(3S,8S,9S,12R)-3-[3-[tert-butyl(dimethyl)silyl]oxypropyl]-1,9,12-trimethyl-4-prop-2-enoyltricyclo[6.3.1.03,9]dodec-4-en-2-one

C27H44O3Si — CID 134848607

IUPAC(3S,8S,9S,12R)-3-[3-[tert-butyl(dimethyl)silyl]oxypropyl]-1,9,12-trimethyl-4-prop-2-enoyltricyclo[6.3.1.03,9]dodec-4-en-2-one
SMILESC=CC(=O)C1=CCC[C@H]2[C@@H](C)C3(C)CC[C@]2(C)[C@]1(CCCO[Si](C)(C)C(C)(C)C)C3=O
InChIInChI=1S/C27H44O3Si/c1-10-22(28)21-14-11-13-20-19(2)25(6)16-17-26(20,7)27(21,23(25)29)15-12-18-30-31(8,9)24(3,4)5/h10,14,19-20H,1,11-13,15-18H2,2-9H3/t19-,20+,25?,26+,27+/m1/s1
InChIKeyAKYZMPZNDQKUHN-KXQNSYOFSA-N
MW444.73 g/mol
LogP6.89
Rot. Bonds7

About (3S,8S,9S,12R)-3-[3-[tert-butyl(dimethyl)silyl]oxypropyl]-1,9,12-trimethyl-4-prop-2-enoyltricyclo[6.3.1.03,9]dodec-4-en-2-one

(3S,8S,9S,12R)-3-[3-[tert-butyl(dimethyl)silyl]oxypropyl]-1,9,12-trimethyl-4-prop-2-enoyltricyclo[6.3.1.03,9]dodec-4-en-2-one (PubChem CID 134848607) has the molecular formula C27H44O3Si and a molecular weight of 444.73 g/mol. Its IUPAC name is (3S,8S,9S,12R)-3-[3-[tert-butyl(dimethyl)silyl]oxypropyl]-1,9,12-trimethyl-4-prop-2-enoyltricyclo[6.3.1.03,9]dodec-4-en-2-one.

Molecular Properties

Compound Name(3S,8S,9S,12R)-3-[3-[tert-butyl(dimethyl)silyl]oxypropyl]-1,9,12-trimethyl-4-prop-2-enoyltricyclo[6.3.1.03,9]dodec-4-en-2-one
PubChem CID134848607
Molecular FormulaC27H44O3Si
Molecular Weight444.73 g/mol
Exact Mass444.31
IUPAC Name(3S,8S,9S,12R)-3-[3-[tert-butyl(dimethyl)silyl]oxypropyl]-1,9,12-trimethyl-4-prop-2-enoyltricyclo[6.3.1.03,9]dodec-4-en-2-one
SMILESC=CC(=O)C1=CCC[C@H]2[C@@H](C)C3(C)CC[C@]2(C)[C@]1(CCCO[Si](C)(C)C(C)(C)C)C3=O
InChIInChI=1S/C27H44O3Si/c1-10-22(28)21-14-11-13-20-19(2)25(6)16-17-26(20,7)27(21,23(25)29)15-12-18-30-31(8,9)24(3,4)5/h10,14,19-20H,1,11-13,15-18H2,2-9H3/t19-,20+,25?,26+,27+/m1/s1
InChIKeyAKYZMPZNDQKUHN-KXQNSYOFSA-N
XLogP6.89
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500444.73
LogP ≤ 56.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

21-Methyl-11beta-(trimethylsiloxy)-pregna-1,4,16-trien-3,20-dione
CID 10573746
11beta-Trimethylsilyloxy-1,4,16-pregnatriene-3,20-dione
CID 11079860
(3S,8R,9S,10R,13S,14S)-3-[tert-butyl(dimethyl)silyl]oxy-10,13-dimethyl-1,2,3,4,7,8,9,11,12,14-decahydrocyclopenta[a]phenanthren-17-one
CID 12149919
(4aS,8aS,10aR)-8a-[[tert-butyl(dimethyl)silyl]oxymethyl]-1,1,4a-trimethyl-3,4,6,7,8,9,10,10a-octahydrophenanthren-2-one
CID 59214813
(1S,2R,7R,8S)-10-[tert-butyl(dimethyl)silyl]oxy-1-methyltricyclo[6.2.2.02,7]dodeca-4,9-diene-3,6-dione
CID 10903711
(4S)-4-[2-[(1S,2S,4S,5S)-4-[tert-butyl(dimethyl)silyl]oxy-2,6,6-trimethyl-2-bicyclo[3.1.1]heptanyl]ethyl]-4-methylcyclohex-2-en-1-one
CID 11246714
(4R)-4-[2-[(1S,2S,4S,5S)-4-[tert-butyl(dimethyl)silyl]oxy-2,6,6-trimethyl-2-bicyclo[3.1.1]heptanyl]ethyl]-4-methylcyclohex-2-en-1-one
CID 134865170
1-[(1R,2S,4S)-1,6-dimethyl-5-trimethylsilyloxy-2-bicyclo[2.2.2]oct-5-enyl]prop-2-en-1-one
CID 134889205
1-[(1R,2R,4S)-1,6-dimethyl-5-trimethylsilyloxy-2-bicyclo[2.2.2]oct-5-enyl]prop-2-en-1-one
CID 134979842
1-[(1'R,2'R,5'S,6'R,10'S)-10'-tri(propan-2-yl)silyloxyspiro[cyclopropane-1,11'-tricyclo[4.3.1.12,5]undeca-3,7-diene]-8'-yl]ethanone
CID 146020458
(2R,7R)-10-[tert-butyl(dimethyl)silyl]oxy-1-methyltricyclo[6.2.2.02,7]dodeca-4,9-diene-3,6-dione
CID 154716460
(3aR,7aS)-7a-(3-((tert-butyldimethylsilyl)oxy)propyl)-3,3,6-trimethyl-3,3a,4,6,7,7a-hexahydro-5H-inden-5-one
CID 162786797

Frequently Asked Questions

What is the IUPAC name of (3S,8S,9S,12R)-3-[3-[tert-butyl(dimethyl)silyl]oxypropyl]-1,9,12-trimethyl-4-prop-2-enoyltricyclo[6.3.1.03,9]dodec-4-en-2-one?
The IUPAC name of (3S,8S,9S,12R)-3-[3-[tert-butyl(dimethyl)silyl]oxypropyl]-1,9,12-trimethyl-4-prop-2-enoyltricyclo[6.3.1.03,9]dodec-4-en-2-one (CID 134848607) is (3S,8S,9S,12R)-3-[3-[tert-butyl(dimethyl)silyl]oxypropyl]-1,9,12-trimethyl-4-prop-2-enoyltricyclo[6.3.1.03,9]dodec-4-en-2-one.
What is the SMILES notation for (3S,8S,9S,12R)-3-[3-[tert-butyl(dimethyl)silyl]oxypropyl]-1,9,12-trimethyl-4-prop-2-enoyltricyclo[6.3.1.03,9]dodec-4-en-2-one?
The canonical SMILES for (3S,8S,9S,12R)-3-[3-[tert-butyl(dimethyl)silyl]oxypropyl]-1,9,12-trimethyl-4-prop-2-enoyltricyclo[6.3.1.03,9]dodec-4-en-2-one is C=CC(=O)C1=CCC[C@H]2[C@@H](C)C3(C)CC[C@]2(C)[C@]1(CCCO[Si](C)(C)C(C)(C)C)C3=O.
What is the InChIKey of (3S,8S,9S,12R)-3-[3-[tert-butyl(dimethyl)silyl]oxypropyl]-1,9,12-trimethyl-4-prop-2-enoyltricyclo[6.3.1.03,9]dodec-4-en-2-one?
The InChIKey is AKYZMPZNDQKUHN-KXQNSYOFSA-N. The full InChI is InChI=1S/C27H44O3Si/c1-10-22(28)21-14-11-13-20-19(2)25(6)16-17-26(20,7)27(21,23(25)29)15-12-18-30-31(8,9)24(3,4)5/h10,14,19-20H,1,11-13,15-18H2,2-9H3/t19-,20+,25?,26+,27+/m1/s1.
What are the key properties of (3S,8S,9S,12R)-3-[3-[tert-butyl(dimethyl)silyl]oxypropyl]-1,9,12-trimethyl-4-prop-2-enoyltricyclo[6.3.1.03,9]dodec-4-en-2-one?
(3S,8S,9S,12R)-3-[3-[tert-butyl(dimethyl)silyl]oxypropyl]-1,9,12-trimethyl-4-prop-2-enoyltricyclo[6.3.1.03,9]dodec-4-en-2-one has a molecular weight of 444.73 g/mol, XLogP of 6.89, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,8S,9S,12R)-3-[3-[tert-butyl(dimethyl)silyl]oxypropyl]-1,9,12-trimethyl-4-prop-2-enoyltricyclo[6.3.1.03,9]dodec-4-en-2-one is sourced from PubChem (CID 134848607), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).