methyl (3S,4S)-4-[tert-butyl(dimethyl)silyl]oxy-3-[3-(2-methyl-1,3-dioxolan-2-yl)propyl]cyclopentene-1-carboxylate

C20H36O5Si — CID 99772289

IUPACmethyl (3S,4S)-4-[tert-butyl(dimethyl)silyl]oxy-3-[3-(2-methyl-1,3-dioxolan-2-yl)propyl]cyclopentene-1-carboxylate
SMILESCOC(=O)C1=C[C@H](CCCC2(C)OCCO2)[C@@H](O[Si](C)(C)C(C)(C)C)C1
InChIInChI=1S/C20H36O5Si/c1-19(2,3)26(6,7)25-17-14-16(18(21)22-5)13-15(17)9-8-10-20(4)23-11-12-24-20/h13,15,17H,8-12,14H2,1-7H3/t15-,17-/m0/s1
InChIKeyQLOXZDPJPGTUPS-RDJZCZTQSA-N
MW384.59 g/mol
LogP4.43
Rot. Bonds7

About methyl (3S,4S)-4-[tert-butyl(dimethyl)silyl]oxy-3-[3-(2-methyl-1,3-dioxolan-2-yl)propyl]cyclopentene-1-carboxylate

methyl (3S,4S)-4-[tert-butyl(dimethyl)silyl]oxy-3-[3-(2-methyl-1,3-dioxolan-2-yl)propyl]cyclopentene-1-carboxylate (PubChem CID 99772289) has the molecular formula C20H36O5Si and a molecular weight of 384.59 g/mol. Its IUPAC name is methyl (3S,4S)-4-[tert-butyl(dimethyl)silyl]oxy-3-[3-(2-methyl-1,3-dioxolan-2-yl)propyl]cyclopentene-1-carboxylate.

Molecular Properties

Compound Namemethyl (3S,4S)-4-[tert-butyl(dimethyl)silyl]oxy-3-[3-(2-methyl-1,3-dioxolan-2-yl)propyl]cyclopentene-1-carboxylate
PubChem CID99772289
Molecular FormulaC20H36O5Si
Molecular Weight384.59 g/mol
Exact Mass384.23
IUPAC Namemethyl (3S,4S)-4-[tert-butyl(dimethyl)silyl]oxy-3-[3-(2-methyl-1,3-dioxolan-2-yl)propyl]cyclopentene-1-carboxylate
SMILESCOC(=O)C1=C[C@H](CCCC2(C)OCCO2)[C@@H](O[Si](C)(C)C(C)(C)C)C1
InChIInChI=1S/C20H36O5Si/c1-19(2,3)26(6,7)25-17-14-16(18(21)22-5)13-15(17)9-8-10-20(4)23-11-12-24-20/h13,15,17H,8-12,14H2,1-7H3/t15-,17-/m0/s1
InChIKeyQLOXZDPJPGTUPS-RDJZCZTQSA-N
XLogP4.43
TPSA53.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.59
LogP ≤ 54.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

methyl 2-[(1R,4S,5R)-5-[(E)-5-[tert-butyl(dimethyl)silyl]oxy-3-methylpent-3-enyl]-1-methyl-4-(2-methyl-1,3-dioxolan-2-yl)cyclopent-2-en-1-yl]acetate
CID 10874099
6-O-tert-butyl 1-O-[(2S,3R,5R)-2-[(E,5R,6S)-6-[tert-butyl(dimethyl)silyl]oxy-3,5-dimethyl-7-(2-methyl-1,3-dioxolan-2-yl)hept-3-enyl]-5-methyl-5-propyloxolan-3-yl] (E,4S)-4-methylhex-2-enedioate
CID 25145880
(4S,5R)-5-(8-methyl-1,4-dioxaspiro[4.4]non-8-en-9-yl)-4-[(1S)-1-tri(propan-2-yl)silyloxybut-3-enyl]oxolan-2-one
CID 71739161
ethyl (2Z,4R)-4-[tert-butyl(dimethyl)silyl]oxy-2-[3-(2,5-dimethoxy-2,5-dihydrofuran-3-yl)propylidene]-6-methylhept-6-enoate
CID 138978683
(4R,5S)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-[(1S)-1-hydroxy-2-(5-oxo-2H-furan-3-yl)ethyl]-3-methylideneoxolan-2-one
CID 162400115
ethyl (5S,6S,7E,11Z)-5-acetyl-9-[tert-butyl(dimethyl)silyl]oxy-6-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]heptadeca-7,11-dienoate
CID 10674519
ethyl (5R,6S,7E,11Z)-5-acetyl-9-[tert-butyl(dimethyl)silyl]oxy-6-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]heptadeca-7,11-dienoate
CID 10840737
ethyl (E)-4-[(1R,4S,5R)-5-[(E)-5-[tert-butyl(dimethyl)silyl]oxy-3-methylpent-3-enyl]-1-methyl-4-(2-methyl-1,3-dioxolan-2-yl)cyclopent-2-en-1-yl]-2-methylbut-2-enoate
CID 15835240
(2S)-4-[(2R,13R)-13-[tert-butyl(dimethyl)silyl]oxy-2-methyl-13-[(2R,5R)-5-[(2R)-tetradecan-2-yl]oxolan-2-yl]tridecyl]-2-methyl-2H-furan-5-one
CID 59456628
(2S)-4-[(2R,13R)-13-[tert-butyl(dimethyl)silyl]oxy-2-methyl-13-[(2R,5R)-5-[(2S)-tetradecan-2-yl]oxolan-2-yl]tridecyl]-2-methyl-2H-furan-5-one
CID 59456642
(2S)-4-[(2R,13R)-13-[tert-butyl(dimethyl)silyl]oxy-2-methyl-13-[(2R,5S)-5-[(2S)-tetradecan-2-yl]oxolan-2-yl]tridecyl]-2-methyl-2H-furan-5-one
CID 59456645
(2S)-4-[(2R,13R)-13-[tert-butyl(dimethyl)silyl]oxy-2-methyl-13-[(2R,5S)-5-tetradecan-2-yloxolan-2-yl]tridecyl]-2-methyl-2H-furan-5-one
CID 59456647

Frequently Asked Questions

What is the IUPAC name of methyl (3S,4S)-4-[tert-butyl(dimethyl)silyl]oxy-3-[3-(2-methyl-1,3-dioxolan-2-yl)propyl]cyclopentene-1-carboxylate?
The IUPAC name of methyl (3S,4S)-4-[tert-butyl(dimethyl)silyl]oxy-3-[3-(2-methyl-1,3-dioxolan-2-yl)propyl]cyclopentene-1-carboxylate (CID 99772289) is methyl (3S,4S)-4-[tert-butyl(dimethyl)silyl]oxy-3-[3-(2-methyl-1,3-dioxolan-2-yl)propyl]cyclopentene-1-carboxylate.
What is the SMILES notation for methyl (3S,4S)-4-[tert-butyl(dimethyl)silyl]oxy-3-[3-(2-methyl-1,3-dioxolan-2-yl)propyl]cyclopentene-1-carboxylate?
The canonical SMILES for methyl (3S,4S)-4-[tert-butyl(dimethyl)silyl]oxy-3-[3-(2-methyl-1,3-dioxolan-2-yl)propyl]cyclopentene-1-carboxylate is COC(=O)C1=C[C@H](CCCC2(C)OCCO2)[C@@H](O[Si](C)(C)C(C)(C)C)C1.
What is the InChIKey of methyl (3S,4S)-4-[tert-butyl(dimethyl)silyl]oxy-3-[3-(2-methyl-1,3-dioxolan-2-yl)propyl]cyclopentene-1-carboxylate?
The InChIKey is QLOXZDPJPGTUPS-RDJZCZTQSA-N. The full InChI is InChI=1S/C20H36O5Si/c1-19(2,3)26(6,7)25-17-14-16(18(21)22-5)13-15(17)9-8-10-20(4)23-11-12-24-20/h13,15,17H,8-12,14H2,1-7H3/t15-,17-/m0/s1.
What are the key properties of methyl (3S,4S)-4-[tert-butyl(dimethyl)silyl]oxy-3-[3-(2-methyl-1,3-dioxolan-2-yl)propyl]cyclopentene-1-carboxylate?
methyl (3S,4S)-4-[tert-butyl(dimethyl)silyl]oxy-3-[3-(2-methyl-1,3-dioxolan-2-yl)propyl]cyclopentene-1-carboxylate has a molecular weight of 384.59 g/mol, XLogP of 4.43, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (3S,4S)-4-[tert-butyl(dimethyl)silyl]oxy-3-[3-(2-methyl-1,3-dioxolan-2-yl)propyl]cyclopentene-1-carboxylate is sourced from PubChem (CID 99772289), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).