[(2R,3S,4S,5S)-4-benzamido-2-[(1R)-3,3-dimethylcyclopentyl]-5-ethoxyoxolan-3-yl] methanesulfonate

C21H31NO6S — CID 92642213

IUPAC[(2R,3S,4S,5S)-4-benzamido-2-[(1R)-3,3-dimethylcyclopentyl]-5-ethoxyoxolan-3-yl] methanesulfonate
SMILESCCO[C@H]1O[C@H]([C@@H]2CCC(C)(C)C2)[C@@H](OS(C)(=O)=O)[C@@H]1NC(=O)c1ccccc1
InChIInChI=1S/C21H31NO6S/c1-5-26-20-16(22-19(23)14-9-7-6-8-10-14)18(28-29(4,24)25)17(27-20)15-11-12-21(2,3)13-15/h6-10,15-18,20H,5,11-13H2,1-4H3,(H,22,23)/t15-,16+,17-,18+,20+/m1/s1
InChIKeyVJNPFHBGYKJSRT-GJNTUIEKSA-N
MW425.55 g/mol
LogP2.72
Rot. Bonds7

About [(2R,3S,4S,5S)-4-benzamido-2-[(1R)-3,3-dimethylcyclopentyl]-5-ethoxyoxolan-3-yl] methanesulfonate

[(2R,3S,4S,5S)-4-benzamido-2-[(1R)-3,3-dimethylcyclopentyl]-5-ethoxyoxolan-3-yl] methanesulfonate (PubChem CID 92642213) has the molecular formula C21H31NO6S and a molecular weight of 425.55 g/mol. Its IUPAC name is [(2R,3S,4S,5S)-4-benzamido-2-[(1R)-3,3-dimethylcyclopentyl]-5-ethoxyoxolan-3-yl] methanesulfonate.

Molecular Properties

Compound Name[(2R,3S,4S,5S)-4-benzamido-2-[(1R)-3,3-dimethylcyclopentyl]-5-ethoxyoxolan-3-yl] methanesulfonate
PubChem CID92642213
Molecular FormulaC21H31NO6S
Molecular Weight425.55 g/mol
Exact Mass425.19
IUPAC Name[(2R,3S,4S,5S)-4-benzamido-2-[(1R)-3,3-dimethylcyclopentyl]-5-ethoxyoxolan-3-yl] methanesulfonate
SMILESCCO[C@H]1O[C@H]([C@@H]2CCC(C)(C)C2)[C@@H](OS(C)(=O)=O)[C@@H]1NC(=O)c1ccccc1
InChIInChI=1S/C21H31NO6S/c1-5-26-20-16(22-19(23)14-9-7-6-8-10-14)18(28-29(4,24)25)17(27-20)15-11-12-21(2,3)13-15/h6-10,15-18,20H,5,11-13H2,1-4H3,(H,22,23)/t15-,16+,17-,18+,20+/m1/s1
InChIKeyVJNPFHBGYKJSRT-GJNTUIEKSA-N
XLogP2.72
TPSA90.93 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.55
LogP ≤ 52.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [(2R,3S,4S,5S)-4-benzamido-2-[(1R)-3,3-dimethylcyclopentyl]-5-ethoxyoxolan-3-yl] methanesulfonate?
The IUPAC name of [(2R,3S,4S,5S)-4-benzamido-2-[(1R)-3,3-dimethylcyclopentyl]-5-ethoxyoxolan-3-yl] methanesulfonate (CID 92642213) is [(2R,3S,4S,5S)-4-benzamido-2-[(1R)-3,3-dimethylcyclopentyl]-5-ethoxyoxolan-3-yl] methanesulfonate.
What is the SMILES notation for [(2R,3S,4S,5S)-4-benzamido-2-[(1R)-3,3-dimethylcyclopentyl]-5-ethoxyoxolan-3-yl] methanesulfonate?
The canonical SMILES for [(2R,3S,4S,5S)-4-benzamido-2-[(1R)-3,3-dimethylcyclopentyl]-5-ethoxyoxolan-3-yl] methanesulfonate is CCO[C@H]1O[C@H]([C@@H]2CCC(C)(C)C2)[C@@H](OS(C)(=O)=O)[C@@H]1NC(=O)c1ccccc1.
What is the InChIKey of [(2R,3S,4S,5S)-4-benzamido-2-[(1R)-3,3-dimethylcyclopentyl]-5-ethoxyoxolan-3-yl] methanesulfonate?
The InChIKey is VJNPFHBGYKJSRT-GJNTUIEKSA-N. The full InChI is InChI=1S/C21H31NO6S/c1-5-26-20-16(22-19(23)14-9-7-6-8-10-14)18(28-29(4,24)25)17(27-20)15-11-12-21(2,3)13-15/h6-10,15-18,20H,5,11-13H2,1-4H3,(H,22,23)/t15-,16+,17-,18+,20+/m1/s1.
What are the key properties of [(2R,3S,4S,5S)-4-benzamido-2-[(1R)-3,3-dimethylcyclopentyl]-5-ethoxyoxolan-3-yl] methanesulfonate?
[(2R,3S,4S,5S)-4-benzamido-2-[(1R)-3,3-dimethylcyclopentyl]-5-ethoxyoxolan-3-yl] methanesulfonate has a molecular weight of 425.55 g/mol, XLogP of 2.72, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3S,4S,5S)-4-benzamido-2-[(1R)-3,3-dimethylcyclopentyl]-5-ethoxyoxolan-3-yl] methanesulfonate is sourced from PubChem (CID 92642213), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).