tert-butyl 2-[(1R,5S)-5-[(1R,2R,3S,7S)-3-acetyloxy-1-[tert-butyl(dimethyl)silyl]oxy-7-(2-methoxyethoxymethoxy)-2-methylnonyl]cyclopent-2-en-1-yl]acetate

C33H62O8Si — CID 71480155

IUPACtert-butyl 2-[(1R,5S)-5-[(1R,2R,3S,7S)-3-acetyloxy-1-[tert-butyl(dimethyl)silyl]oxy-7-(2-methoxyethoxymethoxy)-2-methylnonyl]cyclopent-2-en-1-yl]acetate
SMILESCC[C@@H](CCC[C@H](OC(C)=O)[C@@H](C)[C@H](O[Si](C)(C)C(C)(C)C)[C@H]1CC=C[C@H]1CC(=O)OC(C)(C)C)OCOCCOC
InChIInChI=1S/C33H62O8Si/c1-13-27(38-23-37-21-20-36-10)17-15-19-29(39-25(3)34)24(2)31(41-42(11,12)33(7,8)9)28-18-14-16-26(28)22-30(35)40-32(4,5)6/h14,16,24,26-29,31H,13,15,17-23H2,1-12H3/t24-,26+,27+,28+,29+,31+/m1/s1
InChIKeyYCNHTVHYHGSEPD-WWJYDQNRSA-N
MW614.94 g/mol
LogP7.45
Rot. Bonds19

About tert-butyl 2-[(1R,5S)-5-[(1R,2R,3S,7S)-3-acetyloxy-1-[tert-butyl(dimethyl)silyl]oxy-7-(2-methoxyethoxymethoxy)-2-methylnonyl]cyclopent-2-en-1-yl]acetate

tert-butyl 2-[(1R,5S)-5-[(1R,2R,3S,7S)-3-acetyloxy-1-[tert-butyl(dimethyl)silyl]oxy-7-(2-methoxyethoxymethoxy)-2-methylnonyl]cyclopent-2-en-1-yl]acetate (PubChem CID 71480155) has the molecular formula C33H62O8Si and a molecular weight of 614.94 g/mol. Its IUPAC name is tert-butyl 2-[(1R,5S)-5-[(1R,2R,3S,7S)-3-acetyloxy-1-[tert-butyl(dimethyl)silyl]oxy-7-(2-methoxyethoxymethoxy)-2-methylnonyl]cyclopent-2-en-1-yl]acetate.

Molecular Properties

Compound Nametert-butyl 2-[(1R,5S)-5-[(1R,2R,3S,7S)-3-acetyloxy-1-[tert-butyl(dimethyl)silyl]oxy-7-(2-methoxyethoxymethoxy)-2-methylnonyl]cyclopent-2-en-1-yl]acetate
PubChem CID71480155
Molecular FormulaC33H62O8Si
Molecular Weight614.94 g/mol
Exact Mass614.42
IUPAC Nametert-butyl 2-[(1R,5S)-5-[(1R,2R,3S,7S)-3-acetyloxy-1-[tert-butyl(dimethyl)silyl]oxy-7-(2-methoxyethoxymethoxy)-2-methylnonyl]cyclopent-2-en-1-yl]acetate
SMILESCC[C@@H](CCC[C@H](OC(C)=O)[C@@H](C)[C@H](O[Si](C)(C)C(C)(C)C)[C@H]1CC=C[C@H]1CC(=O)OC(C)(C)C)OCOCCOC
InChIInChI=1S/C33H62O8Si/c1-13-27(38-23-37-21-20-36-10)17-15-19-29(39-25(3)34)24(2)31(41-42(11,12)33(7,8)9)28-18-14-16-26(28)22-30(35)40-32(4,5)6/h14,16,24,26-29,31H,13,15,17-23H2,1-12H3/t24-,26+,27+,28+,29+,31+/m1/s1
InChIKeyYCNHTVHYHGSEPD-WWJYDQNRSA-N
XLogP7.45
TPSA89.52 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds19
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500614.94
LogP ≤ 57.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

ethyl 2-[(2R,5S)-5-[(1R,2R,3R,6E)-1-(methoxymethoxy)-3,9-dimethyl-5-methylidene-2-tri(propan-2-yl)silyloxydeca-6,9-dienyl]oxolan-2-yl]acetate
CID 15953255
(6S,7S,9E,12R)-6-[tert-butyl(dimethyl)silyl]oxy-7,9-dimethyl-12-[(E,2S)-4-methyl-6-[(7R,9S)-7-methyl-6,10-dioxaspiro[4.5]decan-9-yl]hex-4-en-2-yl]-1-oxacyclododec-9-en-2-one
CID 134878731
(4S,5R)-4-[[(2R,3S,6R)-6-[(2S)-2-[tert-butyl(dimethyl)silyl]oxypent-4-en-2-yl]-3-methoxy-3-methyloxan-2-yl]methyl]-5-[(1R,2S)-1-(methoxymethoxy)-2-methylbut-3-enyl]oxolan-2-one
CID 134951435
(1R,3S,7R,8R,9S,10E,13S,14R,17S)-13-[tert-butyl(dimethyl)silyl]oxy-17-methoxy-8-(methoxymethoxy)-9,13,17-trimethyl-6,18-dioxatricyclo[12.3.1.03,7]octadec-10-en-5-one
CID 134951436
(4S,5R)-5-[(1R,2S)-1-(methoxymethoxy)-2-methylbut-3-enyl]-4-[[(2R,3R,6R)-6-[(2S)-2-methoxypent-4-en-2-yl]-3-methyl-3-triethylsilyloxyoxan-2-yl]methyl]oxolan-2-one
CID 135025521
tert-butyl 2-[(1R,5S)-5-[(1R,2R)-1,3-bis[[tert-butyl(dimethyl)silyl]oxy]-2-methylpropyl]cyclopent-2-en-1-yl]acetate
CID 71479945
tert-butyl 2-[(1R,5S)-5-[(1R,2R)-1-[tert-butyl(dimethyl)silyl]oxy-3-hydroxy-2-methylpropyl]cyclopent-2-en-1-yl]acetate
CID 71479946
tert-butyl 2-[(1R,5S)-5-[(1R,2R,3R,7S)-1-[tert-butyl(dimethyl)silyl]oxy-3-hydroxy-7-(2-methoxyethoxymethoxy)-2-methylnonyl]cyclopent-2-en-1-yl]acetate
CID 71480065
[tert-butyl(dimethyl)silyl] (2R,3S)-2-[(1S,3aR,4S,6S,8aR)-4-[tert-butyl(dimethyl)silyl]oxy-1-(2-methoxyethoxymethoxy)-1,2,3,3a,4,5,6,8a-octahydroazulen-6-yl]-5-(1,3-dioxolan-2-yl)-3-methylpentanoate
CID 10055251
methyl (2S,3S)-2-[(1S,3aR,4S,6S,8aR)-4-[tert-butyl(dimethyl)silyl]oxy-1-(2-methoxyethoxymethoxy)-1,2,3,3a,4,5,6,8a-octahydroazulen-6-yl]-5-(1,3-dioxolan-2-yl)-3-methylpentanoate
CID 10099551
[tert-butyl(dimethyl)silyl] (2S,3S)-2-[(1S,3aR,4S,6S,8aR)-4-[tert-butyl(dimethyl)silyl]oxy-1-(2-methoxyethoxymethoxy)-1,2,3,3a,4,5,6,8a-octahydroazulen-6-yl]-5-(1,3-dioxolan-2-yl)-3-methylpentanoate
CID 10327146
methyl (1S,3aS,4R,5R,7aS)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-1-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-3-oxo-3a,4,5,7a-tetrahydro-1H-2-benzofuran-4-carboxylate
CID 10503266

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[(1R,5S)-5-[(1R,2R,3S,7S)-3-acetyloxy-1-[tert-butyl(dimethyl)silyl]oxy-7-(2-methoxyethoxymethoxy)-2-methylnonyl]cyclopent-2-en-1-yl]acetate?
The IUPAC name of tert-butyl 2-[(1R,5S)-5-[(1R,2R,3S,7S)-3-acetyloxy-1-[tert-butyl(dimethyl)silyl]oxy-7-(2-methoxyethoxymethoxy)-2-methylnonyl]cyclopent-2-en-1-yl]acetate (CID 71480155) is tert-butyl 2-[(1R,5S)-5-[(1R,2R,3S,7S)-3-acetyloxy-1-[tert-butyl(dimethyl)silyl]oxy-7-(2-methoxyethoxymethoxy)-2-methylnonyl]cyclopent-2-en-1-yl]acetate.
What is the SMILES notation for tert-butyl 2-[(1R,5S)-5-[(1R,2R,3S,7S)-3-acetyloxy-1-[tert-butyl(dimethyl)silyl]oxy-7-(2-methoxyethoxymethoxy)-2-methylnonyl]cyclopent-2-en-1-yl]acetate?
The canonical SMILES for tert-butyl 2-[(1R,5S)-5-[(1R,2R,3S,7S)-3-acetyloxy-1-[tert-butyl(dimethyl)silyl]oxy-7-(2-methoxyethoxymethoxy)-2-methylnonyl]cyclopent-2-en-1-yl]acetate is CC[C@@H](CCC[C@H](OC(C)=O)[C@@H](C)[C@H](O[Si](C)(C)C(C)(C)C)[C@H]1CC=C[C@H]1CC(=O)OC(C)(C)C)OCOCCOC.
What is the InChIKey of tert-butyl 2-[(1R,5S)-5-[(1R,2R,3S,7S)-3-acetyloxy-1-[tert-butyl(dimethyl)silyl]oxy-7-(2-methoxyethoxymethoxy)-2-methylnonyl]cyclopent-2-en-1-yl]acetate?
The InChIKey is YCNHTVHYHGSEPD-WWJYDQNRSA-N. The full InChI is InChI=1S/C33H62O8Si/c1-13-27(38-23-37-21-20-36-10)17-15-19-29(39-25(3)34)24(2)31(41-42(11,12)33(7,8)9)28-18-14-16-26(28)22-30(35)40-32(4,5)6/h14,16,24,26-29,31H,13,15,17-23H2,1-12H3/t24-,26+,27+,28+,29+,31+/m1/s1.
What are the key properties of tert-butyl 2-[(1R,5S)-5-[(1R,2R,3S,7S)-3-acetyloxy-1-[tert-butyl(dimethyl)silyl]oxy-7-(2-methoxyethoxymethoxy)-2-methylnonyl]cyclopent-2-en-1-yl]acetate?
tert-butyl 2-[(1R,5S)-5-[(1R,2R,3S,7S)-3-acetyloxy-1-[tert-butyl(dimethyl)silyl]oxy-7-(2-methoxyethoxymethoxy)-2-methylnonyl]cyclopent-2-en-1-yl]acetate has a molecular weight of 614.94 g/mol, XLogP of 7.45, 19 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[(1R,5S)-5-[(1R,2R,3S,7S)-3-acetyloxy-1-[tert-butyl(dimethyl)silyl]oxy-7-(2-methoxyethoxymethoxy)-2-methylnonyl]cyclopent-2-en-1-yl]acetate is sourced from PubChem (CID 71480155), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).