ethyl (3S,3aR)-3-methoxy-3,3a,4,5,6,7-hexahydro-2H-cyclohepta[b]furan-8-carboxylate

C13H20O4 — CID 11379465

IUPACethyl (3S,3aR)-3-methoxy-3,3a,4,5,6,7-hexahydro-2H-cyclohepta[b]furan-8-carboxylate
SMILESCCOC(=O)C1=C2OC[C@@H](OC)[C@H]2CCCC1
InChIInChI=1S/C13H20O4/c1-3-16-13(14)10-7-5-4-6-9-11(15-2)8-17-12(9)10/h9,11H,3-8H2,1-2H3/t9-,11-/m1/s1
InChIKeyGTUGTPBOPWNZGY-MWLCHTKSSA-N
MW240.30 g/mol
LogP2.04
Rot. Bonds3

About ethyl (3S,3aR)-3-methoxy-3,3a,4,5,6,7-hexahydro-2H-cyclohepta[b]furan-8-carboxylate

ethyl (3S,3aR)-3-methoxy-3,3a,4,5,6,7-hexahydro-2H-cyclohepta[b]furan-8-carboxylate (PubChem CID 11379465) has the molecular formula C13H20O4 and a molecular weight of 240.30 g/mol. Its IUPAC name is ethyl (3S,3aR)-3-methoxy-3,3a,4,5,6,7-hexahydro-2H-cyclohepta[b]furan-8-carboxylate.

Molecular Properties

Compound Nameethyl (3S,3aR)-3-methoxy-3,3a,4,5,6,7-hexahydro-2H-cyclohepta[b]furan-8-carboxylate
PubChem CID11379465
Molecular FormulaC13H20O4
Molecular Weight240.30 g/mol
Exact Mass240.14
IUPAC Nameethyl (3S,3aR)-3-methoxy-3,3a,4,5,6,7-hexahydro-2H-cyclohepta[b]furan-8-carboxylate
SMILESCCOC(=O)C1=C2OC[C@@H](OC)[C@H]2CCCC1
InChIInChI=1S/C13H20O4/c1-3-16-13(14)10-7-5-4-6-9-11(15-2)8-17-12(9)10/h9,11H,3-8H2,1-2H3/t9-,11-/m1/s1
InChIKeyGTUGTPBOPWNZGY-MWLCHTKSSA-N
XLogP2.04
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.30
LogP ≤ 52.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze ethyl (3S,3aR)-3-methoxy-3,3a,4,5,6,7-hexahydro-2H-cyclohepta[b]furan-8-carboxylate with MolForge

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Related Compounds

Methyl 2,5-dimethyl-2,3,3a,4,5,6-hexahydro-1-benzofuran-7-carboxylate
CID 11148504
Ethyl 2-methyl-2,3,3a,4,5,6-hexahydro-1-benzofuran-7-carboxylate
CID 12190395
ethyl (3aS,8aS)-2-oxo-3,3a,6,7,8,8a-hexahydrocyclohepta[b]furan-5-carboxylate
CID 12187908
ethyl (3R,3aS)-3-methoxy-2,3,3a,4,5,6-hexahydro-1-benzofuran-7-carboxylate
CID 135057682
methyl (3R,3aS)-3-methoxy-5-methyl-2,3,3a,4,5,6-hexahydro-1-benzofuran-7-carboxylate
CID 135058395
ethyl (3R,3aS,4S)-3-methoxy-4-methyl-2,3,3a,4,5,6-hexahydro-1-benzofuran-7-carboxylate
CID 135059663
ethyl (3R,3aR,13Z)-3-methoxy-2,3,3a,4,5,6,7,8,9,10,11,12-dodecahydrocyclododeca[b]furan-13-carboxylate
CID 11209107
ethyl (3R,3aR,13E)-3-methoxy-2,3,3a,4,5,6,7,8,9,10,11,12-dodecahydrocyclododeca[b]furan-13-carboxylate
CID 11266900
ethyl (3S,3aR)-3-methoxy-3,3a,4,5-tetrahydro-2H-cyclopenta[b]furan-6-carboxylate
CID 11298807
ethyl (2E)-2-[(3S,4S)-3-hexyl-4-methoxyoxolan-2-ylidene]acetate
CID 11459914
Methyl 5-methyl-2,3,3a,4,5,6-hexahydro-1-benzofuran-7-carboxylate
CID 11499378
Methyl 2-ethyl-5-methyl-2,3,3a,4,5,6-hexahydro-1-benzofuran-7-carboxylate
CID 11644262

Frequently Asked Questions

What is the IUPAC name of ethyl (3S,3aR)-3-methoxy-3,3a,4,5,6,7-hexahydro-2H-cyclohepta[b]furan-8-carboxylate?
The IUPAC name of ethyl (3S,3aR)-3-methoxy-3,3a,4,5,6,7-hexahydro-2H-cyclohepta[b]furan-8-carboxylate (CID 11379465) is ethyl (3S,3aR)-3-methoxy-3,3a,4,5,6,7-hexahydro-2H-cyclohepta[b]furan-8-carboxylate.
What is the SMILES notation for ethyl (3S,3aR)-3-methoxy-3,3a,4,5,6,7-hexahydro-2H-cyclohepta[b]furan-8-carboxylate?
The canonical SMILES for ethyl (3S,3aR)-3-methoxy-3,3a,4,5,6,7-hexahydro-2H-cyclohepta[b]furan-8-carboxylate is CCOC(=O)C1=C2OC[C@@H](OC)[C@H]2CCCC1.
What is the InChIKey of ethyl (3S,3aR)-3-methoxy-3,3a,4,5,6,7-hexahydro-2H-cyclohepta[b]furan-8-carboxylate?
The InChIKey is GTUGTPBOPWNZGY-MWLCHTKSSA-N. The full InChI is InChI=1S/C13H20O4/c1-3-16-13(14)10-7-5-4-6-9-11(15-2)8-17-12(9)10/h9,11H,3-8H2,1-2H3/t9-,11-/m1/s1.
What are the key properties of ethyl (3S,3aR)-3-methoxy-3,3a,4,5,6,7-hexahydro-2H-cyclohepta[b]furan-8-carboxylate?
ethyl (3S,3aR)-3-methoxy-3,3a,4,5,6,7-hexahydro-2H-cyclohepta[b]furan-8-carboxylate has a molecular weight of 240.30 g/mol, XLogP of 2.04, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (3S,3aR)-3-methoxy-3,3a,4,5,6,7-hexahydro-2H-cyclohepta[b]furan-8-carboxylate is sourced from PubChem (CID 11379465), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).