[(1R,2S,3S,4S)-2,3-dihydroxy-4-[(2-methylpropan-2-yl)oxymethyl]cyclopentyl] benzoate

C17H24O5 — CID 10804730

IUPAC[(1R,2S,3S,4S)-2,3-dihydroxy-4-[(2-methylpropan-2-yl)oxymethyl]cyclopentyl] benzoate
SMILESCC(C)(C)OC[C@@H]1C[C@@H](OC(=O)c2ccccc2)[C@@H](O)[C@H]1O
InChIInChI=1S/C17H24O5/c1-17(2,3)21-10-12-9-13(15(19)14(12)18)22-16(20)11-7-5-4-6-8-11/h4-8,12-15,18-19H,9-10H2,1-3H3/t12-,13+,14-,15+/m0/s1
InChIKeyDSNWWODVNQCCSV-LJISPDSOSA-N
MW308.37 g/mol
LogP1.77
Rot. Bonds4

About [(1R,2S,3S,4S)-2,3-dihydroxy-4-[(2-methylpropan-2-yl)oxymethyl]cyclopentyl] benzoate

[(1R,2S,3S,4S)-2,3-dihydroxy-4-[(2-methylpropan-2-yl)oxymethyl]cyclopentyl] benzoate (PubChem CID 10804730) has the molecular formula C17H24O5 and a molecular weight of 308.37 g/mol. Its IUPAC name is [(1R,2S,3S,4S)-2,3-dihydroxy-4-[(2-methylpropan-2-yl)oxymethyl]cyclopentyl] benzoate.

Molecular Properties

Compound Name[(1R,2S,3S,4S)-2,3-dihydroxy-4-[(2-methylpropan-2-yl)oxymethyl]cyclopentyl] benzoate
PubChem CID10804730
Molecular FormulaC17H24O5
Molecular Weight308.37 g/mol
Exact Mass308.16
IUPAC Name[(1R,2S,3S,4S)-2,3-dihydroxy-4-[(2-methylpropan-2-yl)oxymethyl]cyclopentyl] benzoate
SMILESCC(C)(C)OC[C@@H]1C[C@@H](OC(=O)c2ccccc2)[C@@H](O)[C@H]1O
InChIInChI=1S/C17H24O5/c1-17(2,3)21-10-12-9-13(15(19)14(12)18)22-16(20)11-7-5-4-6-8-11/h4-8,12-15,18-19H,9-10H2,1-3H3/t12-,13+,14-,15+/m0/s1
InChIKeyDSNWWODVNQCCSV-LJISPDSOSA-N
XLogP1.77
TPSA75.99 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.37
LogP ≤ 51.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze [(1R,2S,3S,4S)-2,3-dihydroxy-4-[(2-methylpropan-2-yl)oxymethyl]cyclopentyl] benzoate 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 [(1R,2S,3S,4S)-2,3-dihydroxy-4-[(2-methylpropan-2-yl)oxymethyl]cyclopentyl] benzoate?
The IUPAC name of [(1R,2S,3S,4S)-2,3-dihydroxy-4-[(2-methylpropan-2-yl)oxymethyl]cyclopentyl] benzoate (CID 10804730) is [(1R,2S,3S,4S)-2,3-dihydroxy-4-[(2-methylpropan-2-yl)oxymethyl]cyclopentyl] benzoate.
What is the SMILES notation for [(1R,2S,3S,4S)-2,3-dihydroxy-4-[(2-methylpropan-2-yl)oxymethyl]cyclopentyl] benzoate?
The canonical SMILES for [(1R,2S,3S,4S)-2,3-dihydroxy-4-[(2-methylpropan-2-yl)oxymethyl]cyclopentyl] benzoate is CC(C)(C)OC[C@@H]1C[C@@H](OC(=O)c2ccccc2)[C@@H](O)[C@H]1O.
What is the InChIKey of [(1R,2S,3S,4S)-2,3-dihydroxy-4-[(2-methylpropan-2-yl)oxymethyl]cyclopentyl] benzoate?
The InChIKey is DSNWWODVNQCCSV-LJISPDSOSA-N. The full InChI is InChI=1S/C17H24O5/c1-17(2,3)21-10-12-9-13(15(19)14(12)18)22-16(20)11-7-5-4-6-8-11/h4-8,12-15,18-19H,9-10H2,1-3H3/t12-,13+,14-,15+/m0/s1.
What are the key properties of [(1R,2S,3S,4S)-2,3-dihydroxy-4-[(2-methylpropan-2-yl)oxymethyl]cyclopentyl] benzoate?
[(1R,2S,3S,4S)-2,3-dihydroxy-4-[(2-methylpropan-2-yl)oxymethyl]cyclopentyl] benzoate has a molecular weight of 308.37 g/mol, XLogP of 1.77, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,2S,3S,4S)-2,3-dihydroxy-4-[(2-methylpropan-2-yl)oxymethyl]cyclopentyl] benzoate is sourced from PubChem (CID 10804730), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).