[(1S,2S,3R)-3-(2-methoxyethoxymethoxy)-2-(2-phenylmethoxyethyl)cyclopentyl]methyl 4-methylbenzenesulfonate

C26H36O7S — CID 10672779

IUPAC[(1S,2S,3R)-3-(2-methoxyethoxymethoxy)-2-(2-phenylmethoxyethyl)cyclopentyl]methyl 4-methylbenzenesulfonate
SMILESCOCCOCO[C@@H]1CC[C@H](COS(=O)(=O)c2ccc(C)cc2)[C@@H]1CCOCc1ccccc1
InChIInChI=1S/C26H36O7S/c1-21-8-11-24(12-9-21)34(27,28)33-19-23-10-13-26(32-20-31-17-16-29-2)25(23)14-15-30-18-22-6-4-3-5-7-22/h3-9,11-12,23,25-26H,10,13-20H2,1-2H3/t23-,25+,26-/m1/s1
InChIKeyAAJUCWCTHNFMTJ-DMTNHVFBSA-N
MW492.63 g/mol
LogP4.34
Rot. Bonds15

About [(1S,2S,3R)-3-(2-methoxyethoxymethoxy)-2-(2-phenylmethoxyethyl)cyclopentyl]methyl 4-methylbenzenesulfonate

[(1S,2S,3R)-3-(2-methoxyethoxymethoxy)-2-(2-phenylmethoxyethyl)cyclopentyl]methyl 4-methylbenzenesulfonate (PubChem CID 10672779) has the molecular formula C26H36O7S and a molecular weight of 492.63 g/mol. Its IUPAC name is [(1S,2S,3R)-3-(2-methoxyethoxymethoxy)-2-(2-phenylmethoxyethyl)cyclopentyl]methyl 4-methylbenzenesulfonate.

Molecular Properties

Compound Name[(1S,2S,3R)-3-(2-methoxyethoxymethoxy)-2-(2-phenylmethoxyethyl)cyclopentyl]methyl 4-methylbenzenesulfonate
PubChem CID10672779
Molecular FormulaC26H36O7S
Molecular Weight492.63 g/mol
Exact Mass492.22
IUPAC Name[(1S,2S,3R)-3-(2-methoxyethoxymethoxy)-2-(2-phenylmethoxyethyl)cyclopentyl]methyl 4-methylbenzenesulfonate
SMILESCOCCOCO[C@@H]1CC[C@H](COS(=O)(=O)c2ccc(C)cc2)[C@@H]1CCOCc1ccccc1
InChIInChI=1S/C26H36O7S/c1-21-8-11-24(12-9-21)34(27,28)33-19-23-10-13-26(32-20-31-17-16-29-2)25(23)14-15-30-18-22-6-4-3-5-7-22/h3-9,11-12,23,25-26H,10,13-20H2,1-2H3/t23-,25+,26-/m1/s1
InChIKeyAAJUCWCTHNFMTJ-DMTNHVFBSA-N
XLogP4.34
TPSA80.29 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds15
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500492.63
LogP ≤ 54.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

Analyze [(1S,2S,3R)-3-(2-methoxyethoxymethoxy)-2-(2-phenylmethoxyethyl)cyclopentyl]methyl 4-methylbenzenesulfonate with MolForge

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Related Compounds

2-Phenyl-1,3-dioxan-5-yl 4-methylbenzenesulfonate
CID 3089973
[(3aR,5R,6S,6aR)-2,2-dimethyl-6-phenylmethoxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]methyl 4-methylbenzenesulfonate
CID 11618925
Tos(-2)[Tos(-3)][Bn(-4)]6-deoxy-Hex1Me
CID 359618
[4-Fluoro-2-methoxy-5-(phenylmethoxymethyl)oxolan-3-yl] 4-methylbenzenesulfonate
CID 15614353
[(2S,3R,4R,5R)-4-fluoro-2-methoxy-5-(phenylmethoxymethyl)oxolan-3-yl] 4-methylbenzenesulfonate
CID 15614354
[2-(2,4-Difluorophenyl)-2-(oxan-2-yloxy)ethyl] 4-methylbenzenesulfonate
CID 18003675
[2-(Oxan-2-yloxy)-2-[2-(trifluoromethyl)phenyl]ethyl] 4-methylbenzenesulfonate
CID 18003678
2-[4-Fluoro-2-methoxy-5-(phenylmethoxymethyl)oxolan-3-yl]-4-methylbenzenesulfonic acid
CID 87509626
2-[(2S,3R,4R,5R)-4-fluoro-2-methoxy-5-(phenylmethoxymethyl)oxolan-3-yl]-4-methylbenzenesulfonic acid
CID 87509627
[(2S,3R,4S,5R)-4-fluoro-2-methoxy-5-(phenylmethoxymethyl)oxolan-3-yl] 4-methylbenzenesulfonate
CID 87728337
Benzyl 2-p-toluenesulfonyl-beta-d-arabinoside
CID 240296
[(4R,5R)-2,2-dimethyl-5-(phenylmethoxymethyl)-1,3-dioxolan-4-yl]methyl 4-methylbenzenesulfonate
CID 11211916

Frequently Asked Questions

What is the IUPAC name of [(1S,2S,3R)-3-(2-methoxyethoxymethoxy)-2-(2-phenylmethoxyethyl)cyclopentyl]methyl 4-methylbenzenesulfonate?
The IUPAC name of [(1S,2S,3R)-3-(2-methoxyethoxymethoxy)-2-(2-phenylmethoxyethyl)cyclopentyl]methyl 4-methylbenzenesulfonate (CID 10672779) is [(1S,2S,3R)-3-(2-methoxyethoxymethoxy)-2-(2-phenylmethoxyethyl)cyclopentyl]methyl 4-methylbenzenesulfonate.
What is the SMILES notation for [(1S,2S,3R)-3-(2-methoxyethoxymethoxy)-2-(2-phenylmethoxyethyl)cyclopentyl]methyl 4-methylbenzenesulfonate?
The canonical SMILES for [(1S,2S,3R)-3-(2-methoxyethoxymethoxy)-2-(2-phenylmethoxyethyl)cyclopentyl]methyl 4-methylbenzenesulfonate is COCCOCO[C@@H]1CC[C@H](COS(=O)(=O)c2ccc(C)cc2)[C@@H]1CCOCc1ccccc1.
What is the InChIKey of [(1S,2S,3R)-3-(2-methoxyethoxymethoxy)-2-(2-phenylmethoxyethyl)cyclopentyl]methyl 4-methylbenzenesulfonate?
The InChIKey is AAJUCWCTHNFMTJ-DMTNHVFBSA-N. The full InChI is InChI=1S/C26H36O7S/c1-21-8-11-24(12-9-21)34(27,28)33-19-23-10-13-26(32-20-31-17-16-29-2)25(23)14-15-30-18-22-6-4-3-5-7-22/h3-9,11-12,23,25-26H,10,13-20H2,1-2H3/t23-,25+,26-/m1/s1.
What are the key properties of [(1S,2S,3R)-3-(2-methoxyethoxymethoxy)-2-(2-phenylmethoxyethyl)cyclopentyl]methyl 4-methylbenzenesulfonate?
[(1S,2S,3R)-3-(2-methoxyethoxymethoxy)-2-(2-phenylmethoxyethyl)cyclopentyl]methyl 4-methylbenzenesulfonate has a molecular weight of 492.63 g/mol, XLogP of 4.34, 15 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,2S,3R)-3-(2-methoxyethoxymethoxy)-2-(2-phenylmethoxyethyl)cyclopentyl]methyl 4-methylbenzenesulfonate is sourced from PubChem (CID 10672779), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).