[(4R,6S)-6-[[tert-butyl(diphenyl)silyl]oxymethyl]-1-methyl-5,6-dihydro-4H-cyclopenta[d]pyrazol-4-yl]methyl methanesulfonate

C26H34N2O4SSi — CID 101387633

IUPAC[(4R,6S)-6-[[tert-butyl(diphenyl)silyl]oxymethyl]-1-methyl-5,6-dihydro-4H-cyclopenta[d]pyrazol-4-yl]methyl methanesulfonate
SMILESCn1ncc2c1[C@@H](CO[Si](c1ccccc1)(c1ccccc1)C(C)(C)C)C[C@H]2COS(C)(=O)=O
InChIInChI=1S/C26H34N2O4SSi/c1-26(2,3)34(22-12-8-6-9-13-22,23-14-10-7-11-15-23)32-19-21-16-20(18-31-33(5,29)30)24-17-27-28(4)25(21)24/h6-15,17,20-21H,16,18-19H2,1-5H3/t20-,21+/m0/s1
InChIKeyVGERZEPTXCMSEO-LEWJYISDSA-N
MW498.72 g/mol
LogP3.54
Rot. Bonds8

About [(4R,6S)-6-[[tert-butyl(diphenyl)silyl]oxymethyl]-1-methyl-5,6-dihydro-4H-cyclopenta[d]pyrazol-4-yl]methyl methanesulfonate

[(4R,6S)-6-[[tert-butyl(diphenyl)silyl]oxymethyl]-1-methyl-5,6-dihydro-4H-cyclopenta[d]pyrazol-4-yl]methyl methanesulfonate (PubChem CID 101387633) has the molecular formula C26H34N2O4SSi and a molecular weight of 498.72 g/mol. Its IUPAC name is [(4R,6S)-6-[[tert-butyl(diphenyl)silyl]oxymethyl]-1-methyl-5,6-dihydro-4H-cyclopenta[d]pyrazol-4-yl]methyl methanesulfonate.

Molecular Properties

Compound Name[(4R,6S)-6-[[tert-butyl(diphenyl)silyl]oxymethyl]-1-methyl-5,6-dihydro-4H-cyclopenta[d]pyrazol-4-yl]methyl methanesulfonate
PubChem CID101387633
Molecular FormulaC26H34N2O4SSi
Molecular Weight498.72 g/mol
Exact Mass498.20
IUPAC Name[(4R,6S)-6-[[tert-butyl(diphenyl)silyl]oxymethyl]-1-methyl-5,6-dihydro-4H-cyclopenta[d]pyrazol-4-yl]methyl methanesulfonate
SMILESCn1ncc2c1[C@@H](CO[Si](c1ccccc1)(c1ccccc1)C(C)(C)C)C[C@H]2COS(C)(=O)=O
InChIInChI=1S/C26H34N2O4SSi/c1-26(2,3)34(22-12-8-6-9-13-22,23-14-10-7-11-15-23)32-19-21-16-20(18-31-33(5,29)30)24-17-27-28(4)25(21)24/h6-15,17,20-21H,16,18-19H2,1-5H3/t20-,21+/m0/s1
InChIKeyVGERZEPTXCMSEO-LEWJYISDSA-N
XLogP3.54
TPSA70.42 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500498.72
LogP ≤ 53.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

4-[tert-butyl(diphenyl)silyl]oxybut-2-ynyl methanesulfonate
CID 141229051
[(2R,3R)-3-[[tert-butyl(diphenyl)silyl]oxymethyl]-2-methylpent-4-enyl] methanesulfonate
CID 145359387
[(4S,5R)-5-[(2R,3R)-3-[[tert-butyl(diphenyl)silyl]oxymethyl]oxiran-2-yl]-2,2-dimethyl-1,3-dioxolan-4-yl]methyl methanesulfonate
CID 101230365
2-[[tert-butyl(diphenyl)silyl]oxymethyl]cyclobutan-1-one
CID 14862243
[(2R)-1-[tert-butyl(diphenyl)silyl]oxypropan-2-yl] methanesulfonate
CID 140814430
tert-butyl-[[(2R,4S)-4-[[tert-butyl(diphenyl)silyl]oxymethyl]-1-(4-methylphenyl)sulfonylazetidin-2-yl]methoxy]-diphenylsilane
CID 59052953
cis-(1R,2S)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]cyclopropane-1-carbaldehyde;cis-(1S,2R)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]cyclopropane-1-carbaldehyde
CID 162119958
tert-butyl-[[(1R,2S,4R,5S)-4-chloro-3-oxabicyclo[3.1.0]hexan-2-yl]methoxy]-diphenylsilane
CID 11101116
(2S,3S,4aR,6S,7S,8aS,9aR,10aR)-6,7-bis[[tert-butyl(diphenyl)silyl]oxymethyl]-1,2,3,4,4a,5,6,7,8,8a,9,9a,10,10a-tetradecahydroanthracene-2,3-diol
CID 100959653
trans-(1R,3S)-3-[[tert-butyl(diphenyl)silyl]oxymethyl]-2-methylidenecyclopentan-1-ol
CID 101065622
(1R,4S,5S)-4-[[tert-butyl(diphenyl)silyl]oxymethyl]-3-oxabicyclo[3.1.0]hexan-2-one
CID 11035946
2-[2-[[tert-butyl(diphenyl)silyl]oxymethyl]cyclopropyl]acetic acid
CID 146157316

Frequently Asked Questions

What is the IUPAC name of [(4R,6S)-6-[[tert-butyl(diphenyl)silyl]oxymethyl]-1-methyl-5,6-dihydro-4H-cyclopenta[d]pyrazol-4-yl]methyl methanesulfonate?
The IUPAC name of [(4R,6S)-6-[[tert-butyl(diphenyl)silyl]oxymethyl]-1-methyl-5,6-dihydro-4H-cyclopenta[d]pyrazol-4-yl]methyl methanesulfonate (CID 101387633) is [(4R,6S)-6-[[tert-butyl(diphenyl)silyl]oxymethyl]-1-methyl-5,6-dihydro-4H-cyclopenta[d]pyrazol-4-yl]methyl methanesulfonate.
What is the SMILES notation for [(4R,6S)-6-[[tert-butyl(diphenyl)silyl]oxymethyl]-1-methyl-5,6-dihydro-4H-cyclopenta[d]pyrazol-4-yl]methyl methanesulfonate?
The canonical SMILES for [(4R,6S)-6-[[tert-butyl(diphenyl)silyl]oxymethyl]-1-methyl-5,6-dihydro-4H-cyclopenta[d]pyrazol-4-yl]methyl methanesulfonate is Cn1ncc2c1[C@@H](CO[Si](c1ccccc1)(c1ccccc1)C(C)(C)C)C[C@H]2COS(C)(=O)=O.
What is the InChIKey of [(4R,6S)-6-[[tert-butyl(diphenyl)silyl]oxymethyl]-1-methyl-5,6-dihydro-4H-cyclopenta[d]pyrazol-4-yl]methyl methanesulfonate?
The InChIKey is VGERZEPTXCMSEO-LEWJYISDSA-N. The full InChI is InChI=1S/C26H34N2O4SSi/c1-26(2,3)34(22-12-8-6-9-13-22,23-14-10-7-11-15-23)32-19-21-16-20(18-31-33(5,29)30)24-17-27-28(4)25(21)24/h6-15,17,20-21H,16,18-19H2,1-5H3/t20-,21+/m0/s1.
What are the key properties of [(4R,6S)-6-[[tert-butyl(diphenyl)silyl]oxymethyl]-1-methyl-5,6-dihydro-4H-cyclopenta[d]pyrazol-4-yl]methyl methanesulfonate?
[(4R,6S)-6-[[tert-butyl(diphenyl)silyl]oxymethyl]-1-methyl-5,6-dihydro-4H-cyclopenta[d]pyrazol-4-yl]methyl methanesulfonate has a molecular weight of 498.72 g/mol, XLogP of 3.54, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(4R,6S)-6-[[tert-butyl(diphenyl)silyl]oxymethyl]-1-methyl-5,6-dihydro-4H-cyclopenta[d]pyrazol-4-yl]methyl methanesulfonate is sourced from PubChem (CID 101387633), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).