[(1R,2R,3S)-2-(bromomethyl)-2,3-dimethyl-3-(oxan-2-yloxymethyl)cyclopentyl]methyl 4-methylbenzenesulfonate

C22H33BrO5S — CID 12991901

IUPAC[(1R,2R,3S)-2-(bromomethyl)-2,3-dimethyl-3-(oxan-2-yloxymethyl)cyclopentyl]methyl 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)OC[C@@H]2CC[C@](C)(COC3CCCCO3)[C@]2(C)CBr)cc1
InChIInChI=1S/C22H33BrO5S/c1-17-7-9-19(10-8-17)29(24,25)28-14-18-11-12-21(2,22(18,3)15-23)16-27-20-6-4-5-13-26-20/h7-10,18,20H,4-6,11-16H2,1-3H3/t18-,20?,21+,22+/m0/s1
InChIKeyAQXLNHUOFGUSQA-GREFHBQXSA-N
MW489.47 g/mol
LogP5.06
Rot. Bonds8

About [(1R,2R,3S)-2-(bromomethyl)-2,3-dimethyl-3-(oxan-2-yloxymethyl)cyclopentyl]methyl 4-methylbenzenesulfonate

[(1R,2R,3S)-2-(bromomethyl)-2,3-dimethyl-3-(oxan-2-yloxymethyl)cyclopentyl]methyl 4-methylbenzenesulfonate (PubChem CID 12991901) has the molecular formula C22H33BrO5S and a molecular weight of 489.47 g/mol. Its IUPAC name is [(1R,2R,3S)-2-(bromomethyl)-2,3-dimethyl-3-(oxan-2-yloxymethyl)cyclopentyl]methyl 4-methylbenzenesulfonate.

Molecular Properties

Compound Name[(1R,2R,3S)-2-(bromomethyl)-2,3-dimethyl-3-(oxan-2-yloxymethyl)cyclopentyl]methyl 4-methylbenzenesulfonate
PubChem CID12991901
Molecular FormulaC22H33BrO5S
Molecular Weight489.47 g/mol
Exact Mass488.12
IUPAC Name[(1R,2R,3S)-2-(bromomethyl)-2,3-dimethyl-3-(oxan-2-yloxymethyl)cyclopentyl]methyl 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)OC[C@@H]2CC[C@](C)(COC3CCCCO3)[C@]2(C)CBr)cc1
InChIInChI=1S/C22H33BrO5S/c1-17-7-9-19(10-8-17)29(24,25)28-14-18-11-12-21(2,22(18,3)15-23)16-27-20-6-4-5-13-26-20/h7-10,18,20H,4-6,11-16H2,1-3H3/t18-,20?,21+,22+/m0/s1
InChIKeyAQXLNHUOFGUSQA-GREFHBQXSA-N
XLogP5.06
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500489.47
LogP ≤ 55.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [(1R,2R,3S)-2-(bromomethyl)-2,3-dimethyl-3-(oxan-2-yloxymethyl)cyclopentyl]methyl 4-methylbenzenesulfonate?
The IUPAC name of [(1R,2R,3S)-2-(bromomethyl)-2,3-dimethyl-3-(oxan-2-yloxymethyl)cyclopentyl]methyl 4-methylbenzenesulfonate (CID 12991901) is [(1R,2R,3S)-2-(bromomethyl)-2,3-dimethyl-3-(oxan-2-yloxymethyl)cyclopentyl]methyl 4-methylbenzenesulfonate.
What is the SMILES notation for [(1R,2R,3S)-2-(bromomethyl)-2,3-dimethyl-3-(oxan-2-yloxymethyl)cyclopentyl]methyl 4-methylbenzenesulfonate?
The canonical SMILES for [(1R,2R,3S)-2-(bromomethyl)-2,3-dimethyl-3-(oxan-2-yloxymethyl)cyclopentyl]methyl 4-methylbenzenesulfonate is Cc1ccc(S(=O)(=O)OC[C@@H]2CC[C@](C)(COC3CCCCO3)[C@]2(C)CBr)cc1.
What is the InChIKey of [(1R,2R,3S)-2-(bromomethyl)-2,3-dimethyl-3-(oxan-2-yloxymethyl)cyclopentyl]methyl 4-methylbenzenesulfonate?
The InChIKey is AQXLNHUOFGUSQA-GREFHBQXSA-N. The full InChI is InChI=1S/C22H33BrO5S/c1-17-7-9-19(10-8-17)29(24,25)28-14-18-11-12-21(2,22(18,3)15-23)16-27-20-6-4-5-13-26-20/h7-10,18,20H,4-6,11-16H2,1-3H3/t18-,20?,21+,22+/m0/s1.
What are the key properties of [(1R,2R,3S)-2-(bromomethyl)-2,3-dimethyl-3-(oxan-2-yloxymethyl)cyclopentyl]methyl 4-methylbenzenesulfonate?
[(1R,2R,3S)-2-(bromomethyl)-2,3-dimethyl-3-(oxan-2-yloxymethyl)cyclopentyl]methyl 4-methylbenzenesulfonate has a molecular weight of 489.47 g/mol, XLogP of 5.06, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,2R,3S)-2-(bromomethyl)-2,3-dimethyl-3-(oxan-2-yloxymethyl)cyclopentyl]methyl 4-methylbenzenesulfonate is sourced from PubChem (CID 12991901), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).