(1R,3R,8S,10R)-8-(1-hydroxy-2-methylpropyl)-9,9-dimethyl-6,10-bis(3-methylbut-2-enyl)-3-(2-trimethylsilyloxypropan-2-yl)-4-oxatricyclo[6.3.1.01,5]dodec-5-ene-7,12-dione

C33H54O5Si — CID 101391319

IUPAC(1R,3R,8S,10R)-8-(1-hydroxy-2-methylpropyl)-9,9-dimethyl-6,10-bis(3-methylbut-2-enyl)-3-(2-trimethylsilyloxypropan-2-yl)-4-oxatricyclo[6.3.1.01,5]dodec-5-ene-7,12-dione
SMILESCC(C)=CCC1=C2O[C@@H](C(C)(C)O[Si](C)(C)C)C[C@]23C[C@@H](CC=C(C)C)C(C)(C)[C@](C(O)C(C)C)(C1=O)C3=O
InChIInChI=1S/C33H54O5Si/c1-20(2)14-16-23-18-32-19-25(31(9,10)38-39(11,12)13)37-28(32)24(17-15-21(3)4)27(35)33(29(32)36,30(23,7)8)26(34)22(5)6/h14-15,22-23,25-26,34H,16-19H2,1-13H3/t23-,25-,26?,32-,33-/m1/s1
InChIKeyORASZPXWORXKAZ-YWJCICOZSA-N
MW558.88 g/mol
LogP7.56
Rot. Bonds9

About (1R,3R,8S,10R)-8-(1-hydroxy-2-methylpropyl)-9,9-dimethyl-6,10-bis(3-methylbut-2-enyl)-3-(2-trimethylsilyloxypropan-2-yl)-4-oxatricyclo[6.3.1.01,5]dodec-5-ene-7,12-dione

(1R,3R,8S,10R)-8-(1-hydroxy-2-methylpropyl)-9,9-dimethyl-6,10-bis(3-methylbut-2-enyl)-3-(2-trimethylsilyloxypropan-2-yl)-4-oxatricyclo[6.3.1.01,5]dodec-5-ene-7,12-dione (PubChem CID 101391319) has the molecular formula C33H54O5Si and a molecular weight of 558.88 g/mol. Its IUPAC name is (1R,3R,8S,10R)-8-(1-hydroxy-2-methylpropyl)-9,9-dimethyl-6,10-bis(3-methylbut-2-enyl)-3-(2-trimethylsilyloxypropan-2-yl)-4-oxatricyclo[6.3.1.01,5]dodec-5-ene-7,12-dione.

Molecular Properties

Compound Name(1R,3R,8S,10R)-8-(1-hydroxy-2-methylpropyl)-9,9-dimethyl-6,10-bis(3-methylbut-2-enyl)-3-(2-trimethylsilyloxypropan-2-yl)-4-oxatricyclo[6.3.1.01,5]dodec-5-ene-7,12-dione
PubChem CID101391319
Molecular FormulaC33H54O5Si
Molecular Weight558.88 g/mol
Exact Mass558.37
IUPAC Name(1R,3R,8S,10R)-8-(1-hydroxy-2-methylpropyl)-9,9-dimethyl-6,10-bis(3-methylbut-2-enyl)-3-(2-trimethylsilyloxypropan-2-yl)-4-oxatricyclo[6.3.1.01,5]dodec-5-ene-7,12-dione
SMILESCC(C)=CCC1=C2O[C@@H](C(C)(C)O[Si](C)(C)C)C[C@]23C[C@@H](CC=C(C)C)C(C)(C)[C@](C(O)C(C)C)(C1=O)C3=O
InChIInChI=1S/C33H54O5Si/c1-20(2)14-16-23-18-32-19-25(31(9,10)38-39(11,12)13)37-28(32)24(17-15-21(3)4)27(35)33(29(32)36,30(23,7)8)26(34)22(5)6/h14-15,22-23,25-26,34H,16-19H2,1-13H3/t23-,25-,26?,32-,33-/m1/s1
InChIKeyORASZPXWORXKAZ-YWJCICOZSA-N
XLogP7.56
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500558.88
LogP ≤ 57.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze (1R,3R,8S,10R)-8-(1-hydroxy-2-methylpropyl)-9,9-dimethyl-6,10-bis(3-methylbut-2-enyl)-3-(2-trimethylsilyloxypropan-2-yl)-4-oxatricyclo[6.3.1.01,5]dodec-5-ene-7,12-dione with MolForge

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Related Compounds

(3S)-3-(2-hydroxypropan-2-yl)-9,9-dimethyl-6,10-bis(3-methylbut-2-enyl)-8-(2-methylpropanoyl)-4-oxatricyclo[6.3.1.01,5]dodec-5-ene-7,12-dione
CID 134852064
3-(2-hydroxypropan-2-yl)-9,9-dimethyl-8-(2-methylbutanoyl)-6,10-bis(3-methylbut-2-enyl)-4-oxatricyclo[6.3.1.01,5]dodec-5-ene-7,12-dione
CID 163047983
(1S,3S,8R,9R,10S)-3-(2-hydroperoxypropan-2-yl)-9-methyl-6,10-bis(3-methylbut-2-enyl)-9-(4-methylpent-3-enyl)-8-(2-methylpropanoyl)-4-oxatricyclo[6.3.1.01,5]dodec-5-ene-7,12-dione
CID 10650676
6-(3-hydroxy-3-methylbutyl)-3-(2-hydroxypropan-2-yl)-9,9-dimethyl-10-(3-methylbut-2-enyl)-8-(2-methylpropanoyl)-4-oxatricyclo[6.3.1.01,5]dodec-5-ene-7,12-dione
CID 162905799
(1S,3S,8R,10R)-8-benzoyl-3-[(2S)-2-hydroxy-6-methylhept-5-en-2-yl]-9,9-dimethyl-6,10-bis(3-methylbut-2-enyl)-4-oxatricyclo[6.3.1.01,5]dodec-5-ene-7,12-dione
CID 162942321
(3S)-8-benzoyl-3-[(2R)-2-hydroxy-6-methylhept-5-en-2-yl]-9,9-dimethyl-6,10-bis(3-methylbut-2-enyl)-4-oxatricyclo[6.3.1.01,5]dodec-5-ene-7,12-dione
CID 86765189
(1S,3S,8R,9R,10S)-9-methyl-6,9,10-tris(3-methylbut-2-enyl)-8-(2-methylpropanoyl)-3-prop-1-en-2-yl-4-oxatricyclo[6.3.1.01,5]dodec-5-ene-7,12-dione
CID 101173146
(1S,3S,8R,9R,10S)-9-methyl-6,10-bis(3-methylbut-2-enyl)-9-(4-methylpent-3-enyl)-8-(2-methylpropanoyl)-3-prop-1-en-2-yl-4-oxatricyclo[6.3.1.01,5]dodec-5-ene-7,12-dione
CID 11135275
(1R,3R,8S,10S)-8-benzoyl-10-(3-hydroxy-3-methylbut-1-enyl)-3-(2-hydroxypropan-2-yl)-9,9-dimethyl-6-(3-methylbut-2-enyl)-4-oxatricyclo[6.3.1.01,5]dodec-5-ene-7,12-dione
CID 163035213
(1S,3S,8R,9R,10S)-6-[[(2S,4R)-4-(hydroxymethyl)-3,3,5,5-tetramethyloxolan-2-yl]methyl]-3-(2-hydroxypropan-2-yl)-9-methyl-10-(3-methylbut-2-enyl)-9-(4-methylpent-3-enyl)-8-(2-methylpropanoyl)-4-oxatricyclo[6.3.1.01,5]dodec-5-ene-7,12-dione
CID 73347651
(1S,5S,7R)-4-hydroxy-3-(3-hydroxy-3-methylbutyl)-8,8-dimethyl-1-[(2R)-2-methylbutanoyl]-5,7-bis(3-methylbut-2-enyl)bicyclo[3.3.1]non-3-ene-2,9-dione
CID 163044486
(1R,4S,8R,10R)-8-benzoyl-1-(3,7-dimethylocta-2,6-dienyl)-4-(2-hydroxypropan-2-yl)-9,9-dimethyl-10-(3-methylbut-2-enyl)-3-oxatricyclo[6.3.1.02,6]dodec-2(6)-ene-7,12-dione
CID 162805218

Frequently Asked Questions

What is the IUPAC name of (1R,3R,8S,10R)-8-(1-hydroxy-2-methylpropyl)-9,9-dimethyl-6,10-bis(3-methylbut-2-enyl)-3-(2-trimethylsilyloxypropan-2-yl)-4-oxatricyclo[6.3.1.01,5]dodec-5-ene-7,12-dione?
The IUPAC name of (1R,3R,8S,10R)-8-(1-hydroxy-2-methylpropyl)-9,9-dimethyl-6,10-bis(3-methylbut-2-enyl)-3-(2-trimethylsilyloxypropan-2-yl)-4-oxatricyclo[6.3.1.01,5]dodec-5-ene-7,12-dione (CID 101391319) is (1R,3R,8S,10R)-8-(1-hydroxy-2-methylpropyl)-9,9-dimethyl-6,10-bis(3-methylbut-2-enyl)-3-(2-trimethylsilyloxypropan-2-yl)-4-oxatricyclo[6.3.1.01,5]dodec-5-ene-7,12-dione.
What is the SMILES notation for (1R,3R,8S,10R)-8-(1-hydroxy-2-methylpropyl)-9,9-dimethyl-6,10-bis(3-methylbut-2-enyl)-3-(2-trimethylsilyloxypropan-2-yl)-4-oxatricyclo[6.3.1.01,5]dodec-5-ene-7,12-dione?
The canonical SMILES for (1R,3R,8S,10R)-8-(1-hydroxy-2-methylpropyl)-9,9-dimethyl-6,10-bis(3-methylbut-2-enyl)-3-(2-trimethylsilyloxypropan-2-yl)-4-oxatricyclo[6.3.1.01,5]dodec-5-ene-7,12-dione is CC(C)=CCC1=C2O[C@@H](C(C)(C)O[Si](C)(C)C)C[C@]23C[C@@H](CC=C(C)C)C(C)(C)[C@](C(O)C(C)C)(C1=O)C3=O.
What is the InChIKey of (1R,3R,8S,10R)-8-(1-hydroxy-2-methylpropyl)-9,9-dimethyl-6,10-bis(3-methylbut-2-enyl)-3-(2-trimethylsilyloxypropan-2-yl)-4-oxatricyclo[6.3.1.01,5]dodec-5-ene-7,12-dione?
The InChIKey is ORASZPXWORXKAZ-YWJCICOZSA-N. The full InChI is InChI=1S/C33H54O5Si/c1-20(2)14-16-23-18-32-19-25(31(9,10)38-39(11,12)13)37-28(32)24(17-15-21(3)4)27(35)33(29(32)36,30(23,7)8)26(34)22(5)6/h14-15,22-23,25-26,34H,16-19H2,1-13H3/t23-,25-,26?,32-,33-/m1/s1.
What are the key properties of (1R,3R,8S,10R)-8-(1-hydroxy-2-methylpropyl)-9,9-dimethyl-6,10-bis(3-methylbut-2-enyl)-3-(2-trimethylsilyloxypropan-2-yl)-4-oxatricyclo[6.3.1.01,5]dodec-5-ene-7,12-dione?
(1R,3R,8S,10R)-8-(1-hydroxy-2-methylpropyl)-9,9-dimethyl-6,10-bis(3-methylbut-2-enyl)-3-(2-trimethylsilyloxypropan-2-yl)-4-oxatricyclo[6.3.1.01,5]dodec-5-ene-7,12-dione has a molecular weight of 558.88 g/mol, XLogP of 7.56, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,3R,8S,10R)-8-(1-hydroxy-2-methylpropyl)-9,9-dimethyl-6,10-bis(3-methylbut-2-enyl)-3-(2-trimethylsilyloxypropan-2-yl)-4-oxatricyclo[6.3.1.01,5]dodec-5-ene-7,12-dione is sourced from PubChem (CID 101391319), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).