methyl (3aR,6aS)-2-ethyl-4,5,6,6a-tetrahydrocyclopenta[b]furan-3a-carboxylate

C11H16O3 — CID 10856403

IUPACmethyl (3aR,6aS)-2-ethyl-4,5,6,6a-tetrahydrocyclopenta[b]furan-3a-carboxylate
SMILESCCC1=C[C@]2(C(=O)OC)CCC[C@@H]2O1
InChIInChI=1S/C11H16O3/c1-3-8-7-11(10(12)13-2)6-4-5-9(11)14-8/h7,9H,3-6H2,1-2H3/t9-,11+/m0/s1
InChIKeyMPTIGRSWSKEPEJ-GXSJLCMTSA-N
MW196.25 g/mol
LogP2.02
Rot. Bonds2

About methyl (3aR,6aS)-2-ethyl-4,5,6,6a-tetrahydrocyclopenta[b]furan-3a-carboxylate

methyl (3aR,6aS)-2-ethyl-4,5,6,6a-tetrahydrocyclopenta[b]furan-3a-carboxylate (PubChem CID 10856403) has the molecular formula C11H16O3 and a molecular weight of 196.25 g/mol. Its IUPAC name is methyl (3aR,6aS)-2-ethyl-4,5,6,6a-tetrahydrocyclopenta[b]furan-3a-carboxylate.

Molecular Properties

Compound Namemethyl (3aR,6aS)-2-ethyl-4,5,6,6a-tetrahydrocyclopenta[b]furan-3a-carboxylate
PubChem CID10856403
Molecular FormulaC11H16O3
Molecular Weight196.25 g/mol
Exact Mass196.11
IUPAC Namemethyl (3aR,6aS)-2-ethyl-4,5,6,6a-tetrahydrocyclopenta[b]furan-3a-carboxylate
SMILESCCC1=C[C@]2(C(=O)OC)CCC[C@@H]2O1
InChIInChI=1S/C11H16O3/c1-3-8-7-11(10(12)13-2)6-4-5-9(11)14-8/h7,9H,3-6H2,1-2H3/t9-,11+/m0/s1
InChIKeyMPTIGRSWSKEPEJ-GXSJLCMTSA-N
XLogP2.02
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500196.25
LogP ≤ 52.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of methyl (3aR,6aS)-2-ethyl-4,5,6,6a-tetrahydrocyclopenta[b]furan-3a-carboxylate?
The IUPAC name of methyl (3aR,6aS)-2-ethyl-4,5,6,6a-tetrahydrocyclopenta[b]furan-3a-carboxylate (CID 10856403) is methyl (3aR,6aS)-2-ethyl-4,5,6,6a-tetrahydrocyclopenta[b]furan-3a-carboxylate.
What is the SMILES notation for methyl (3aR,6aS)-2-ethyl-4,5,6,6a-tetrahydrocyclopenta[b]furan-3a-carboxylate?
The canonical SMILES for methyl (3aR,6aS)-2-ethyl-4,5,6,6a-tetrahydrocyclopenta[b]furan-3a-carboxylate is CCC1=C[C@]2(C(=O)OC)CCC[C@@H]2O1.
What is the InChIKey of methyl (3aR,6aS)-2-ethyl-4,5,6,6a-tetrahydrocyclopenta[b]furan-3a-carboxylate?
The InChIKey is MPTIGRSWSKEPEJ-GXSJLCMTSA-N. The full InChI is InChI=1S/C11H16O3/c1-3-8-7-11(10(12)13-2)6-4-5-9(11)14-8/h7,9H,3-6H2,1-2H3/t9-,11+/m0/s1.
What are the key properties of methyl (3aR,6aS)-2-ethyl-4,5,6,6a-tetrahydrocyclopenta[b]furan-3a-carboxylate?
methyl (3aR,6aS)-2-ethyl-4,5,6,6a-tetrahydrocyclopenta[b]furan-3a-carboxylate has a molecular weight of 196.25 g/mol, XLogP of 2.02, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (3aR,6aS)-2-ethyl-4,5,6,6a-tetrahydrocyclopenta[b]furan-3a-carboxylate is sourced from PubChem (CID 10856403), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).