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

C12H18O3 — CID 135040034

IUPACmethyl (3aS,6aR)-6a-ethyl-2-methyl-5,6-dihydro-4H-cyclopenta[b]furan-3a-carboxylate
SMILESCC[C@@]12CCC[C@]1(C(=O)OC)C=C(C)O2
InChIInChI=1S/C12H18O3/c1-4-12-7-5-6-11(12,10(13)14-3)8-9(2)15-12/h8H,4-7H2,1-3H3/t11-,12-/m1/s1
InChIKeyXCLPDAJQPDPRRJ-VXGBXAGGSA-N
MW210.27 g/mol
LogP2.41
Rot. Bonds2

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

methyl (3aS,6aR)-6a-ethyl-2-methyl-5,6-dihydro-4H-cyclopenta[b]furan-3a-carboxylate (PubChem CID 135040034) has the molecular formula C12H18O3 and a molecular weight of 210.27 g/mol. Its IUPAC name is methyl (3aS,6aR)-6a-ethyl-2-methyl-5,6-dihydro-4H-cyclopenta[b]furan-3a-carboxylate.

Molecular Properties

Compound Namemethyl (3aS,6aR)-6a-ethyl-2-methyl-5,6-dihydro-4H-cyclopenta[b]furan-3a-carboxylate
PubChem CID135040034
Molecular FormulaC12H18O3
Molecular Weight210.27 g/mol
Exact Mass210.13
IUPAC Namemethyl (3aS,6aR)-6a-ethyl-2-methyl-5,6-dihydro-4H-cyclopenta[b]furan-3a-carboxylate
SMILESCC[C@@]12CCC[C@]1(C(=O)OC)C=C(C)O2
InChIInChI=1S/C12H18O3/c1-4-12-7-5-6-11(12,10(13)14-3)8-9(2)15-12/h8H,4-7H2,1-3H3/t11-,12-/m1/s1
InChIKeyXCLPDAJQPDPRRJ-VXGBXAGGSA-N
XLogP2.41
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500210.27
LogP ≤ 52.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

methyl (4R,7R,8S,11S)-3,3,7,10-tetramethyl-8-(3-methylbut-2-enyl)-2-oxatricyclo[5.3.1.04,11]undec-1(10)-ene-11-carboxylate
CID 102222049
methyl (3aS,7aR)-7a-ethyl-2-methyl-4,5,6,7-tetrahydro-1-benzofuran-3a-carboxylate
CID 135012204
methyl (3aS,8aS)-8a-but-3-enyl-2-methyl-5,6,7,8-tetrahydro-4H-cyclohepta[b]furan-3a-carboxylate
CID 135012462
methyl (3aS,6aS)-6a-ethenyl-2-methyl-5,6-dihydro-4H-cyclopenta[b]furan-3a-carboxylate
CID 135012578
methyl (3aS,6aR)-2,6a-dimethyl-5,6-dihydro-4H-cyclopenta[b]furan-3a-carboxylate
CID 135015773
methyl (3aS,6aS)-6a-but-3-enyl-2-methyl-5,6-dihydro-4H-cyclopenta[b]furan-3a-carboxylate
CID 135039870
methyl (3aS,7aR)-2,7a-dimethyl-4,5,6,7-tetrahydro-1-benzofuran-3a-carboxylate
CID 135039921
ethyl (1R,3aS,4R,6aR)-2-methoxy-1,3a-dimethyl-4-propan-2-yl-6a-prop-2-enyl-5,6-dihydro-4H-pentalene-1-carboxylate
CID 138979913
methyl (1S,4R)-2-methoxy-7,7-dimethylbicyclo[2.2.1]hept-2-ene-1-carboxylate
CID 146185878
methyl (3aR,6aS)-2-ethyl-4,5,6,6a-tetrahydrocyclopenta[b]furan-3a-carboxylate
CID 10856403
Ethyl 10,10-dimethyl-6-oxaspiro[4.5]dec-7-ene-4-carboxylate
CID 15352877
ethyl (3aS,7aS)-7a-hydroxy-2,3,4,7-tetrahydro-1H-indene-3a-carboxylate
CID 16096662

Frequently Asked Questions

What is the IUPAC name of methyl (3aS,6aR)-6a-ethyl-2-methyl-5,6-dihydro-4H-cyclopenta[b]furan-3a-carboxylate?
The IUPAC name of methyl (3aS,6aR)-6a-ethyl-2-methyl-5,6-dihydro-4H-cyclopenta[b]furan-3a-carboxylate (CID 135040034) is methyl (3aS,6aR)-6a-ethyl-2-methyl-5,6-dihydro-4H-cyclopenta[b]furan-3a-carboxylate.
What is the SMILES notation for methyl (3aS,6aR)-6a-ethyl-2-methyl-5,6-dihydro-4H-cyclopenta[b]furan-3a-carboxylate?
The canonical SMILES for methyl (3aS,6aR)-6a-ethyl-2-methyl-5,6-dihydro-4H-cyclopenta[b]furan-3a-carboxylate is CC[C@@]12CCC[C@]1(C(=O)OC)C=C(C)O2.
What is the InChIKey of methyl (3aS,6aR)-6a-ethyl-2-methyl-5,6-dihydro-4H-cyclopenta[b]furan-3a-carboxylate?
The InChIKey is XCLPDAJQPDPRRJ-VXGBXAGGSA-N. The full InChI is InChI=1S/C12H18O3/c1-4-12-7-5-6-11(12,10(13)14-3)8-9(2)15-12/h8H,4-7H2,1-3H3/t11-,12-/m1/s1.
What are the key properties of methyl (3aS,6aR)-6a-ethyl-2-methyl-5,6-dihydro-4H-cyclopenta[b]furan-3a-carboxylate?
methyl (3aS,6aR)-6a-ethyl-2-methyl-5,6-dihydro-4H-cyclopenta[b]furan-3a-carboxylate has a molecular weight of 210.27 g/mol, XLogP of 2.41, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (3aS,6aR)-6a-ethyl-2-methyl-5,6-dihydro-4H-cyclopenta[b]furan-3a-carboxylate is sourced from PubChem (CID 135040034), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).