[(5S,7aR)-3,5-dimethyl-2-oxo-3,3a,5,6,7,7a-hexahydrofuro[3,2-b]pyran-6-yl] acetate

C11H16O5 — CID 142342499

IUPAC[(5S,7aR)-3,5-dimethyl-2-oxo-3,3a,5,6,7,7a-hexahydrofuro[3,2-b]pyran-6-yl] acetate
SMILESCC(=O)OC1C[C@H]2OC(=O)C(C)C2O[C@H]1C
InChIInChI=1S/C11H16O5/c1-5-10-9(16-11(5)13)4-8(6(2)14-10)15-7(3)12/h5-6,8-10H,4H2,1-3H3/t5?,6-,8?,9+,10?/m0/s1
InChIKeyOBUMHGAQMMIEJL-VNSGFXFVSA-N
MW228.24 g/mol
LogP0.66
Rot. Bonds1

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

[(5S,7aR)-3,5-dimethyl-2-oxo-3,3a,5,6,7,7a-hexahydrofuro[3,2-b]pyran-6-yl] acetate (PubChem CID 142342499) has the molecular formula C11H16O5 and a molecular weight of 228.24 g/mol. Its IUPAC name is [(5S,7aR)-3,5-dimethyl-2-oxo-3,3a,5,6,7,7a-hexahydrofuro[3,2-b]pyran-6-yl] acetate.

Molecular Properties

Compound Name[(5S,7aR)-3,5-dimethyl-2-oxo-3,3a,5,6,7,7a-hexahydrofuro[3,2-b]pyran-6-yl] acetate
PubChem CID142342499
Molecular FormulaC11H16O5
Molecular Weight228.24 g/mol
Exact Mass228.10
IUPAC Name[(5S,7aR)-3,5-dimethyl-2-oxo-3,3a,5,6,7,7a-hexahydrofuro[3,2-b]pyran-6-yl] acetate
SMILESCC(=O)OC1C[C@H]2OC(=O)C(C)C2O[C@H]1C
InChIInChI=1S/C11H16O5/c1-5-10-9(16-11(5)13)4-8(6(2)14-10)15-7(3)12/h5-6,8-10H,4H2,1-3H3/t5?,6-,8?,9+,10?/m0/s1
InChIKeyOBUMHGAQMMIEJL-VNSGFXFVSA-N
XLogP0.66
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.24
LogP ≤ 50.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze [(5S,7aR)-3,5-dimethyl-2-oxo-3,3a,5,6,7,7a-hexahydrofuro[3,2-b]pyran-6-yl] acetate with MolForge

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Related Compounds

(3R,4aS,7aS)-3-hexadecyl-3,4a-dimethyl-7,7a-dihydro-4H-furo[3,2-c][1,2]dioxin-6-one
CID 52944481
[(2S,3S,4S)-4-hexadecyl-2-methyl-5-oxooxolan-3-yl] acetate
CID 14188593
[(2S,3S,4S)-2-methyl-5-oxo-4-tetradecyloxolan-3-yl] acetate
CID 14188595
Diethyl tetrahydrofurfurylmalonate
CID 3015896
1,3-Dimethyl 2-((tetrahydro-2-furanyl)methyl)propanedioate
CID 15730339
methyl (2R,3S,5S)-2-(3-methoxy-3-oxopropyl)-5-propyloxolane-3-carboxylate
CID 137640565
[(2R,3S,4R)-2-methyl-5-oxo-4-tetradecyloxolan-3-yl] acetate
CID 21773790
[(2S,3R,4S)-4-hexadecyl-2-methyl-5-oxooxolan-3-yl] acetate
CID 101421022
(3S,4aS,7aS)-3-Hexadecyl-3,4a-dimethyltetrahydrofuro[3,2-c][1,2]dioxin-6(3H)-one
CID 49831496
(+)-Blastmycinone
CID 10999679
Ethyl 2-oxooctahydro-1-benzofuran-3-carboxylate
CID 278447
(3aS,5R,7aS)-5-methyl-3,3a,5,6,7,7a-hexahydrofuro[3,2-b]pyran-2-one
CID 11789446

Frequently Asked Questions

What is the IUPAC name of [(5S,7aR)-3,5-dimethyl-2-oxo-3,3a,5,6,7,7a-hexahydrofuro[3,2-b]pyran-6-yl] acetate?
The IUPAC name of [(5S,7aR)-3,5-dimethyl-2-oxo-3,3a,5,6,7,7a-hexahydrofuro[3,2-b]pyran-6-yl] acetate (CID 142342499) is [(5S,7aR)-3,5-dimethyl-2-oxo-3,3a,5,6,7,7a-hexahydrofuro[3,2-b]pyran-6-yl] acetate.
What is the SMILES notation for [(5S,7aR)-3,5-dimethyl-2-oxo-3,3a,5,6,7,7a-hexahydrofuro[3,2-b]pyran-6-yl] acetate?
The canonical SMILES for [(5S,7aR)-3,5-dimethyl-2-oxo-3,3a,5,6,7,7a-hexahydrofuro[3,2-b]pyran-6-yl] acetate is CC(=O)OC1C[C@H]2OC(=O)C(C)C2O[C@H]1C.
What is the InChIKey of [(5S,7aR)-3,5-dimethyl-2-oxo-3,3a,5,6,7,7a-hexahydrofuro[3,2-b]pyran-6-yl] acetate?
The InChIKey is OBUMHGAQMMIEJL-VNSGFXFVSA-N. The full InChI is InChI=1S/C11H16O5/c1-5-10-9(16-11(5)13)4-8(6(2)14-10)15-7(3)12/h5-6,8-10H,4H2,1-3H3/t5?,6-,8?,9+,10?/m0/s1.
What are the key properties of [(5S,7aR)-3,5-dimethyl-2-oxo-3,3a,5,6,7,7a-hexahydrofuro[3,2-b]pyran-6-yl] acetate?
[(5S,7aR)-3,5-dimethyl-2-oxo-3,3a,5,6,7,7a-hexahydrofuro[3,2-b]pyran-6-yl] acetate has a molecular weight of 228.24 g/mol, XLogP of 0.66, 1 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(5S,7aR)-3,5-dimethyl-2-oxo-3,3a,5,6,7,7a-hexahydrofuro[3,2-b]pyran-6-yl] acetate is sourced from PubChem (CID 142342499), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).