[(1S,2S)-4,4-bis(hydroxymethyl)-1,2-dimethylcyclopentyl]methyl benzoate

C17H24O4 — CID 15402804

IUPAC[(1S,2S)-4,4-bis(hydroxymethyl)-1,2-dimethylcyclopentyl]methyl benzoate
SMILESC[C@H]1CC(CO)(CO)C[C@]1(C)COC(=O)c1ccccc1
InChIInChI=1S/C17H24O4/c1-13-8-17(10-18,11-19)9-16(13,2)12-21-15(20)14-6-4-3-5-7-14/h3-7,13,18-19H,8-12H2,1-2H3/t13-,16+/m0/s1
InChIKeyHMNAMPYZXCGQRE-XJKSGUPXSA-N
MW292.37 g/mol
LogP2.25
Rot. Bonds5

About [(1S,2S)-4,4-bis(hydroxymethyl)-1,2-dimethylcyclopentyl]methyl benzoate

[(1S,2S)-4,4-bis(hydroxymethyl)-1,2-dimethylcyclopentyl]methyl benzoate (PubChem CID 15402804) has the molecular formula C17H24O4 and a molecular weight of 292.37 g/mol. Its IUPAC name is [(1S,2S)-4,4-bis(hydroxymethyl)-1,2-dimethylcyclopentyl]methyl benzoate.

Molecular Properties

Compound Name[(1S,2S)-4,4-bis(hydroxymethyl)-1,2-dimethylcyclopentyl]methyl benzoate
PubChem CID15402804
Molecular FormulaC17H24O4
Molecular Weight292.37 g/mol
Exact Mass292.17
IUPAC Name[(1S,2S)-4,4-bis(hydroxymethyl)-1,2-dimethylcyclopentyl]methyl benzoate
SMILESC[C@H]1CC(CO)(CO)C[C@]1(C)COC(=O)c1ccccc1
InChIInChI=1S/C17H24O4/c1-13-8-17(10-18,11-19)9-16(13,2)12-21-15(20)14-6-4-3-5-7-14/h3-7,13,18-19H,8-12H2,1-2H3/t13-,16+/m0/s1
InChIKeyHMNAMPYZXCGQRE-XJKSGUPXSA-N
XLogP2.25
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.37
LogP ≤ 52.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [(1S,2S)-4,4-bis(hydroxymethyl)-1,2-dimethylcyclopentyl]methyl benzoate?
The IUPAC name of [(1S,2S)-4,4-bis(hydroxymethyl)-1,2-dimethylcyclopentyl]methyl benzoate (CID 15402804) is [(1S,2S)-4,4-bis(hydroxymethyl)-1,2-dimethylcyclopentyl]methyl benzoate.
What is the SMILES notation for [(1S,2S)-4,4-bis(hydroxymethyl)-1,2-dimethylcyclopentyl]methyl benzoate?
The canonical SMILES for [(1S,2S)-4,4-bis(hydroxymethyl)-1,2-dimethylcyclopentyl]methyl benzoate is C[C@H]1CC(CO)(CO)C[C@]1(C)COC(=O)c1ccccc1.
What is the InChIKey of [(1S,2S)-4,4-bis(hydroxymethyl)-1,2-dimethylcyclopentyl]methyl benzoate?
The InChIKey is HMNAMPYZXCGQRE-XJKSGUPXSA-N. The full InChI is InChI=1S/C17H24O4/c1-13-8-17(10-18,11-19)9-16(13,2)12-21-15(20)14-6-4-3-5-7-14/h3-7,13,18-19H,8-12H2,1-2H3/t13-,16+/m0/s1.
What are the key properties of [(1S,2S)-4,4-bis(hydroxymethyl)-1,2-dimethylcyclopentyl]methyl benzoate?
[(1S,2S)-4,4-bis(hydroxymethyl)-1,2-dimethylcyclopentyl]methyl benzoate has a molecular weight of 292.37 g/mol, XLogP of 2.25, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,2S)-4,4-bis(hydroxymethyl)-1,2-dimethylcyclopentyl]methyl benzoate is sourced from PubChem (CID 15402804), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).