methyl 3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]furan-5-carboxylate

C9H14O3 — CID 19039829

IUPACmethyl 3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]furan-5-carboxylate
SMILESCOC(=O)C1CC2COCC2C1
InChIInChI=1S/C9H14O3/c1-11-9(10)6-2-7-4-12-5-8(7)3-6/h6-8H,2-5H2,1H3
InChIKeyJUUYMVRNJPFRCU-UHFFFAOYSA-N
MW170.21 g/mol
LogP0.83
Rot. Bonds1

About methyl 3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]furan-5-carboxylate

methyl 3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]furan-5-carboxylate (PubChem CID 19039829) has the molecular formula C9H14O3 and a molecular weight of 170.21 g/mol. Its IUPAC name is methyl 3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]furan-5-carboxylate.

Molecular Properties

Compound Namemethyl 3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]furan-5-carboxylate
PubChem CID19039829
Molecular FormulaC9H14O3
Molecular Weight170.21 g/mol
Exact Mass170.09
IUPAC Namemethyl 3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]furan-5-carboxylate
SMILESCOC(=O)C1CC2COCC2C1
InChIInChI=1S/C9H14O3/c1-11-9(10)6-2-7-4-12-5-8(7)3-6/h6-8H,2-5H2,1H3
InChIKeyJUUYMVRNJPFRCU-UHFFFAOYSA-N
XLogP0.83
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500170.21
LogP ≤ 50.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of methyl 3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]furan-5-carboxylate?
The IUPAC name of methyl 3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]furan-5-carboxylate (CID 19039829) is methyl 3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]furan-5-carboxylate.
What is the SMILES notation for methyl 3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]furan-5-carboxylate?
The canonical SMILES for methyl 3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]furan-5-carboxylate is COC(=O)C1CC2COCC2C1.
What is the InChIKey of methyl 3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]furan-5-carboxylate?
The InChIKey is JUUYMVRNJPFRCU-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14O3/c1-11-9(10)6-2-7-4-12-5-8(7)3-6/h6-8H,2-5H2,1H3.
What are the key properties of methyl 3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]furan-5-carboxylate?
methyl 3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]furan-5-carboxylate has a molecular weight of 170.21 g/mol, XLogP of 0.83, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]furan-5-carboxylate is sourced from PubChem (CID 19039829), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).