methyl 3-hydroxy-2,3,3a,4,5,6,7,7a-octahydro-1-benzofuran-2-carboxylate

C10H16O4 — CID 134115065

IUPACmethyl 3-hydroxy-2,3,3a,4,5,6,7,7a-octahydro-1-benzofuran-2-carboxylate
SMILESCOC(=O)C1OC2CCCCC2C1O
InChIInChI=1S/C10H16O4/c1-13-10(12)9-8(11)6-4-2-3-5-7(6)14-9/h6-9,11H,2-5H2,1H3
InChIKeyJJDXDBSUMGJTNN-UHFFFAOYSA-N
MW200.23 g/mol
LogP0.48
Rot. Bonds1

About methyl 3-hydroxy-2,3,3a,4,5,6,7,7a-octahydro-1-benzofuran-2-carboxylate

methyl 3-hydroxy-2,3,3a,4,5,6,7,7a-octahydro-1-benzofuran-2-carboxylate (PubChem CID 134115065) has the molecular formula C10H16O4 and a molecular weight of 200.23 g/mol. Its IUPAC name is methyl 3-hydroxy-2,3,3a,4,5,6,7,7a-octahydro-1-benzofuran-2-carboxylate.

Molecular Properties

Compound Namemethyl 3-hydroxy-2,3,3a,4,5,6,7,7a-octahydro-1-benzofuran-2-carboxylate
PubChem CID134115065
Molecular FormulaC10H16O4
Molecular Weight200.23 g/mol
Exact Mass200.10
IUPAC Namemethyl 3-hydroxy-2,3,3a,4,5,6,7,7a-octahydro-1-benzofuran-2-carboxylate
SMILESCOC(=O)C1OC2CCCCC2C1O
InChIInChI=1S/C10H16O4/c1-13-10(12)9-8(11)6-4-2-3-5-7(6)14-9/h6-9,11H,2-5H2,1H3
InChIKeyJJDXDBSUMGJTNN-UHFFFAOYSA-N
XLogP0.48
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500200.23
LogP ≤ 50.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze methyl 3-hydroxy-2,3,3a,4,5,6,7,7a-octahydro-1-benzofuran-2-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of methyl 3-hydroxy-2,3,3a,4,5,6,7,7a-octahydro-1-benzofuran-2-carboxylate?
The IUPAC name of methyl 3-hydroxy-2,3,3a,4,5,6,7,7a-octahydro-1-benzofuran-2-carboxylate (CID 134115065) is methyl 3-hydroxy-2,3,3a,4,5,6,7,7a-octahydro-1-benzofuran-2-carboxylate.
What is the SMILES notation for methyl 3-hydroxy-2,3,3a,4,5,6,7,7a-octahydro-1-benzofuran-2-carboxylate?
The canonical SMILES for methyl 3-hydroxy-2,3,3a,4,5,6,7,7a-octahydro-1-benzofuran-2-carboxylate is COC(=O)C1OC2CCCCC2C1O.
What is the InChIKey of methyl 3-hydroxy-2,3,3a,4,5,6,7,7a-octahydro-1-benzofuran-2-carboxylate?
The InChIKey is JJDXDBSUMGJTNN-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H16O4/c1-13-10(12)9-8(11)6-4-2-3-5-7(6)14-9/h6-9,11H,2-5H2,1H3.
What are the key properties of methyl 3-hydroxy-2,3,3a,4,5,6,7,7a-octahydro-1-benzofuran-2-carboxylate?
methyl 3-hydroxy-2,3,3a,4,5,6,7,7a-octahydro-1-benzofuran-2-carboxylate has a molecular weight of 200.23 g/mol, XLogP of 0.48, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-hydroxy-2,3,3a,4,5,6,7,7a-octahydro-1-benzofuran-2-carboxylate is sourced from PubChem (CID 134115065), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).