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

C12H18O4 — CID 135058395

IUPACmethyl (3R,3aS)-3-methoxy-5-methyl-2,3,3a,4,5,6-hexahydro-1-benzofuran-7-carboxylate
SMILESCOC(=O)C1=C2OC[C@H](OC)[C@@H]2CC(C)C1
InChIInChI=1S/C12H18O4/c1-7-4-8-10(14-2)6-16-11(8)9(5-7)12(13)15-3/h7-8,10H,4-6H2,1-3H3/t7?,8-,10-/m0/s1
InChIKeySXWYOQWXYJXHLK-CFGJQEBVSA-N
MW226.27 g/mol
LogP1.50
Rot. Bonds2

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

methyl (3R,3aS)-3-methoxy-5-methyl-2,3,3a,4,5,6-hexahydro-1-benzofuran-7-carboxylate (PubChem CID 135058395) has the molecular formula C12H18O4 and a molecular weight of 226.27 g/mol. Its IUPAC name is methyl (3R,3aS)-3-methoxy-5-methyl-2,3,3a,4,5,6-hexahydro-1-benzofuran-7-carboxylate.

Molecular Properties

Compound Namemethyl (3R,3aS)-3-methoxy-5-methyl-2,3,3a,4,5,6-hexahydro-1-benzofuran-7-carboxylate
PubChem CID135058395
Molecular FormulaC12H18O4
Molecular Weight226.27 g/mol
Exact Mass226.12
IUPAC Namemethyl (3R,3aS)-3-methoxy-5-methyl-2,3,3a,4,5,6-hexahydro-1-benzofuran-7-carboxylate
SMILESCOC(=O)C1=C2OC[C@H](OC)[C@@H]2CC(C)C1
InChIInChI=1S/C12H18O4/c1-7-4-8-10(14-2)6-16-11(8)9(5-7)12(13)15-3/h7-8,10H,4-6H2,1-3H3/t7?,8-,10-/m0/s1
InChIKeySXWYOQWXYJXHLK-CFGJQEBVSA-N
XLogP1.50
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.27
LogP ≤ 51.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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

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Related Compounds

Tricholactone
CID 146683654
1,6-O,O-diacetylbritannilactone [M+H]+
CID 25018669
Acetic acid (4S)-4-[(3aR)-2-oxo-3-methylene-4alpha-acetoxy-6-methyl-2,3,3aalpha,4,7,7aalpha-hexahydrobenzofuran-5-yl]pentyl ester
CID 56601800
1,6-O,O-Diacetylbritannilactone
CID 10360513
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
Diethyl 5-hexyl-1,3,5,6-tetrahydro-2-benzofuran-4,7-dicarboxylate
CID 134941337
ethyl (3R,3aS)-3-methoxy-2,3,3a,4,5,6-hexahydro-1-benzofuran-7-carboxylate
CID 135057682
ethyl (3R,3aS,4S)-3-methoxy-4-methyl-2,3,3a,4,5,6-hexahydro-1-benzofuran-7-carboxylate
CID 135059663
(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

Frequently Asked Questions

What is the IUPAC name of methyl (3R,3aS)-3-methoxy-5-methyl-2,3,3a,4,5,6-hexahydro-1-benzofuran-7-carboxylate?
The IUPAC name of methyl (3R,3aS)-3-methoxy-5-methyl-2,3,3a,4,5,6-hexahydro-1-benzofuran-7-carboxylate (CID 135058395) is methyl (3R,3aS)-3-methoxy-5-methyl-2,3,3a,4,5,6-hexahydro-1-benzofuran-7-carboxylate.
What is the SMILES notation for methyl (3R,3aS)-3-methoxy-5-methyl-2,3,3a,4,5,6-hexahydro-1-benzofuran-7-carboxylate?
The canonical SMILES for methyl (3R,3aS)-3-methoxy-5-methyl-2,3,3a,4,5,6-hexahydro-1-benzofuran-7-carboxylate is COC(=O)C1=C2OC[C@H](OC)[C@@H]2CC(C)C1.
What is the InChIKey of methyl (3R,3aS)-3-methoxy-5-methyl-2,3,3a,4,5,6-hexahydro-1-benzofuran-7-carboxylate?
The InChIKey is SXWYOQWXYJXHLK-CFGJQEBVSA-N. The full InChI is InChI=1S/C12H18O4/c1-7-4-8-10(14-2)6-16-11(8)9(5-7)12(13)15-3/h7-8,10H,4-6H2,1-3H3/t7?,8-,10-/m0/s1.
What are the key properties of methyl (3R,3aS)-3-methoxy-5-methyl-2,3,3a,4,5,6-hexahydro-1-benzofuran-7-carboxylate?
methyl (3R,3aS)-3-methoxy-5-methyl-2,3,3a,4,5,6-hexahydro-1-benzofuran-7-carboxylate has a molecular weight of 226.27 g/mol, XLogP of 1.50, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (3R,3aS)-3-methoxy-5-methyl-2,3,3a,4,5,6-hexahydro-1-benzofuran-7-carboxylate is sourced from PubChem (CID 135058395), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).