methyl (3aS,6aS)-3-oxo-1,3a,4,6a-tetrahydrocyclopenta[c]furan-6-carboxylate

C9H10O4 — CID 639166

IUPACmethyl (3aS,6aS)-3-oxo-1,3a,4,6a-tetrahydrocyclopenta[c]furan-6-carboxylate
SMILESCOC(=O)C1=CC[C@@H]2C(=O)OC[C@H]12
InChIInChI=1S/C9H10O4/c1-12-8(10)5-2-3-6-7(5)4-13-9(6)11/h2,6-7H,3-4H2,1H3/t6-,7+/m0/s1
InChIKeyWZOIHWCABWTGQY-NKWVEPMBSA-N
MW182.17 g/mol
LogP0.28
Rot. Bonds1

About methyl (3aS,6aS)-3-oxo-1,3a,4,6a-tetrahydrocyclopenta[c]furan-6-carboxylate

methyl (3aS,6aS)-3-oxo-1,3a,4,6a-tetrahydrocyclopenta[c]furan-6-carboxylate (PubChem CID 639166) has the molecular formula C9H10O4 and a molecular weight of 182.17 g/mol. Its IUPAC name is methyl (3aS,6aS)-3-oxo-1,3a,4,6a-tetrahydrocyclopenta[c]furan-6-carboxylate.

Molecular Properties

Compound Namemethyl (3aS,6aS)-3-oxo-1,3a,4,6a-tetrahydrocyclopenta[c]furan-6-carboxylate
PubChem CID639166
Molecular FormulaC9H10O4
Molecular Weight182.17 g/mol
Exact Mass182.06
IUPAC Namemethyl (3aS,6aS)-3-oxo-1,3a,4,6a-tetrahydrocyclopenta[c]furan-6-carboxylate
SMILESCOC(=O)C1=CC[C@@H]2C(=O)OC[C@H]12
InChIInChI=1S/C9H10O4/c1-12-8(10)5-2-3-6-7(5)4-13-9(6)11/h2,6-7H,3-4H2,1H3/t6-,7+/m0/s1
InChIKeyWZOIHWCABWTGQY-NKWVEPMBSA-N
XLogP0.28
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500182.17
LogP ≤ 50.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl (3aS,6aS)-3-oxo-1,3a,4,6a-tetrahydrocyclopenta[c]furan-6-carboxylate?
The IUPAC name of methyl (3aS,6aS)-3-oxo-1,3a,4,6a-tetrahydrocyclopenta[c]furan-6-carboxylate (CID 639166) is methyl (3aS,6aS)-3-oxo-1,3a,4,6a-tetrahydrocyclopenta[c]furan-6-carboxylate.
What is the SMILES notation for methyl (3aS,6aS)-3-oxo-1,3a,4,6a-tetrahydrocyclopenta[c]furan-6-carboxylate?
The canonical SMILES for methyl (3aS,6aS)-3-oxo-1,3a,4,6a-tetrahydrocyclopenta[c]furan-6-carboxylate is COC(=O)C1=CC[C@@H]2C(=O)OC[C@H]12.
What is the InChIKey of methyl (3aS,6aS)-3-oxo-1,3a,4,6a-tetrahydrocyclopenta[c]furan-6-carboxylate?
The InChIKey is WZOIHWCABWTGQY-NKWVEPMBSA-N. The full InChI is InChI=1S/C9H10O4/c1-12-8(10)5-2-3-6-7(5)4-13-9(6)11/h2,6-7H,3-4H2,1H3/t6-,7+/m0/s1.
What are the key properties of methyl (3aS,6aS)-3-oxo-1,3a,4,6a-tetrahydrocyclopenta[c]furan-6-carboxylate?
methyl (3aS,6aS)-3-oxo-1,3a,4,6a-tetrahydrocyclopenta[c]furan-6-carboxylate has a molecular weight of 182.17 g/mol, XLogP of 0.28, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (3aS,6aS)-3-oxo-1,3a,4,6a-tetrahydrocyclopenta[c]furan-6-carboxylate is sourced from PubChem (CID 639166), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).