methyl (3aS,7aS)-7a-benzyl-2-methyl-4,5,6,7-tetrahydro-1-benzofuran-3a-carboxylate

C18H22O3 — CID 135012303

IUPACmethyl (3aS,7aS)-7a-benzyl-2-methyl-4,5,6,7-tetrahydro-1-benzofuran-3a-carboxylate
SMILESCOC(=O)[C@@]12C=C(C)O[C@]1(Cc1ccccc1)CCCC2
InChIInChI=1S/C18H22O3/c1-14-12-17(16(19)20-2)10-6-7-11-18(17,21-14)13-15-8-4-3-5-9-15/h3-5,8-9,12H,6-7,10-11,13H2,1-2H3/t17-,18+/m1/s1
InChIKeyBQSFHXOTIFUPFA-MSOLQXFVSA-N
MW286.37 g/mol
LogP3.64
Rot. Bonds3

About methyl (3aS,7aS)-7a-benzyl-2-methyl-4,5,6,7-tetrahydro-1-benzofuran-3a-carboxylate

methyl (3aS,7aS)-7a-benzyl-2-methyl-4,5,6,7-tetrahydro-1-benzofuran-3a-carboxylate (PubChem CID 135012303) has the molecular formula C18H22O3 and a molecular weight of 286.37 g/mol. Its IUPAC name is methyl (3aS,7aS)-7a-benzyl-2-methyl-4,5,6,7-tetrahydro-1-benzofuran-3a-carboxylate.

Molecular Properties

Compound Namemethyl (3aS,7aS)-7a-benzyl-2-methyl-4,5,6,7-tetrahydro-1-benzofuran-3a-carboxylate
PubChem CID135012303
Molecular FormulaC18H22O3
Molecular Weight286.37 g/mol
Exact Mass286.16
IUPAC Namemethyl (3aS,7aS)-7a-benzyl-2-methyl-4,5,6,7-tetrahydro-1-benzofuran-3a-carboxylate
SMILESCOC(=O)[C@@]12C=C(C)O[C@]1(Cc1ccccc1)CCCC2
InChIInChI=1S/C18H22O3/c1-14-12-17(16(19)20-2)10-6-7-11-18(17,21-14)13-15-8-4-3-5-9-15/h3-5,8-9,12H,6-7,10-11,13H2,1-2H3/t17-,18+/m1/s1
InChIKeyBQSFHXOTIFUPFA-MSOLQXFVSA-N
XLogP3.64
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.37
LogP ≤ 53.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of methyl (3aS,7aS)-7a-benzyl-2-methyl-4,5,6,7-tetrahydro-1-benzofuran-3a-carboxylate?
The IUPAC name of methyl (3aS,7aS)-7a-benzyl-2-methyl-4,5,6,7-tetrahydro-1-benzofuran-3a-carboxylate (CID 135012303) is methyl (3aS,7aS)-7a-benzyl-2-methyl-4,5,6,7-tetrahydro-1-benzofuran-3a-carboxylate.
What is the SMILES notation for methyl (3aS,7aS)-7a-benzyl-2-methyl-4,5,6,7-tetrahydro-1-benzofuran-3a-carboxylate?
The canonical SMILES for methyl (3aS,7aS)-7a-benzyl-2-methyl-4,5,6,7-tetrahydro-1-benzofuran-3a-carboxylate is COC(=O)[C@@]12C=C(C)O[C@]1(Cc1ccccc1)CCCC2.
What is the InChIKey of methyl (3aS,7aS)-7a-benzyl-2-methyl-4,5,6,7-tetrahydro-1-benzofuran-3a-carboxylate?
The InChIKey is BQSFHXOTIFUPFA-MSOLQXFVSA-N. The full InChI is InChI=1S/C18H22O3/c1-14-12-17(16(19)20-2)10-6-7-11-18(17,21-14)13-15-8-4-3-5-9-15/h3-5,8-9,12H,6-7,10-11,13H2,1-2H3/t17-,18+/m1/s1.
What are the key properties of methyl (3aS,7aS)-7a-benzyl-2-methyl-4,5,6,7-tetrahydro-1-benzofuran-3a-carboxylate?
methyl (3aS,7aS)-7a-benzyl-2-methyl-4,5,6,7-tetrahydro-1-benzofuran-3a-carboxylate has a molecular weight of 286.37 g/mol, XLogP of 3.64, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (3aS,7aS)-7a-benzyl-2-methyl-4,5,6,7-tetrahydro-1-benzofuran-3a-carboxylate is sourced from PubChem (CID 135012303), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).