[(1R,3S,5R,6S,8R,10S,12R,13S)-6-but-3-enyl-13-[tert-butyl(dimethyl)silyl]oxy-12-[[tert-butyl(dimethyl)silyl]oxymethyl]-3,5,13-trimethyl-2,7,11-trioxatricyclo[8.5.0.03,8]pentadec-14-en-5-yl]oxy-trimethylsilane

C35H68O6Si3 — CID 102175444

IUPAC[(1R,3S,5R,6S,8R,10S,12R,13S)-6-but-3-enyl-13-[tert-butyl(dimethyl)silyl]oxy-12-[[tert-butyl(dimethyl)silyl]oxymethyl]-3,5,13-trimethyl-2,7,11-trioxatricyclo[8.5.0.03,8]pentadec-14-en-5-yl]oxy-trimethylsilane
SMILESC=CCC[C@@H]1O[C@@H]2C[C@@H]3O[C@H](CO[Si](C)(C)C(C)(C)C)[C@@](C)(O[Si](C)(C)C(C)(C)C)C=C[C@H]3O[C@@]2(C)C[C@@]1(C)O[Si](C)(C)C
InChIInChI=1S/C35H68O6Si3/c1-18-19-20-28-35(10,40-42(11,12)13)25-34(9)29(38-28)23-27-26(39-34)21-22-33(8,41-44(16,17)32(5,6)7)30(37-27)24-36-43(14,15)31(2,3)4/h18,21-22,26-30H,1,19-20,23-25H2,2-17H3/t26-,27+,28+,29-,30-,33+,34+,35-/m1/s1
InChIKeyNWPPVYTYBFZNCE-FWGVPXQCSA-N
MW669.18 g/mol
LogP9.39
Rot. Bonds10

About [(1R,3S,5R,6S,8R,10S,12R,13S)-6-but-3-enyl-13-[tert-butyl(dimethyl)silyl]oxy-12-[[tert-butyl(dimethyl)silyl]oxymethyl]-3,5,13-trimethyl-2,7,11-trioxatricyclo[8.5.0.03,8]pentadec-14-en-5-yl]oxy-trimethylsilane

[(1R,3S,5R,6S,8R,10S,12R,13S)-6-but-3-enyl-13-[tert-butyl(dimethyl)silyl]oxy-12-[[tert-butyl(dimethyl)silyl]oxymethyl]-3,5,13-trimethyl-2,7,11-trioxatricyclo[8.5.0.03,8]pentadec-14-en-5-yl]oxy-trimethylsilane (PubChem CID 102175444) has the molecular formula C35H68O6Si3 and a molecular weight of 669.18 g/mol. Its IUPAC name is [(1R,3S,5R,6S,8R,10S,12R,13S)-6-but-3-enyl-13-[tert-butyl(dimethyl)silyl]oxy-12-[[tert-butyl(dimethyl)silyl]oxymethyl]-3,5,13-trimethyl-2,7,11-trioxatricyclo[8.5.0.03,8]pentadec-14-en-5-yl]oxy-trimethylsilane.

Molecular Properties

Compound Name[(1R,3S,5R,6S,8R,10S,12R,13S)-6-but-3-enyl-13-[tert-butyl(dimethyl)silyl]oxy-12-[[tert-butyl(dimethyl)silyl]oxymethyl]-3,5,13-trimethyl-2,7,11-trioxatricyclo[8.5.0.03,8]pentadec-14-en-5-yl]oxy-trimethylsilane
PubChem CID102175444
Molecular FormulaC35H68O6Si3
Molecular Weight669.18 g/mol
Exact Mass668.43
IUPAC Name[(1R,3S,5R,6S,8R,10S,12R,13S)-6-but-3-enyl-13-[tert-butyl(dimethyl)silyl]oxy-12-[[tert-butyl(dimethyl)silyl]oxymethyl]-3,5,13-trimethyl-2,7,11-trioxatricyclo[8.5.0.03,8]pentadec-14-en-5-yl]oxy-trimethylsilane
SMILESC=CCC[C@@H]1O[C@@H]2C[C@@H]3O[C@H](CO[Si](C)(C)C(C)(C)C)[C@@](C)(O[Si](C)(C)C(C)(C)C)C=C[C@H]3O[C@@]2(C)C[C@@]1(C)O[Si](C)(C)C
InChIInChI=1S/C35H68O6Si3/c1-18-19-20-28-35(10,40-42(11,12)13)25-34(9)29(38-28)23-27-26(39-34)21-22-33(8,41-44(16,17)32(5,6)7)30(37-27)24-36-43(14,15)31(2,3)4/h18,21-22,26-30H,1,19-20,23-25H2,2-17H3/t26-,27+,28+,29-,30-,33+,34+,35-/m1/s1
InChIKeyNWPPVYTYBFZNCE-FWGVPXQCSA-N
XLogP9.39
TPSA55.38 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500669.18
LogP ≤ 59.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze [(1R,3S,5R,6S,8R,10S,12R,13S)-6-but-3-enyl-13-[tert-butyl(dimethyl)silyl]oxy-12-[[tert-butyl(dimethyl)silyl]oxymethyl]-3,5,13-trimethyl-2,7,11-trioxatricyclo[8.5.0.03,8]pentadec-14-en-5-yl]oxy-trimethylsilane with MolForge

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Related Compounds

tert-butyl-[(1R)-1-[(2S,4R,5R,6S)-4-[tert-butyl(dimethyl)silyl]oxy-5-methyl-6-[(E)-prop-1-enyl]oxan-2-yl]prop-2-enoxy]-dimethylsilane
CID 11430609
(+/-)-1R,3S,5S-1-tert-Butyldimethylsiloxymethyl-5-(3-hydroxypropyl)-8-oxabicyclo[3.2.1]oct-6-en-3-ol
CID 145925728
tert-butyl-[(1S,2E,4E,7R,8Z,10E)-1-[(2R,4S,5S,6R)-4-[tert-butyl(dimethyl)silyl]oxy-5-methyl-6-[(E)-prop-1-enyl]oxan-2-yl]-5,7,9-trimethyl-11-[(2R,6S)-6-methyl-3,6-dihydro-2H-pyran-2-yl]undeca-2,4,8,10-tetraenoxy]-dimethylsilane
CID 60088511
tert-butyl-[(1S)-1-[(2R,4S,5S,6R)-4-[tert-butyl(dimethyl)silyl]oxy-5-methyl-6-[(E)-prop-1-enyl]oxan-2-yl]prop-2-enoxy]-dimethylsilane
CID 60088512
[(2R,3S,4S,6R)-6-[(1S)-1,2-bis[[tert-butyl(dimethyl)silyl]oxy]ethyl]-3-methyl-2-[(E)-prop-1-enyl]oxan-4-yl]oxy-tert-butyl-dimethylsilane
CID 60088517
[(2R,3S,4S,6R)-6-[(1S)-1,2-bis[[tert-butyl(dimethyl)silyl]oxy]ethyl]-3-methyl-2-prop-1-enyloxan-4-yl]oxy-tert-butyl-dimethylsilane
CID 90771901
tert-butyl-[(1S)-1-[(2R,4S,5S,6R)-4-[tert-butyl(dimethyl)silyl]oxy-5-methyl-6-prop-1-enyloxan-2-yl]prop-2-enoxy]-dimethylsilane
CID 91078694
tert-butyl-[(1S)-1-[(2R,4R,5S,6R)-4-[tert-butyl(dimethyl)silyl]oxy-5-methyl-6-[(E)-prop-1-enyl]oxan-2-yl]prop-2-enoxy]-dimethylsilane
CID 145782106
[(2R,3S,4R,6R)-6-[(1S)-1,2-bis[[tert-butyl(dimethyl)silyl]oxy]ethyl]-3-methyl-2-[(E)-prop-1-enyl]oxan-4-yl]oxy-tert-butyl-dimethylsilane
CID 145782110
[(E,1S)-1-[(2S,3R,4S,5S,6S)-3,4-bis[[tert-butyl(dimethyl)silyl]oxy]-5-methyl-6-prop-2-enyloxan-2-yl]but-2-enoxy]-tert-butyl-dimethylsilane
CID 160114993
[(2S,3R,4R,6S)-6-[(1R)-1,2-bis[[tert-butyl(dimethyl)silyl]oxy]ethyl]-3-methyl-2-[(E)-prop-1-enyl]oxan-4-yl]oxy-tert-butyl-dimethylsilane
CID 10698083
tert-butyl-[[(1R,3S,6R,8S,9R,11S,13R,14R,16S,18R,20S,25R,27S)-8-ethenyl-6,8,14,24,27-pentamethyl-2,7,12,17,21,26-hexaoxahexacyclo[14.12.0.03,13.06,11.018,27.020,25]octacos-23-en-9-yl]oxy]-dimethylsilane
CID 11169511

Frequently Asked Questions

What is the IUPAC name of [(1R,3S,5R,6S,8R,10S,12R,13S)-6-but-3-enyl-13-[tert-butyl(dimethyl)silyl]oxy-12-[[tert-butyl(dimethyl)silyl]oxymethyl]-3,5,13-trimethyl-2,7,11-trioxatricyclo[8.5.0.03,8]pentadec-14-en-5-yl]oxy-trimethylsilane?
The IUPAC name of [(1R,3S,5R,6S,8R,10S,12R,13S)-6-but-3-enyl-13-[tert-butyl(dimethyl)silyl]oxy-12-[[tert-butyl(dimethyl)silyl]oxymethyl]-3,5,13-trimethyl-2,7,11-trioxatricyclo[8.5.0.03,8]pentadec-14-en-5-yl]oxy-trimethylsilane (CID 102175444) is [(1R,3S,5R,6S,8R,10S,12R,13S)-6-but-3-enyl-13-[tert-butyl(dimethyl)silyl]oxy-12-[[tert-butyl(dimethyl)silyl]oxymethyl]-3,5,13-trimethyl-2,7,11-trioxatricyclo[8.5.0.03,8]pentadec-14-en-5-yl]oxy-trimethylsilane.
What is the SMILES notation for [(1R,3S,5R,6S,8R,10S,12R,13S)-6-but-3-enyl-13-[tert-butyl(dimethyl)silyl]oxy-12-[[tert-butyl(dimethyl)silyl]oxymethyl]-3,5,13-trimethyl-2,7,11-trioxatricyclo[8.5.0.03,8]pentadec-14-en-5-yl]oxy-trimethylsilane?
The canonical SMILES for [(1R,3S,5R,6S,8R,10S,12R,13S)-6-but-3-enyl-13-[tert-butyl(dimethyl)silyl]oxy-12-[[tert-butyl(dimethyl)silyl]oxymethyl]-3,5,13-trimethyl-2,7,11-trioxatricyclo[8.5.0.03,8]pentadec-14-en-5-yl]oxy-trimethylsilane is C=CCC[C@@H]1O[C@@H]2C[C@@H]3O[C@H](CO[Si](C)(C)C(C)(C)C)[C@@](C)(O[Si](C)(C)C(C)(C)C)C=C[C@H]3O[C@@]2(C)C[C@@]1(C)O[Si](C)(C)C.
What is the InChIKey of [(1R,3S,5R,6S,8R,10S,12R,13S)-6-but-3-enyl-13-[tert-butyl(dimethyl)silyl]oxy-12-[[tert-butyl(dimethyl)silyl]oxymethyl]-3,5,13-trimethyl-2,7,11-trioxatricyclo[8.5.0.03,8]pentadec-14-en-5-yl]oxy-trimethylsilane?
The InChIKey is NWPPVYTYBFZNCE-FWGVPXQCSA-N. The full InChI is InChI=1S/C35H68O6Si3/c1-18-19-20-28-35(10,40-42(11,12)13)25-34(9)29(38-28)23-27-26(39-34)21-22-33(8,41-44(16,17)32(5,6)7)30(37-27)24-36-43(14,15)31(2,3)4/h18,21-22,26-30H,1,19-20,23-25H2,2-17H3/t26-,27+,28+,29-,30-,33+,34+,35-/m1/s1.
What are the key properties of [(1R,3S,5R,6S,8R,10S,12R,13S)-6-but-3-enyl-13-[tert-butyl(dimethyl)silyl]oxy-12-[[tert-butyl(dimethyl)silyl]oxymethyl]-3,5,13-trimethyl-2,7,11-trioxatricyclo[8.5.0.03,8]pentadec-14-en-5-yl]oxy-trimethylsilane?
[(1R,3S,5R,6S,8R,10S,12R,13S)-6-but-3-enyl-13-[tert-butyl(dimethyl)silyl]oxy-12-[[tert-butyl(dimethyl)silyl]oxymethyl]-3,5,13-trimethyl-2,7,11-trioxatricyclo[8.5.0.03,8]pentadec-14-en-5-yl]oxy-trimethylsilane has a molecular weight of 669.18 g/mol, XLogP of 9.39, 10 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,3S,5R,6S,8R,10S,12R,13S)-6-but-3-enyl-13-[tert-butyl(dimethyl)silyl]oxy-12-[[tert-butyl(dimethyl)silyl]oxymethyl]-3,5,13-trimethyl-2,7,11-trioxatricyclo[8.5.0.03,8]pentadec-14-en-5-yl]oxy-trimethylsilane is sourced from PubChem (CID 102175444), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).