methyl (3aR,7aR)-2-(chloromethyl)-3a,4,5,7a-tetrahydro-1-benzofuran-3-carboxylate

C11H13ClO3 — CID 134855263

IUPACmethyl (3aR,7aR)-2-(chloromethyl)-3a,4,5,7a-tetrahydro-1-benzofuran-3-carboxylate
SMILESCOC(=O)C1=C(CCl)O[C@@H]2C=CCC[C@H]12
InChIInChI=1S/C11H13ClO3/c1-14-11(13)10-7-4-2-3-5-8(7)15-9(10)6-12/h3,5,7-8H,2,4,6H2,1H3/t7-,8+/m0/s1
InChIKeyHXJZSNHLDXFULK-JGVFFNPUSA-N
MW228.67 g/mol
LogP2.02
Rot. Bonds2

About methyl (3aR,7aR)-2-(chloromethyl)-3a,4,5,7a-tetrahydro-1-benzofuran-3-carboxylate

methyl (3aR,7aR)-2-(chloromethyl)-3a,4,5,7a-tetrahydro-1-benzofuran-3-carboxylate (PubChem CID 134855263) has the molecular formula C11H13ClO3 and a molecular weight of 228.67 g/mol. Its IUPAC name is methyl (3aR,7aR)-2-(chloromethyl)-3a,4,5,7a-tetrahydro-1-benzofuran-3-carboxylate.

Molecular Properties

Compound Namemethyl (3aR,7aR)-2-(chloromethyl)-3a,4,5,7a-tetrahydro-1-benzofuran-3-carboxylate
PubChem CID134855263
Molecular FormulaC11H13ClO3
Molecular Weight228.67 g/mol
Exact Mass228.06
IUPAC Namemethyl (3aR,7aR)-2-(chloromethyl)-3a,4,5,7a-tetrahydro-1-benzofuran-3-carboxylate
SMILESCOC(=O)C1=C(CCl)O[C@@H]2C=CCC[C@H]12
InChIInChI=1S/C11H13ClO3/c1-14-11(13)10-7-4-2-3-5-8(7)15-9(10)6-12/h3,5,7-8H,2,4,6H2,1H3/t7-,8+/m0/s1
InChIKeyHXJZSNHLDXFULK-JGVFFNPUSA-N
XLogP2.02
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.67
LogP ≤ 52.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

methyl (3aR,7aR)-2-(2-methoxy-2-oxoethyl)-3a,4,5,7a-tetrahydro-1-benzofuran-3-carboxylate
CID 10060747
Methyl 2-methyl-3a,4,5,7a-tetrahydro-1-benzofuran-3-carboxylate
CID 13459708
methyl (3aS,7aS)-2-methyl-3a,4,5,7a-tetrahydro-1-benzofuran-3-carboxylate
CID 13459709
methyl (3aR,7aR)-2-but-3-ynyl-3a,4,5,7a-tetrahydro-1-benzofuran-3-carboxylate
CID 134855362
methyl (3aS,7aS)-2-butyl-3a,4,5,7a-tetrahydro-1-benzofuran-3-carboxylate
CID 134900409
methyl (3aR,7aR)-2-(4-methylpent-3-enyl)-3a,4,5,7a-tetrahydro-1-benzofuran-3-carboxylate
CID 134972666
(3aR,7aR)-3-propan-2-ylidene-3a,4,5,7a-tetrahydro-1-benzofuran-2-one
CID 10535315
ethyl (3aR,7aR)-2-methyl-3a,4,5,7a-tetrahydro-1-benzofuran-3-carboxylate
CID 15514811
3-Benzo[b]furancarboxylic acid,3a,4,5,7a-tetrahydro-2-methyl-,ethyl ester
CID 45097113
ethyl (3aR,7aS)-2-methyl-3a,4,5,7a-tetrahydro-1-benzofuran-3-carboxylate
CID 93507389
ethyl (3aS,7aS)-2-methyl-3a,4,5,7a-tetrahydro-1-benzofuran-3-carboxylate
CID 93507390
ethyl (3aS,7aR)-2-methyl-3a,4,5,7a-tetrahydro-1-benzofuran-3-carboxylate
CID 93507391

Frequently Asked Questions

What is the IUPAC name of methyl (3aR,7aR)-2-(chloromethyl)-3a,4,5,7a-tetrahydro-1-benzofuran-3-carboxylate?
The IUPAC name of methyl (3aR,7aR)-2-(chloromethyl)-3a,4,5,7a-tetrahydro-1-benzofuran-3-carboxylate (CID 134855263) is methyl (3aR,7aR)-2-(chloromethyl)-3a,4,5,7a-tetrahydro-1-benzofuran-3-carboxylate.
What is the SMILES notation for methyl (3aR,7aR)-2-(chloromethyl)-3a,4,5,7a-tetrahydro-1-benzofuran-3-carboxylate?
The canonical SMILES for methyl (3aR,7aR)-2-(chloromethyl)-3a,4,5,7a-tetrahydro-1-benzofuran-3-carboxylate is COC(=O)C1=C(CCl)O[C@@H]2C=CCC[C@H]12.
What is the InChIKey of methyl (3aR,7aR)-2-(chloromethyl)-3a,4,5,7a-tetrahydro-1-benzofuran-3-carboxylate?
The InChIKey is HXJZSNHLDXFULK-JGVFFNPUSA-N. The full InChI is InChI=1S/C11H13ClO3/c1-14-11(13)10-7-4-2-3-5-8(7)15-9(10)6-12/h3,5,7-8H,2,4,6H2,1H3/t7-,8+/m0/s1.
What are the key properties of methyl (3aR,7aR)-2-(chloromethyl)-3a,4,5,7a-tetrahydro-1-benzofuran-3-carboxylate?
methyl (3aR,7aR)-2-(chloromethyl)-3a,4,5,7a-tetrahydro-1-benzofuran-3-carboxylate has a molecular weight of 228.67 g/mol, XLogP of 2.02, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (3aR,7aR)-2-(chloromethyl)-3a,4,5,7a-tetrahydro-1-benzofuran-3-carboxylate is sourced from PubChem (CID 134855263), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).