[3-[2-[tert-butyl(dimethyl)silyl]oxyacetyl]oxy-2-[(1R)-3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl]-5-pentylphenyl] 2-[tert-butyl(dimethyl)silyl]oxyacetate

C37H62O6Si2 — CID 177084712

IUPAC[3-[2-[tert-butyl(dimethyl)silyl]oxyacetyl]oxy-2-[(1R)-3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl]-5-pentylphenyl] 2-[tert-butyl(dimethyl)silyl]oxyacetate
SMILESC=C(C)C1CCC(C)=C[C@H]1c1c(OC(=O)CO[Si](C)(C)C(C)(C)C)cc(CCCCC)cc1OC(=O)CO[Si](C)(C)C(C)(C)C
InChIInChI=1S/C37H62O6Si2/c1-15-16-17-18-28-22-31(42-33(38)24-40-44(11,12)36(5,6)7)35(30-21-27(4)19-20-29(30)26(2)3)32(23-28)43-34(39)25-41-45(13,14)37(8,9)10/h21-23,29-30H,2,15-20,24-25H2,1,3-14H3/t29?,30-/m1/s1
InChIKeyQTMBWYQUGBJXKA-BDCODIICSA-N
MW659.07 g/mol
LogP10.29
Rot. Bonds14

About [3-[2-[tert-butyl(dimethyl)silyl]oxyacetyl]oxy-2-[(1R)-3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl]-5-pentylphenyl] 2-[tert-butyl(dimethyl)silyl]oxyacetate

[3-[2-[tert-butyl(dimethyl)silyl]oxyacetyl]oxy-2-[(1R)-3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl]-5-pentylphenyl] 2-[tert-butyl(dimethyl)silyl]oxyacetate (PubChem CID 177084712) has the molecular formula C37H62O6Si2 and a molecular weight of 659.07 g/mol. Its IUPAC name is [3-[2-[tert-butyl(dimethyl)silyl]oxyacetyl]oxy-2-[(1R)-3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl]-5-pentylphenyl] 2-[tert-butyl(dimethyl)silyl]oxyacetate.

Molecular Properties

Compound Name[3-[2-[tert-butyl(dimethyl)silyl]oxyacetyl]oxy-2-[(1R)-3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl]-5-pentylphenyl] 2-[tert-butyl(dimethyl)silyl]oxyacetate
PubChem CID177084712
Molecular FormulaC37H62O6Si2
Molecular Weight659.07 g/mol
Exact Mass658.41
IUPAC Name[3-[2-[tert-butyl(dimethyl)silyl]oxyacetyl]oxy-2-[(1R)-3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl]-5-pentylphenyl] 2-[tert-butyl(dimethyl)silyl]oxyacetate
SMILESC=C(C)C1CCC(C)=C[C@H]1c1c(OC(=O)CO[Si](C)(C)C(C)(C)C)cc(CCCCC)cc1OC(=O)CO[Si](C)(C)C(C)(C)C
InChIInChI=1S/C37H62O6Si2/c1-15-16-17-18-28-22-31(42-33(38)24-40-44(11,12)36(5,6)7)35(30-21-27(4)19-20-29(30)26(2)3)32(23-28)43-34(39)25-41-45(13,14)37(8,9)10/h21-23,29-30H,2,15-20,24-25H2,1,3-14H3/t29?,30-/m1/s1
InChIKeyQTMBWYQUGBJXKA-BDCODIICSA-N
XLogP10.29
TPSA71.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds14
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500659.07
LogP ≤ 510.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

[3-[2-[tert-butyl(dimethyl)silyl]oxyacetyl]oxy-2-[(1R,6R)-3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl]-5-pentylphenyl] 2-[tert-butyl(dimethyl)silyl]oxyacetate
CID 68727651
[3-(2-hydroxyacetyl)oxy-2-[(1R,6R)-3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl]-5-pentylphenyl] 2-hydroxyacetate
CID 25177323
trimethyl-[2-[2-(3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl)-5-pentyl-3-[2-(trimethylazaniumyl)acetyl]oxyphenoxy]-2-oxoethyl]azanium
CID 76691111
[3-acetyloxy-2-[(1R,6R)-3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl]-5-pentylphenyl] acetate
CID 15139512
[3-methoxycarbonyloxy-2-(3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl)-5-pentylphenyl] methyl carbonate
CID 74398908
[3-[3-(dimethylamino)propanoyloxy]-2-(3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl)-5-pentylphenyl] 3-(dimethylamino)propanoate
CID 25177095
trimethyl-[2-(3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl)-5-pentyl-3-trimethylsilyloxyphenoxy]silane
CID 553932
[3-carbamoyloxy-2-(3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl)-5-pentylphenyl] acetate
CID 89204178
[3-[3-(1-methylaziridin-2-yl)propanoyloxy]-2-(3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl)-5-pentylphenyl] 3-(1-methylaziridin-2-yl)propanoate
CID 155748620
4-[3-hydroxy-2-(3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl)-5-pentylphenoxy]-4-oxobutanoic acid
CID 165154282
[3-hydroxy-2-(3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl)-5-pentylphenyl] 2-hydroxypropanoate
CID 75603237
[3-methoxy-2-[(6R)-3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl]-5-pentylphenyl] 3-morpholin-4-ylpropanoate
CID 25028040

Frequently Asked Questions

What is the IUPAC name of [3-[2-[tert-butyl(dimethyl)silyl]oxyacetyl]oxy-2-[(1R)-3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl]-5-pentylphenyl] 2-[tert-butyl(dimethyl)silyl]oxyacetate?
The IUPAC name of [3-[2-[tert-butyl(dimethyl)silyl]oxyacetyl]oxy-2-[(1R)-3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl]-5-pentylphenyl] 2-[tert-butyl(dimethyl)silyl]oxyacetate (CID 177084712) is [3-[2-[tert-butyl(dimethyl)silyl]oxyacetyl]oxy-2-[(1R)-3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl]-5-pentylphenyl] 2-[tert-butyl(dimethyl)silyl]oxyacetate.
What is the SMILES notation for [3-[2-[tert-butyl(dimethyl)silyl]oxyacetyl]oxy-2-[(1R)-3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl]-5-pentylphenyl] 2-[tert-butyl(dimethyl)silyl]oxyacetate?
The canonical SMILES for [3-[2-[tert-butyl(dimethyl)silyl]oxyacetyl]oxy-2-[(1R)-3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl]-5-pentylphenyl] 2-[tert-butyl(dimethyl)silyl]oxyacetate is C=C(C)C1CCC(C)=C[C@H]1c1c(OC(=O)CO[Si](C)(C)C(C)(C)C)cc(CCCCC)cc1OC(=O)CO[Si](C)(C)C(C)(C)C.
What is the InChIKey of [3-[2-[tert-butyl(dimethyl)silyl]oxyacetyl]oxy-2-[(1R)-3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl]-5-pentylphenyl] 2-[tert-butyl(dimethyl)silyl]oxyacetate?
The InChIKey is QTMBWYQUGBJXKA-BDCODIICSA-N. The full InChI is InChI=1S/C37H62O6Si2/c1-15-16-17-18-28-22-31(42-33(38)24-40-44(11,12)36(5,6)7)35(30-21-27(4)19-20-29(30)26(2)3)32(23-28)43-34(39)25-41-45(13,14)37(8,9)10/h21-23,29-30H,2,15-20,24-25H2,1,3-14H3/t29?,30-/m1/s1.
What are the key properties of [3-[2-[tert-butyl(dimethyl)silyl]oxyacetyl]oxy-2-[(1R)-3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl]-5-pentylphenyl] 2-[tert-butyl(dimethyl)silyl]oxyacetate?
[3-[2-[tert-butyl(dimethyl)silyl]oxyacetyl]oxy-2-[(1R)-3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl]-5-pentylphenyl] 2-[tert-butyl(dimethyl)silyl]oxyacetate has a molecular weight of 659.07 g/mol, XLogP of 10.29, 14 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[2-[tert-butyl(dimethyl)silyl]oxyacetyl]oxy-2-[(1R)-3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl]-5-pentylphenyl] 2-[tert-butyl(dimethyl)silyl]oxyacetate is sourced from PubChem (CID 177084712), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).