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

C31H60O7Si — CID 71480065

IUPACtert-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
SMILESCC[C@@H](CCC[C@@H](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/C31H60O7Si/c1-12-25(36-22-35-20-19-34-9)16-14-18-27(32)23(2)29(38-39(10,11)31(6,7)8)26-17-13-15-24(26)21-28(33)37-30(3,4)5/h13,15,23-27,29,32H,12,14,16-22H2,1-11H3/t23-,24+,25+,26+,27-,29+/m1/s1
InChIKeyWGMJLALWAYEKON-VKPSHQAOSA-N
MW572.90 g/mol
LogP6.88
Rot. Bonds18

About 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

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 (PubChem CID 71480065) has the molecular formula C31H60O7Si and a molecular weight of 572.90 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Nametert-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
PubChem CID71480065
Molecular FormulaC31H60O7Si
Molecular Weight572.90 g/mol
Exact Mass572.41
IUPAC Nametert-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
SMILESCC[C@@H](CCC[C@@H](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/C31H60O7Si/c1-12-25(36-22-35-20-19-34-9)16-14-18-27(32)23(2)29(38-39(10,11)31(6,7)8)26-17-13-15-24(26)21-28(33)37-30(3,4)5/h13,15,23-27,29,32H,12,14,16-22H2,1-11H3/t23-,24+,25+,26+,27-,29+/m1/s1
InChIKeyWGMJLALWAYEKON-VKPSHQAOSA-N
XLogP6.88
TPSA83.45 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds18
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500572.90
LogP ≤ 56.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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

(6S,7S,9E,12R)-6-[tert-butyl(dimethyl)silyl]oxy-12-[(E,2S,7S,9R)-7,9-dihydroxy-4-methyldec-4-en-2-yl]-7,9-dimethyl-1-oxacyclododec-9-en-2-one
CID 134937172
(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
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,3S,7S)-3-acetyloxy-1-[tert-butyl(dimethyl)silyl]oxy-7-(2-methoxyethoxymethoxy)-2-methylnonyl]cyclopent-2-en-1-yl]acetate
CID 71480155
methyl (Z)-7-[(1R,2R,3R,5S)-3-[tert-butyl(dimethyl)silyl]oxy-5-hydroxy-2-[2-(2-pentyl-1,3-dioxolan-2-yl)ethyl]cyclopentyl]hept-5-enoate
CID 59115995
methyl (Z)-7-[(1R,2R)-3-[tert-butyl(dimethyl)silyl]oxy-5-hydroxy-2-[2-(2-pentyl-1,3-dioxolan-2-yl)ethyl]cyclopentyl]hept-5-enoate
CID 60039288
methyl (Z)-7-[(1R,2R,5S)-3-[tert-butyl(dimethyl)silyl]oxy-5-hydroxy-2-[2-(2-pentyl-1,3-dioxolan-2-yl)ethyl]cyclopentyl]hept-5-enoate
CID 71068941
methyl 7-[(1R,2R,3R,5S)-3-[tert-butyl(dimethyl)silyl]oxy-5-hydroxy-2-[2-(2-pentyl-1,3-dioxolan-2-yl)ethyl]cyclopentyl]hept-5-enoate
CID 91066521
methyl 7-[(1R,2R)-3-[tert-butyl(dimethyl)silyl]oxy-5-hydroxy-2-[2-(2-pentyl-1,3-dioxolan-2-yl)ethyl]cyclopentyl]hept-5-enoate
CID 91129382
methyl 7-[(1R,2R,5S)-3-[tert-butyl(dimethyl)silyl]oxy-5-hydroxy-2-[2-(2-pentyl-1,3-dioxolan-2-yl)ethyl]cyclopentyl]hept-5-enoate
CID 123814276
5-[1-[tert-butyl(dimethyl)silyl]oxyethyl]-2-ethyl-2,5-bis[(5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoxy]-3-methylhexanedioic acid
CID 173950494

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC[C@@H](CCC[C@@H](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,3R,7S)-1-[tert-butyl(dimethyl)silyl]oxy-3-hydroxy-7-(2-methoxyethoxymethoxy)-2-methylnonyl]cyclopent-2-en-1-yl]acetate?
The InChIKey is WGMJLALWAYEKON-VKPSHQAOSA-N. The full InChI is InChI=1S/C31H60O7Si/c1-12-25(36-22-35-20-19-34-9)16-14-18-27(32)23(2)29(38-39(10,11)31(6,7)8)26-17-13-15-24(26)21-28(33)37-30(3,4)5/h13,15,23-27,29,32H,12,14,16-22H2,1-11H3/t23-,24+,25+,26+,27-,29+/m1/s1.
What are the key properties of 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?
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 has a molecular weight of 572.90 g/mol, XLogP of 6.88, 18 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 71480065), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).