(1R,2R,6S,9S,10S)-10-[tert-butyl(dimethyl)silyl]oxy-5,9,17,17-tetramethyl-15-oxatetracyclo[7.6.1.12,6.013,16]heptadeca-4,13(16)-diene-7,14-dione

C26H40O4Si — CID 11026648

IUPAC(1R,2R,6S,9S,10S)-10-[tert-butyl(dimethyl)silyl]oxy-5,9,17,17-tetramethyl-15-oxatetracyclo[7.6.1.12,6.013,16]heptadeca-4,13(16)-diene-7,14-dione
SMILESCC1=CC[C@H]2[C@H]3OC(=O)C4=C3[C@](C)(CC(=O)[C@@H]1C2(C)C)[C@@H](O[Si](C)(C)C(C)(C)C)CC4
InChIInChI=1S/C26H40O4Si/c1-15-10-12-17-22-21-16(23(28)29-22)11-13-19(30-31(8,9)24(2,3)4)26(21,7)14-18(27)20(15)25(17,5)6/h10,17,19-20,22H,11-14H2,1-9H3/t17-,19-,20+,22+,26+/m0/s1
InChIKeyNNUVVQXIWASTMZ-GIXZVOAJSA-N
MW444.69 g/mol
LogP5.98
Rot. Bonds2

About (1R,2R,6S,9S,10S)-10-[tert-butyl(dimethyl)silyl]oxy-5,9,17,17-tetramethyl-15-oxatetracyclo[7.6.1.12,6.013,16]heptadeca-4,13(16)-diene-7,14-dione

(1R,2R,6S,9S,10S)-10-[tert-butyl(dimethyl)silyl]oxy-5,9,17,17-tetramethyl-15-oxatetracyclo[7.6.1.12,6.013,16]heptadeca-4,13(16)-diene-7,14-dione (PubChem CID 11026648) has the molecular formula C26H40O4Si and a molecular weight of 444.69 g/mol. Its IUPAC name is (1R,2R,6S,9S,10S)-10-[tert-butyl(dimethyl)silyl]oxy-5,9,17,17-tetramethyl-15-oxatetracyclo[7.6.1.12,6.013,16]heptadeca-4,13(16)-diene-7,14-dione.

Molecular Properties

Compound Name(1R,2R,6S,9S,10S)-10-[tert-butyl(dimethyl)silyl]oxy-5,9,17,17-tetramethyl-15-oxatetracyclo[7.6.1.12,6.013,16]heptadeca-4,13(16)-diene-7,14-dione
PubChem CID11026648
Molecular FormulaC26H40O4Si
Molecular Weight444.69 g/mol
Exact Mass444.27
IUPAC Name(1R,2R,6S,9S,10S)-10-[tert-butyl(dimethyl)silyl]oxy-5,9,17,17-tetramethyl-15-oxatetracyclo[7.6.1.12,6.013,16]heptadeca-4,13(16)-diene-7,14-dione
SMILESCC1=CC[C@H]2[C@H]3OC(=O)C4=C3[C@](C)(CC(=O)[C@@H]1C2(C)C)[C@@H](O[Si](C)(C)C(C)(C)C)CC4
InChIInChI=1S/C26H40O4Si/c1-15-10-12-17-22-21-16(23(28)29-22)11-13-19(30-31(8,9)24(2,3)4)26(21,7)14-18(27)20(15)25(17,5)6/h10,17,19-20,22H,11-14H2,1-9H3/t17-,19-,20+,22+,26+/m0/s1
InChIKeyNNUVVQXIWASTMZ-GIXZVOAJSA-N
XLogP5.98
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500444.69
LogP ≤ 55.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

[(1R,2R,3R,5S,8R,9R,10R)-9,10-diacetyloxy-8,12,15,15-tetramethyl-4-methylidene-13-oxo-5-triethylsilyloxy-2-tricyclo[9.3.1.03,8]pentadec-11-enyl] acetate
CID 44351534
Taxchinin N
CID 16099558
[(1R,4S,7R,9S,12R)-7-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-methyl-3-oxo-2-oxatricyclo[6.3.1.04,12]dodec-10-en-9-yl] acetate
CID 154716462
(2,4,7,8-Tetraacetyloxy-5,9,17,17-tetramethyl-14-oxo-15-oxatetracyclo[7.6.1.12,6.013,16]heptadeca-5,12-dien-10-yl) acetate
CID 162871608
dimethyl (4S,4aS,8aS)-5,5,8a-trimethyl-4-triethylsilyloxy-3,4,4a,6,7,8-hexahydronaphthalene-1,2-dicarboxylate
CID 178258758
[(1R,2R,3R,8R,9R,10R)-2,9,10-triacetyloxy-8,12,15,15-tetramethyl-13-oxo-4-tricyclo[9.3.1.03,8]pentadeca-4,11-dienyl]methyl acetate
CID 10649578
(3S,3aR,4S,4aR,8aS)-4-[[tert-butyl(dimethyl)silyl]oxymethyl]-3-methyl-3a,4,4a,5,6,7,8,8a-octahydro-3H-benzo[f][2]benzofuran-1-one
CID 10712864
methyl (1R,3S,7S,8S,11S)-7-[tert-butyl(dimethyl)silyl]oxy-8,12,15,15-tetramethyl-2,10-dioxotricyclo[9.3.1.03,8]pentadeca-4,12-diene-4-carboxylate
CID 10928859
[(1R,2R,6R,7S,12S,16R)-9-[tert-butyl(dimethyl)silyl]oxy-2,4-dimethyl-3,14-dioxo-13-oxatetracyclo[8.6.0.02,7.012,16]hexadeca-4,9-dien-6-yl] acetate
CID 10961550
[(5aS,6R,9aR,9bR)-4-[tert-butyl(dimethyl)silyl]oxy-8,9a-dimethyl-9-oxo-2,3,5,5a,6,9b-hexahydro-1H-cyclopenta[a]naphthalen-6-yl] acetate
CID 10971485
(1R,2R,6S,9S,10S)-10-[tert-butyl(dimethyl)silyl]oxy-1-hydroxy-5,9,17,17-tetramethyl-15-oxatetracyclo[7.6.1.12,6.013,16]heptadeca-4,13(16)-diene-7,14-dione
CID 10972589
[(1R,2R,3R,5S,8R,9R,10R)-9,10-diacetyloxy-5-[tert-butyl(dimethyl)silyl]oxy-8,12,15,15-tetramethyl-4-methylidene-13-oxo-2-tricyclo[9.3.1.03,8]pentadec-11-enyl] acetate
CID 10973989

Frequently Asked Questions

What is the IUPAC name of (1R,2R,6S,9S,10S)-10-[tert-butyl(dimethyl)silyl]oxy-5,9,17,17-tetramethyl-15-oxatetracyclo[7.6.1.12,6.013,16]heptadeca-4,13(16)-diene-7,14-dione?
The IUPAC name of (1R,2R,6S,9S,10S)-10-[tert-butyl(dimethyl)silyl]oxy-5,9,17,17-tetramethyl-15-oxatetracyclo[7.6.1.12,6.013,16]heptadeca-4,13(16)-diene-7,14-dione (CID 11026648) is (1R,2R,6S,9S,10S)-10-[tert-butyl(dimethyl)silyl]oxy-5,9,17,17-tetramethyl-15-oxatetracyclo[7.6.1.12,6.013,16]heptadeca-4,13(16)-diene-7,14-dione.
What is the SMILES notation for (1R,2R,6S,9S,10S)-10-[tert-butyl(dimethyl)silyl]oxy-5,9,17,17-tetramethyl-15-oxatetracyclo[7.6.1.12,6.013,16]heptadeca-4,13(16)-diene-7,14-dione?
The canonical SMILES for (1R,2R,6S,9S,10S)-10-[tert-butyl(dimethyl)silyl]oxy-5,9,17,17-tetramethyl-15-oxatetracyclo[7.6.1.12,6.013,16]heptadeca-4,13(16)-diene-7,14-dione is CC1=CC[C@H]2[C@H]3OC(=O)C4=C3[C@](C)(CC(=O)[C@@H]1C2(C)C)[C@@H](O[Si](C)(C)C(C)(C)C)CC4.
What is the InChIKey of (1R,2R,6S,9S,10S)-10-[tert-butyl(dimethyl)silyl]oxy-5,9,17,17-tetramethyl-15-oxatetracyclo[7.6.1.12,6.013,16]heptadeca-4,13(16)-diene-7,14-dione?
The InChIKey is NNUVVQXIWASTMZ-GIXZVOAJSA-N. The full InChI is InChI=1S/C26H40O4Si/c1-15-10-12-17-22-21-16(23(28)29-22)11-13-19(30-31(8,9)24(2,3)4)26(21,7)14-18(27)20(15)25(17,5)6/h10,17,19-20,22H,11-14H2,1-9H3/t17-,19-,20+,22+,26+/m0/s1.
What are the key properties of (1R,2R,6S,9S,10S)-10-[tert-butyl(dimethyl)silyl]oxy-5,9,17,17-tetramethyl-15-oxatetracyclo[7.6.1.12,6.013,16]heptadeca-4,13(16)-diene-7,14-dione?
(1R,2R,6S,9S,10S)-10-[tert-butyl(dimethyl)silyl]oxy-5,9,17,17-tetramethyl-15-oxatetracyclo[7.6.1.12,6.013,16]heptadeca-4,13(16)-diene-7,14-dione has a molecular weight of 444.69 g/mol, XLogP of 5.98, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2R,6S,9S,10S)-10-[tert-butyl(dimethyl)silyl]oxy-5,9,17,17-tetramethyl-15-oxatetracyclo[7.6.1.12,6.013,16]heptadeca-4,13(16)-diene-7,14-dione is sourced from PubChem (CID 11026648), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).