ethyl (3R,3aS,4S)-3-methoxy-4-methyl-2,3,3a,4,5,6-hexahydro-1-benzofuran-7-carboxylate

C13H20O4 — CID 135059663

IUPACethyl (3R,3aS,4S)-3-methoxy-4-methyl-2,3,3a,4,5,6-hexahydro-1-benzofuran-7-carboxylate
SMILESCCOC(=O)C1=C2OC[C@H](OC)[C@@H]2[C@@H](C)CC1
InChIInChI=1S/C13H20O4/c1-4-16-13(14)9-6-5-8(2)11-10(15-3)7-17-12(9)11/h8,10-11H,4-7H2,1-3H3/t8-,10-,11-/m0/s1
InChIKeyHMJHHWPJLZCFLM-LSJOCFKGSA-N
MW240.30 g/mol
LogP1.89
Rot. Bonds3

About ethyl (3R,3aS,4S)-3-methoxy-4-methyl-2,3,3a,4,5,6-hexahydro-1-benzofuran-7-carboxylate

ethyl (3R,3aS,4S)-3-methoxy-4-methyl-2,3,3a,4,5,6-hexahydro-1-benzofuran-7-carboxylate (PubChem CID 135059663) has the molecular formula C13H20O4 and a molecular weight of 240.30 g/mol. Its IUPAC name is ethyl (3R,3aS,4S)-3-methoxy-4-methyl-2,3,3a,4,5,6-hexahydro-1-benzofuran-7-carboxylate.

Molecular Properties

Compound Nameethyl (3R,3aS,4S)-3-methoxy-4-methyl-2,3,3a,4,5,6-hexahydro-1-benzofuran-7-carboxylate
PubChem CID135059663
Molecular FormulaC13H20O4
Molecular Weight240.30 g/mol
Exact Mass240.14
IUPAC Nameethyl (3R,3aS,4S)-3-methoxy-4-methyl-2,3,3a,4,5,6-hexahydro-1-benzofuran-7-carboxylate
SMILESCCOC(=O)C1=C2OC[C@H](OC)[C@@H]2[C@@H](C)CC1
InChIInChI=1S/C13H20O4/c1-4-16-13(14)9-6-5-8(2)11-10(15-3)7-17-12(9)11/h8,10-11H,4-7H2,1-3H3/t8-,10-,11-/m0/s1
InChIKeyHMJHHWPJLZCFLM-LSJOCFKGSA-N
XLogP1.89
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 ≤ 51.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze ethyl (3R,3aS,4S)-3-methoxy-4-methyl-2,3,3a,4,5,6-hexahydro-1-benzofuran-7-carboxylate with MolForge

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Launch Full Analysis

Related Compounds

Ficipyrone B
CID 139584738
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 (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
(3aR,7aR)-5-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-4-methyl-3a,6,7,7a-tetrahydro-3H-2-benzofuran-1-one
CID 154720439
(3S)-5,6,7-trimethoxy-3-pentyl-6,7-dihydro-3H-1-benzofuran-2-one
CID 162400160
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 (3S,3aR)-3-methoxy-3,3a,4,5,6,7-hexahydro-2H-cyclohepta[b]furan-8-carboxylate
CID 11379465
Methyl 5-methyl-2,3,3a,4,5,6-hexahydro-1-benzofuran-7-carboxylate
CID 11499378

Frequently Asked Questions

What is the IUPAC name of ethyl (3R,3aS,4S)-3-methoxy-4-methyl-2,3,3a,4,5,6-hexahydro-1-benzofuran-7-carboxylate?
The IUPAC name of ethyl (3R,3aS,4S)-3-methoxy-4-methyl-2,3,3a,4,5,6-hexahydro-1-benzofuran-7-carboxylate (CID 135059663) is ethyl (3R,3aS,4S)-3-methoxy-4-methyl-2,3,3a,4,5,6-hexahydro-1-benzofuran-7-carboxylate.
What is the SMILES notation for ethyl (3R,3aS,4S)-3-methoxy-4-methyl-2,3,3a,4,5,6-hexahydro-1-benzofuran-7-carboxylate?
The canonical SMILES for ethyl (3R,3aS,4S)-3-methoxy-4-methyl-2,3,3a,4,5,6-hexahydro-1-benzofuran-7-carboxylate is CCOC(=O)C1=C2OC[C@H](OC)[C@@H]2[C@@H](C)CC1.
What is the InChIKey of ethyl (3R,3aS,4S)-3-methoxy-4-methyl-2,3,3a,4,5,6-hexahydro-1-benzofuran-7-carboxylate?
The InChIKey is HMJHHWPJLZCFLM-LSJOCFKGSA-N. The full InChI is InChI=1S/C13H20O4/c1-4-16-13(14)9-6-5-8(2)11-10(15-3)7-17-12(9)11/h8,10-11H,4-7H2,1-3H3/t8-,10-,11-/m0/s1.
What are the key properties of ethyl (3R,3aS,4S)-3-methoxy-4-methyl-2,3,3a,4,5,6-hexahydro-1-benzofuran-7-carboxylate?
ethyl (3R,3aS,4S)-3-methoxy-4-methyl-2,3,3a,4,5,6-hexahydro-1-benzofuran-7-carboxylate has a molecular weight of 240.30 g/mol, XLogP of 1.89, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (3R,3aS,4S)-3-methoxy-4-methyl-2,3,3a,4,5,6-hexahydro-1-benzofuran-7-carboxylate is sourced from PubChem (CID 135059663), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).