chloro-4-oxobutanoate with MolForge

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Related Compounds

[6-(4-oxopentanoyloxy)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl] 4-oxopentanoate
CID 59456178
4-[[(3S,3aR,6R,6aR)-6-(3-carboxypropanoyloxy)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl]oxy]-4-oxobutanoic acid
CID 90139075
[(3S,3aR,6R,6aR)-6-carbamoyloxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl] acetate
CID 118973915
4-[[(3R,3aR,6S,6aR)-6-[4-[[(3S,3aR,6R,6aS)-3-methyl-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]oxy]-4-oxobutanoyl]oxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl]oxy]-4-oxobutanoic acid
CID 122693380
(3-butanoyloxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl) pentanoate
CID 77273169
[(3R,3aR,6R,6aR)-6-(3-cyanatopropanoyloxy)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl] 3-cyanatopropanoate;ethane
CID 144610427
5-[[(3S,3aR,6S,6aR)-3-(5-oxohexanoyloxy)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]oxy]-5-oxopentanoic acid
CID 118404310
[(3S,3aR,6R,6aS)-6-nitrooxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl] acetate
CID 11183884
[(3R,3aR,6S,6aS)-6-nitrooxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl] acetate
CID 22862650
4-[[(3S,3aR,6S,6aR)-3-hydroxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]oxy]-4-oxobutanoic acid
CID 122693374
[(3S,3aR,6S,6aR)-6-(3-cyanatopropanoyloxy)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl] 3-cyanatopropanoate
CID 126510474
(6-carbonochloridoyloxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl) carbonochloridate
CID 12894109

Frequently Asked Questions

What is the IUPAC name of [(3R,3aR,6R,6aR)-3-acetyloxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] 4-chloro-4-oxobutanoate?
The IUPAC name of [(3R,3aR,6R,6aR)-3-acetyloxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] 4-chloro-4-oxobutanoate (CID 144610416) is [(3R,3aR,6R,6aR)-3-acetyloxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] 4-chloro-4-oxobutanoate.
What is the SMILES notation for [(3R,3aR,6R,6aR)-3-acetyloxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] 4-chloro-4-oxobutanoate?
The canonical SMILES for [(3R,3aR,6R,6aR)-3-acetyloxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] 4-chloro-4-oxobutanoate is CC(=O)O[C@@H]1CO[C@H]2[C@@H]1OC[C@H]2OC(=O)CCC(=O)Cl.
What is the InChIKey of [(3R,3aR,6R,6aR)-3-acetyloxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] 4-chloro-4-oxobutanoate?
The InChIKey is YPRBZYRUGAGPMJ-GAJNKVMBSA-N. The full InChI is InChI=1S/C12H15ClO7/c1-6(14)19-7-4-17-12-8(5-18-11(7)12)20-10(16)3-2-9(13)15/h7-8,11-12H,2-5H2,1H3/t7-,8-,11-,12-/m1/s1.
What are the key properties of [(3R,3aR,6R,6aR)-3-acetyloxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] 4-chloro-4-oxobutanoate?
[(3R,3aR,6R,6aR)-3-acetyloxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] 4-chloro-4-oxobutanoate has a molecular weight of 306.70 g/mol, XLogP of 0.17, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R,3aR,6R,6aR)-3-acetyloxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] 4-chloro-4-oxobutanoate is sourced from PubChem (CID 144610416), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).