methyl 3-[(3aR,6aR)-2-oxo-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-6-yl]propanoate

C11H16O4 — CID 134979225

IUPACmethyl 3-[(3aR,6aR)-2-oxo-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-6-yl]propanoate
SMILESCOC(=O)CCC1CC[C@@H]2CC(=O)O[C@H]12
InChIInChI=1S/C11H16O4/c1-14-9(12)5-4-7-2-3-8-6-10(13)15-11(7)8/h7-8,11H,2-6H2,1H3/t7?,8-,11-/m1/s1
InChIKeyCJTCWHJWHQVLKC-XLQYWTITSA-N
MW212.24 g/mol
LogP1.28
Rot. Bonds3

About methyl 3-[(3aR,6aR)-2-oxo-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-6-yl]propanoate

methyl 3-[(3aR,6aR)-2-oxo-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-6-yl]propanoate (PubChem CID 134979225) has the molecular formula C11H16O4 and a molecular weight of 212.24 g/mol. Its IUPAC name is methyl 3-[(3aR,6aR)-2-oxo-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-6-yl]propanoate.

Molecular Properties

Compound Namemethyl 3-[(3aR,6aR)-2-oxo-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-6-yl]propanoate
PubChem CID134979225
Molecular FormulaC11H16O4
Molecular Weight212.24 g/mol
Exact Mass212.10
IUPAC Namemethyl 3-[(3aR,6aR)-2-oxo-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-6-yl]propanoate
SMILESCOC(=O)CCC1CC[C@@H]2CC(=O)O[C@H]12
InChIInChI=1S/C11H16O4/c1-14-9(12)5-4-7-2-3-8-6-10(13)15-11(7)8/h7-8,11H,2-6H2,1H3/t7?,8-,11-/m1/s1
InChIKeyCJTCWHJWHQVLKC-XLQYWTITSA-N
XLogP1.28
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500212.24
LogP ≤ 51.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze methyl 3-[(3aR,6aR)-2-oxo-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-6-yl]propanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(3R,3aR,6aS)-3-(3-methoxypropyl)-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one
CID 44523416
((3aR,4S,5R,6aS)-5-Acetoxy-2-oxohexahydro-2H-cyclopenta[b]furan-4-yl)methyl acetate
CID 363762
methyl 2-[(3aR,4S,6aS)-2-oxo-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-4-yl]acetate
CID 11030779
[(3aR,4S,5R,6aS)-4-(methoxymethyl)-2-oxo-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-5-yl] acetate
CID 11183771
(3aR,4S,5R,6aS)-Hexahydro-5-methoxy-4-(methoxymethyl)-2H-cyclopentafuran-2-one
CID 25020818
(3aS,5S,6aS)-2-oxo-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-5-carboxylic acid
CID 164674748
3-(3-Methoxypropyl)-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one
CID 45480934
1-[(2-Fluoro-2-methylbutoxy)methyl]-5-methyl-1,3a,4,5,6,6a-hexahydrocyclopenta[c]furan-3-one
CID 91003024
4-((Acetyloxy)methyl)-2-oxohexahydro-2H-cyclopenta[b]furan-5-yl acetate
CID 494700
(3aS,4R,5S,6aR)-5-(Acetyloxy)-4-((acetyloxy)methyl)hexahydro-2H-cyclopenta(b)furan-2-one
CID 58620334
Methyl 3-(2-ethoxycyclopentyl)propanoate
CID 12812364
(3Ar,4r,5s,6as)-4-[(acetyloxy)methyl]-1-oxo-hexahydro-1h-cyclopenta[c]furan-5-yl acetate
CID 129759863

Frequently Asked Questions

What is the IUPAC name of methyl 3-[(3aR,6aR)-2-oxo-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-6-yl]propanoate?
The IUPAC name of methyl 3-[(3aR,6aR)-2-oxo-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-6-yl]propanoate (CID 134979225) is methyl 3-[(3aR,6aR)-2-oxo-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-6-yl]propanoate.
What is the SMILES notation for methyl 3-[(3aR,6aR)-2-oxo-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-6-yl]propanoate?
The canonical SMILES for methyl 3-[(3aR,6aR)-2-oxo-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-6-yl]propanoate is COC(=O)CCC1CC[C@@H]2CC(=O)O[C@H]12.
What is the InChIKey of methyl 3-[(3aR,6aR)-2-oxo-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-6-yl]propanoate?
The InChIKey is CJTCWHJWHQVLKC-XLQYWTITSA-N. The full InChI is InChI=1S/C11H16O4/c1-14-9(12)5-4-7-2-3-8-6-10(13)15-11(7)8/h7-8,11H,2-6H2,1H3/t7?,8-,11-/m1/s1.
What are the key properties of methyl 3-[(3aR,6aR)-2-oxo-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-6-yl]propanoate?
methyl 3-[(3aR,6aR)-2-oxo-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-6-yl]propanoate has a molecular weight of 212.24 g/mol, XLogP of 1.28, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[(3aR,6aR)-2-oxo-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-6-yl]propanoate is sourced from PubChem (CID 134979225), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).