methyl (4S)-4-[(1R,3R)-3-[[tert-butyl(diphenyl)silyl]oxymethyl]-1,2,2-trimethylcyclopentyl]pent-2-enoate

C31H44O3Si — CID 90924714

IUPACmethyl (4S)-4-[(1R,3R)-3-[[tert-butyl(diphenyl)silyl]oxymethyl]-1,2,2-trimethylcyclopentyl]pent-2-enoate
SMILESCOC(=O)C=C[C@H](C)[C@@]1(C)CC[C@@H](CO[Si](c2ccccc2)(c2ccccc2)C(C)(C)C)C1(C)C
InChIInChI=1S/C31H44O3Si/c1-24(19-20-28(32)33-8)31(7)22-21-25(30(31,5)6)23-34-35(29(2,3)4,26-15-11-9-12-16-26)27-17-13-10-14-18-27/h9-20,24-25H,21-23H2,1-8H3/t24-,25-,31+/m0/s1
InChIKeySPBRENJYDKYQQS-AKOVUPKNSA-N
MW492.78 g/mol
LogP6.37
Rot. Bonds8

About methyl (4S)-4-[(1R,3R)-3-[[tert-butyl(diphenyl)silyl]oxymethyl]-1,2,2-trimethylcyclopentyl]pent-2-enoate

methyl (4S)-4-[(1R,3R)-3-[[tert-butyl(diphenyl)silyl]oxymethyl]-1,2,2-trimethylcyclopentyl]pent-2-enoate (PubChem CID 90924714) has the molecular formula C31H44O3Si and a molecular weight of 492.78 g/mol. Its IUPAC name is methyl (4S)-4-[(1R,3R)-3-[[tert-butyl(diphenyl)silyl]oxymethyl]-1,2,2-trimethylcyclopentyl]pent-2-enoate.

Molecular Properties

Compound Namemethyl (4S)-4-[(1R,3R)-3-[[tert-butyl(diphenyl)silyl]oxymethyl]-1,2,2-trimethylcyclopentyl]pent-2-enoate
PubChem CID90924714
Molecular FormulaC31H44O3Si
Molecular Weight492.78 g/mol
Exact Mass492.31
IUPAC Namemethyl (4S)-4-[(1R,3R)-3-[[tert-butyl(diphenyl)silyl]oxymethyl]-1,2,2-trimethylcyclopentyl]pent-2-enoate
SMILESCOC(=O)C=C[C@H](C)[C@@]1(C)CC[C@@H](CO[Si](c2ccccc2)(c2ccccc2)C(C)(C)C)C1(C)C
InChIInChI=1S/C31H44O3Si/c1-24(19-20-28(32)33-8)31(7)22-21-25(30(31,5)6)23-34-35(29(2,3)4,26-15-11-9-12-16-26)27-17-13-10-14-18-27/h9-20,24-25H,21-23H2,1-8H3/t24-,25-,31+/m0/s1
InChIKeySPBRENJYDKYQQS-AKOVUPKNSA-N
XLogP6.37
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500492.78
LogP ≤ 56.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

[(1R,3R)-3-[(2S)-but-3-en-2-yl]-2,2,3-trimethylcyclopentyl]methoxy-tert-butyl-diphenylsilane
CID 59264433
Ethyl 5-[3-[tert-butyl(diphenyl)silyl]oxypropyl]-5-ethenylcyclopentene-1-carboxylate
CID 52912520
(4aS,7S,7aR)-7-[2-[tert-butyl(diphenyl)silyl]oxyethyl]-7-ethenyl-4a,5,6,7a-tetrahydrocyclopenta[b]pyran-2-one
CID 60203158
[1-[2-[Tert-butyl(diphenyl)silyl]oxyethyl]-7-bicyclo[2.2.1]hept-2-enyl] prop-2-enoate
CID 72682105
ethyl (2E)-6-[2-[tert-butyl(diphenyl)silyl]oxyethyl]-6-methylocta-2,7-dienoate
CID 134866115
[(4S,6S)-9-[tert-butyl(diphenyl)silyl]oxy-6-methylnon-1-en-4-yl] prop-2-enoate
CID 134886644
(2S)-2-[(2R,4S)-6-[tert-butyl(diphenyl)silyl]oxy-4-methylhexan-2-yl]-2H-furan-5-one
CID 134918755
(2R)-2-[(2S)-5-[tert-butyl(diphenyl)silyl]oxy-2-methylpentyl]-2,3-dihydropyran-6-one
CID 134979484
methyl (E)-3-(5-(4-((tert-butyldimethylsilyl)oxy)butyl)-1,2,3,6-tetrahydro-[1,1'-biphenyl]-4-yl)acrylate
CID 139030386
ethyl (Z)-8-[tert-butyl(diphenyl)silyl]oxy-3,7-dimethyloct-2-enoate
CID 11282409
ethyl (E,4S)-4-[(1R,2R)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]cyclopropyl]pent-2-enoate
CID 11453388
(2E,4S)-4-((1R,3R)-3-(tert-butyldiphenylsilyloxy-methyl)-1,2,2-trimethylcyclopentyl)pent-2-en-1-ol
CID 11496385

Frequently Asked Questions

What is the IUPAC name of methyl (4S)-4-[(1R,3R)-3-[[tert-butyl(diphenyl)silyl]oxymethyl]-1,2,2-trimethylcyclopentyl]pent-2-enoate?
The IUPAC name of methyl (4S)-4-[(1R,3R)-3-[[tert-butyl(diphenyl)silyl]oxymethyl]-1,2,2-trimethylcyclopentyl]pent-2-enoate (CID 90924714) is methyl (4S)-4-[(1R,3R)-3-[[tert-butyl(diphenyl)silyl]oxymethyl]-1,2,2-trimethylcyclopentyl]pent-2-enoate.
What is the SMILES notation for methyl (4S)-4-[(1R,3R)-3-[[tert-butyl(diphenyl)silyl]oxymethyl]-1,2,2-trimethylcyclopentyl]pent-2-enoate?
The canonical SMILES for methyl (4S)-4-[(1R,3R)-3-[[tert-butyl(diphenyl)silyl]oxymethyl]-1,2,2-trimethylcyclopentyl]pent-2-enoate is COC(=O)C=C[C@H](C)[C@@]1(C)CC[C@@H](CO[Si](c2ccccc2)(c2ccccc2)C(C)(C)C)C1(C)C.
What is the InChIKey of methyl (4S)-4-[(1R,3R)-3-[[tert-butyl(diphenyl)silyl]oxymethyl]-1,2,2-trimethylcyclopentyl]pent-2-enoate?
The InChIKey is SPBRENJYDKYQQS-AKOVUPKNSA-N. The full InChI is InChI=1S/C31H44O3Si/c1-24(19-20-28(32)33-8)31(7)22-21-25(30(31,5)6)23-34-35(29(2,3)4,26-15-11-9-12-16-26)27-17-13-10-14-18-27/h9-20,24-25H,21-23H2,1-8H3/t24-,25-,31+/m0/s1.
What are the key properties of methyl (4S)-4-[(1R,3R)-3-[[tert-butyl(diphenyl)silyl]oxymethyl]-1,2,2-trimethylcyclopentyl]pent-2-enoate?
methyl (4S)-4-[(1R,3R)-3-[[tert-butyl(diphenyl)silyl]oxymethyl]-1,2,2-trimethylcyclopentyl]pent-2-enoate has a molecular weight of 492.78 g/mol, XLogP of 6.37, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (4S)-4-[(1R,3R)-3-[[tert-butyl(diphenyl)silyl]oxymethyl]-1,2,2-trimethylcyclopentyl]pent-2-enoate is sourced from PubChem (CID 90924714), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).