methyl 4-[(2S,3'R,4'S)-3'-hydroxy-4'-(hydroxymethyl)spiro[3H-1-benzofuran-2,1'-cyclopentane]-7-yl]butanoate

C18H24O5 — CID 138563470

IUPACmethyl 4-[(2S,3'R,4'S)-3'-hydroxy-4'-(hydroxymethyl)spiro[3H-1-benzofuran-2,1'-cyclopentane]-7-yl]butanoate
SMILESCOC(=O)CCCc1cccc2c1O[C@]1(C2)C[C@@H](CO)[C@H](O)C1
InChIInChI=1S/C18H24O5/c1-22-16(21)7-3-5-12-4-2-6-13-8-18(23-17(12)13)9-14(11-19)15(20)10-18/h2,4,6,14-15,19-20H,3,5,7-11H2,1H3/t14-,15+,18+/m0/s1
InChIKeyPIOUZEROBCJGLS-HDMKZQKVSA-N
MW320.39 g/mol
LogP1.62
Rot. Bonds5

About methyl 4-[(2S,3'R,4'S)-3'-hydroxy-4'-(hydroxymethyl)spiro[3H-1-benzofuran-2,1'-cyclopentane]-7-yl]butanoate

methyl 4-[(2S,3'R,4'S)-3'-hydroxy-4'-(hydroxymethyl)spiro[3H-1-benzofuran-2,1'-cyclopentane]-7-yl]butanoate (PubChem CID 138563470) has the molecular formula C18H24O5 and a molecular weight of 320.39 g/mol. Its IUPAC name is methyl 4-[(2S,3'R,4'S)-3'-hydroxy-4'-(hydroxymethyl)spiro[3H-1-benzofuran-2,1'-cyclopentane]-7-yl]butanoate.

Molecular Properties

Compound Namemethyl 4-[(2S,3'R,4'S)-3'-hydroxy-4'-(hydroxymethyl)spiro[3H-1-benzofuran-2,1'-cyclopentane]-7-yl]butanoate
PubChem CID138563470
Molecular FormulaC18H24O5
Molecular Weight320.39 g/mol
Exact Mass320.16
IUPAC Namemethyl 4-[(2S,3'R,4'S)-3'-hydroxy-4'-(hydroxymethyl)spiro[3H-1-benzofuran-2,1'-cyclopentane]-7-yl]butanoate
SMILESCOC(=O)CCCc1cccc2c1O[C@]1(C2)C[C@@H](CO)[C@H](O)C1
InChIInChI=1S/C18H24O5/c1-22-16(21)7-3-5-12-4-2-6-13-8-18(23-17(12)13)9-14(11-19)15(20)10-18/h2,4,6,14-15,19-20H,3,5,7-11H2,1H3/t14-,15+,18+/m0/s1
InChIKeyPIOUZEROBCJGLS-HDMKZQKVSA-N
XLogP1.62
TPSA75.99 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.39
LogP ≤ 51.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze methyl 4-[(2S,3'R,4'S)-3'-hydroxy-4'-(hydroxymethyl)spiro[3H-1-benzofuran-2,1'-cyclopentane]-7-yl]butanoate 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 4-[(2S,3'R,4'S)-3'-hydroxy-4'-(hydroxymethyl)spiro[3H-1-benzofuran-2,1'-cyclopentane]-7-yl]butanoate?
The IUPAC name of methyl 4-[(2S,3'R,4'S)-3'-hydroxy-4'-(hydroxymethyl)spiro[3H-1-benzofuran-2,1'-cyclopentane]-7-yl]butanoate (CID 138563470) is methyl 4-[(2S,3'R,4'S)-3'-hydroxy-4'-(hydroxymethyl)spiro[3H-1-benzofuran-2,1'-cyclopentane]-7-yl]butanoate.
What is the SMILES notation for methyl 4-[(2S,3'R,4'S)-3'-hydroxy-4'-(hydroxymethyl)spiro[3H-1-benzofuran-2,1'-cyclopentane]-7-yl]butanoate?
The canonical SMILES for methyl 4-[(2S,3'R,4'S)-3'-hydroxy-4'-(hydroxymethyl)spiro[3H-1-benzofuran-2,1'-cyclopentane]-7-yl]butanoate is COC(=O)CCCc1cccc2c1O[C@]1(C2)C[C@@H](CO)[C@H](O)C1.
What is the InChIKey of methyl 4-[(2S,3'R,4'S)-3'-hydroxy-4'-(hydroxymethyl)spiro[3H-1-benzofuran-2,1'-cyclopentane]-7-yl]butanoate?
The InChIKey is PIOUZEROBCJGLS-HDMKZQKVSA-N. The full InChI is InChI=1S/C18H24O5/c1-22-16(21)7-3-5-12-4-2-6-13-8-18(23-17(12)13)9-14(11-19)15(20)10-18/h2,4,6,14-15,19-20H,3,5,7-11H2,1H3/t14-,15+,18+/m0/s1.
What are the key properties of methyl 4-[(2S,3'R,4'S)-3'-hydroxy-4'-(hydroxymethyl)spiro[3H-1-benzofuran-2,1'-cyclopentane]-7-yl]butanoate?
methyl 4-[(2S,3'R,4'S)-3'-hydroxy-4'-(hydroxymethyl)spiro[3H-1-benzofuran-2,1'-cyclopentane]-7-yl]butanoate has a molecular weight of 320.39 g/mol, XLogP of 1.62, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[(2S,3'R,4'S)-3'-hydroxy-4'-(hydroxymethyl)spiro[3H-1-benzofuran-2,1'-cyclopentane]-7-yl]butanoate is sourced from PubChem (CID 138563470), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).