(1S,5S,7Z,11R)-8-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-(hydroxymethyl)-1-methyl-5-(4-methylpent-3-enyl)-12-oxabicyclo[9.1.0]dodec-7-en-4-ol

C26H48O4Si — CID 23233003

IUPAC(1S,5S,7Z,11R)-8-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-(hydroxymethyl)-1-methyl-5-(4-methylpent-3-enyl)-12-oxabicyclo[9.1.0]dodec-7-en-4-ol
SMILESCC(C)=CCC[C@@]1(CO)C/C=C(\CO[Si](C)(C)C(C)(C)C)CC[C@H]2O[C@@]2(C)CCC1O
InChIInChI=1S/C26H48O4Si/c1-20(2)10-9-15-26(19-27)17-13-21(18-29-31(7,8)24(3,4)5)11-12-23-25(6,30-23)16-14-22(26)28/h10,13,22-23,27-28H,9,11-12,14-19H2,1-8H3/b21-13-/t22?,23-,25+,26+/m1/s1
InChIKeyXGMQYEICTGJSAQ-QHOJYSAUSA-N
MW452.75 g/mol
LogP6.14
Rot. Bonds7

About (1S,5S,7Z,11R)-8-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-(hydroxymethyl)-1-methyl-5-(4-methylpent-3-enyl)-12-oxabicyclo[9.1.0]dodec-7-en-4-ol

(1S,5S,7Z,11R)-8-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-(hydroxymethyl)-1-methyl-5-(4-methylpent-3-enyl)-12-oxabicyclo[9.1.0]dodec-7-en-4-ol (PubChem CID 23233003) has the molecular formula C26H48O4Si and a molecular weight of 452.75 g/mol. Its IUPAC name is (1S,5S,7Z,11R)-8-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-(hydroxymethyl)-1-methyl-5-(4-methylpent-3-enyl)-12-oxabicyclo[9.1.0]dodec-7-en-4-ol.

Molecular Properties

Compound Name(1S,5S,7Z,11R)-8-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-(hydroxymethyl)-1-methyl-5-(4-methylpent-3-enyl)-12-oxabicyclo[9.1.0]dodec-7-en-4-ol
PubChem CID23233003
Molecular FormulaC26H48O4Si
Molecular Weight452.75 g/mol
Exact Mass452.33
IUPAC Name(1S,5S,7Z,11R)-8-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-(hydroxymethyl)-1-methyl-5-(4-methylpent-3-enyl)-12-oxabicyclo[9.1.0]dodec-7-en-4-ol
SMILESCC(C)=CCC[C@@]1(CO)C/C=C(\CO[Si](C)(C)C(C)(C)C)CC[C@H]2O[C@@]2(C)CCC1O
InChIInChI=1S/C26H48O4Si/c1-20(2)10-9-15-26(19-27)17-13-21(18-29-31(7,8)24(3,4)5)11-12-23-25(6,30-23)16-14-22(26)28/h10,13,22-23,27-28H,9,11-12,14-19H2,1-8H3/b21-13-/t22?,23-,25+,26+/m1/s1
InChIKeyXGMQYEICTGJSAQ-QHOJYSAUSA-N
XLogP6.14
TPSA62.22 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500452.75
LogP ≤ 56.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

((5-((2S,3S)-3-((2,6-Dimethoxy-1-(3-methylbut-2-en-1-yl)cyclohexa-2,5-dien-1-yl)methyl)-2-methyloxiran-2-yl)-2-methylpentan-2-yl)oxy)triethylsilane
CID 71520045
[(3R)-3-[(E,2R,3S,4S)-2,4-bis[[tert-butyl(dimethyl)silyl]oxy]-3-methylhept-5-enyl]oxiran-2-yl]methanol
CID 135012529
[(2S,3S)-3-[(E,2S,3R,4R)-2,4-bis[[tert-butyl(dimethyl)silyl]oxy]-3-methylhept-5-enyl]oxiran-2-yl]methanol
CID 10884763
[(2R,3S)-3-[(E,2S,3R,4R)-2,4-bis[[tert-butyl(dimethyl)silyl]oxy]-3-methylhept-5-enyl]oxiran-2-yl]methanol
CID 15457492
(E,4R)-4-methyl-4-triethylsilyloxy-5-[(2R,3R)-3-[(2S,3S)-3-triethylsilyloxypentan-2-yl]oxiran-2-yl]pent-2-en-1-ol
CID 87211124
[(2S,3S)-3-[(2S,3R,4R)-2,4-bis[[tert-butyl(dimethyl)silyl]oxy]-3-methylhept-5-enyl]oxiran-2-yl]methanol
CID 91192829
(4R,4aR,5S,8aR)-7-[tert-butyl(dimethyl)silyl]oxy-4a-(hydroxymethyl)-5-methoxy-2,2-dimethyl-4,5,8,8a-tetrahydro-3H-chromen-4-ol
CID 10714355
(R)-[(2S,3S)-3-(2-methylpropyl)oxiran-2-yl]-[(1R,2R)-4-methyl-2-triethylsilyloxycyclohex-3-en-1-yl]methanol
CID 10904358
(R)-[(2R,3R)-3-(2-methylpropyl)oxiran-2-yl]-[(1R,2R)-4-methyl-2-triethylsilyloxycyclohex-3-en-1-yl]methanol
CID 11013672
tert-butyl-[[(1S,4Z,7S,8E,11S)-7,11-dimethyl-7-(4-methylpent-3-enyl)-12-oxabicyclo[9.1.0]dodeca-4,8-dien-4-yl]methoxy]-dimethylsilane
CID 11189302
(1S,5S,7Z,11S)-8-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-(hydroxymethyl)-1-methyl-5-(4-methylpent-3-enyl)-12-oxabicyclo[9.1.0]dodec-7-en-4-ol
CID 11476514
[(2R,3R)-3-[(E,2R,3S,4S)-2,4-bis[[tert-butyl(dimethyl)silyl]oxy]-3-methylhept-5-enyl]oxiran-2-yl]methanol
CID 11751163

Frequently Asked Questions

What is the IUPAC name of (1S,5S,7Z,11R)-8-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-(hydroxymethyl)-1-methyl-5-(4-methylpent-3-enyl)-12-oxabicyclo[9.1.0]dodec-7-en-4-ol?
The IUPAC name of (1S,5S,7Z,11R)-8-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-(hydroxymethyl)-1-methyl-5-(4-methylpent-3-enyl)-12-oxabicyclo[9.1.0]dodec-7-en-4-ol (CID 23233003) is (1S,5S,7Z,11R)-8-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-(hydroxymethyl)-1-methyl-5-(4-methylpent-3-enyl)-12-oxabicyclo[9.1.0]dodec-7-en-4-ol.
What is the SMILES notation for (1S,5S,7Z,11R)-8-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-(hydroxymethyl)-1-methyl-5-(4-methylpent-3-enyl)-12-oxabicyclo[9.1.0]dodec-7-en-4-ol?
The canonical SMILES for (1S,5S,7Z,11R)-8-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-(hydroxymethyl)-1-methyl-5-(4-methylpent-3-enyl)-12-oxabicyclo[9.1.0]dodec-7-en-4-ol is CC(C)=CCC[C@@]1(CO)C/C=C(\CO[Si](C)(C)C(C)(C)C)CC[C@H]2O[C@@]2(C)CCC1O.
What is the InChIKey of (1S,5S,7Z,11R)-8-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-(hydroxymethyl)-1-methyl-5-(4-methylpent-3-enyl)-12-oxabicyclo[9.1.0]dodec-7-en-4-ol?
The InChIKey is XGMQYEICTGJSAQ-QHOJYSAUSA-N. The full InChI is InChI=1S/C26H48O4Si/c1-20(2)10-9-15-26(19-27)17-13-21(18-29-31(7,8)24(3,4)5)11-12-23-25(6,30-23)16-14-22(26)28/h10,13,22-23,27-28H,9,11-12,14-19H2,1-8H3/b21-13-/t22?,23-,25+,26+/m1/s1.
What are the key properties of (1S,5S,7Z,11R)-8-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-(hydroxymethyl)-1-methyl-5-(4-methylpent-3-enyl)-12-oxabicyclo[9.1.0]dodec-7-en-4-ol?
(1S,5S,7Z,11R)-8-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-(hydroxymethyl)-1-methyl-5-(4-methylpent-3-enyl)-12-oxabicyclo[9.1.0]dodec-7-en-4-ol has a molecular weight of 452.75 g/mol, XLogP of 6.14, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,5S,7Z,11R)-8-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-(hydroxymethyl)-1-methyl-5-(4-methylpent-3-enyl)-12-oxabicyclo[9.1.0]dodec-7-en-4-ol is sourced from PubChem (CID 23233003), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).