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

C10H14O4 — CID 11030779

IUPACmethyl 2-[(3aR,4S,6aS)-2-oxo-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-4-yl]acetate
SMILESCOC(=O)C[C@@H]1CC[C@@H]2OC(=O)C[C@H]12
InChIInChI=1S/C10H14O4/c1-13-9(11)4-6-2-3-8-7(6)5-10(12)14-8/h6-8H,2-5H2,1H3/t6-,7+,8-/m0/s1
InChIKeyHRGKAPSDMYPBKN-RNJXMRFFSA-N
MW198.22 g/mol
LogP0.89
Rot. Bonds2

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

methyl 2-[(3aR,4S,6aS)-2-oxo-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-4-yl]acetate (PubChem CID 11030779) has the molecular formula C10H14O4 and a molecular weight of 198.22 g/mol. Its IUPAC name is methyl 2-[(3aR,4S,6aS)-2-oxo-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-4-yl]acetate.

Molecular Properties

Compound Namemethyl 2-[(3aR,4S,6aS)-2-oxo-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-4-yl]acetate
PubChem CID11030779
Molecular FormulaC10H14O4
Molecular Weight198.22 g/mol
Exact Mass198.09
IUPAC Namemethyl 2-[(3aR,4S,6aS)-2-oxo-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-4-yl]acetate
SMILESCOC(=O)C[C@@H]1CC[C@@H]2OC(=O)C[C@H]12
InChIInChI=1S/C10H14O4/c1-13-9(11)4-6-2-3-8-7(6)5-10(12)14-8/h6-8H,2-5H2,1H3/t6-,7+,8-/m0/s1
InChIKeyHRGKAPSDMYPBKN-RNJXMRFFSA-N
XLogP0.89
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500198.22
LogP ≤ 50.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[(3aR,4S,6aS)-2-oxo-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-4-yl]acetate?
The IUPAC name of methyl 2-[(3aR,4S,6aS)-2-oxo-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-4-yl]acetate (CID 11030779) is methyl 2-[(3aR,4S,6aS)-2-oxo-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-4-yl]acetate.
What is the SMILES notation for methyl 2-[(3aR,4S,6aS)-2-oxo-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-4-yl]acetate?
The canonical SMILES for methyl 2-[(3aR,4S,6aS)-2-oxo-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-4-yl]acetate is COC(=O)C[C@@H]1CC[C@@H]2OC(=O)C[C@H]12.
What is the InChIKey of methyl 2-[(3aR,4S,6aS)-2-oxo-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-4-yl]acetate?
The InChIKey is HRGKAPSDMYPBKN-RNJXMRFFSA-N. The full InChI is InChI=1S/C10H14O4/c1-13-9(11)4-6-2-3-8-7(6)5-10(12)14-8/h6-8H,2-5H2,1H3/t6-,7+,8-/m0/s1.
What are the key properties of methyl 2-[(3aR,4S,6aS)-2-oxo-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-4-yl]acetate?
methyl 2-[(3aR,4S,6aS)-2-oxo-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-4-yl]acetate has a molecular weight of 198.22 g/mol, XLogP of 0.89, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(3aR,4S,6aS)-2-oxo-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-4-yl]acetate is sourced from PubChem (CID 11030779), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).