(1S,2R,3R,7R,8R,9S,11S)-13-[tert-butyl(dimethyl)silyl]oxy-11-[[tert-butyl(dimethyl)silyl]oxymethyl]-2-ethenyl-5,5-dimethyl-8-phenylmethoxy-4,6,15-trioxatetracyclo[9.3.1.01,9.03,7]pentadec-12-en-14-one

C36H56O7Si2 — CID 52918474

IUPAC(1S,2R,3R,7R,8R,9S,11S)-13-[tert-butyl(dimethyl)silyl]oxy-11-[[tert-butyl(dimethyl)silyl]oxymethyl]-2-ethenyl-5,5-dimethyl-8-phenylmethoxy-4,6,15-trioxatetracyclo[9.3.1.01,9.03,7]pentadec-12-en-14-one
SMILESC=C[C@@H]1[C@H]2OC(C)(C)O[C@@H]2[C@H](OCc2ccccc2)[C@@H]2C[C@@]3(CO[Si](C)(C)C(C)(C)C)C=C(O[Si](C)(C)C(C)(C)C)C(=O)[C@@]12O3
InChIInChI=1S/C36H56O7Si2/c1-14-25-29-30(41-34(8,9)40-29)28(38-22-24-18-16-15-17-19-24)26-20-35(23-39-44(10,11)32(2,3)4)21-27(31(37)36(25,26)43-35)42-45(12,13)33(5,6)7/h14-19,21,25-26,28-30H,1,20,22-23H2,2-13H3/t25-,26+,28-,29-,30-,35+,36-/m1/s1
InChIKeyRTFSVERUZZLOBP-YOWMXZEJSA-N
MW657.01 g/mol
LogP7.93
Rot. Bonds9

About (1S,2R,3R,7R,8R,9S,11S)-13-[tert-butyl(dimethyl)silyl]oxy-11-[[tert-butyl(dimethyl)silyl]oxymethyl]-2-ethenyl-5,5-dimethyl-8-phenylmethoxy-4,6,15-trioxatetracyclo[9.3.1.01,9.03,7]pentadec-12-en-14-one

(1S,2R,3R,7R,8R,9S,11S)-13-[tert-butyl(dimethyl)silyl]oxy-11-[[tert-butyl(dimethyl)silyl]oxymethyl]-2-ethenyl-5,5-dimethyl-8-phenylmethoxy-4,6,15-trioxatetracyclo[9.3.1.01,9.03,7]pentadec-12-en-14-one (PubChem CID 52918474) has the molecular formula C36H56O7Si2 and a molecular weight of 657.01 g/mol. Its IUPAC name is (1S,2R,3R,7R,8R,9S,11S)-13-[tert-butyl(dimethyl)silyl]oxy-11-[[tert-butyl(dimethyl)silyl]oxymethyl]-2-ethenyl-5,5-dimethyl-8-phenylmethoxy-4,6,15-trioxatetracyclo[9.3.1.01,9.03,7]pentadec-12-en-14-one.

Molecular Properties

Compound Name(1S,2R,3R,7R,8R,9S,11S)-13-[tert-butyl(dimethyl)silyl]oxy-11-[[tert-butyl(dimethyl)silyl]oxymethyl]-2-ethenyl-5,5-dimethyl-8-phenylmethoxy-4,6,15-trioxatetracyclo[9.3.1.01,9.03,7]pentadec-12-en-14-one
PubChem CID52918474
Molecular FormulaC36H56O7Si2
Molecular Weight657.01 g/mol
Exact Mass656.36
IUPAC Name(1S,2R,3R,7R,8R,9S,11S)-13-[tert-butyl(dimethyl)silyl]oxy-11-[[tert-butyl(dimethyl)silyl]oxymethyl]-2-ethenyl-5,5-dimethyl-8-phenylmethoxy-4,6,15-trioxatetracyclo[9.3.1.01,9.03,7]pentadec-12-en-14-one
SMILESC=C[C@@H]1[C@H]2OC(C)(C)O[C@@H]2[C@H](OCc2ccccc2)[C@@H]2C[C@@]3(CO[Si](C)(C)C(C)(C)C)C=C(O[Si](C)(C)C(C)(C)C)C(=O)[C@@]12O3
InChIInChI=1S/C36H56O7Si2/c1-14-25-29-30(41-34(8,9)40-29)28(38-22-24-18-16-15-17-19-24)26-20-35(23-39-44(10,11)32(2,3)4)21-27(31(37)36(25,26)43-35)42-45(12,13)33(5,6)7/h14-19,21,25-26,28-30H,1,20,22-23H2,2-13H3/t25-,26+,28-,29-,30-,35+,36-/m1/s1
InChIKeyRTFSVERUZZLOBP-YOWMXZEJSA-N
XLogP7.93
TPSA72.45 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500657.01
LogP ≤ 57.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze (1S,2R,3R,7R,8R,9S,11S)-13-[tert-butyl(dimethyl)silyl]oxy-11-[[tert-butyl(dimethyl)silyl]oxymethyl]-2-ethenyl-5,5-dimethyl-8-phenylmethoxy-4,6,15-trioxatetracyclo[9.3.1.01,9.03,7]pentadec-12-en-14-one with MolForge

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Related Compounds

[(1R,2R,6R,10S,11R,15R,17R)-6-hydroxy-4,17-dimethyl-5-oxo-1-phenylmethoxy-15-prop-1-en-2-yl-12,14-dioxatetracyclo[8.7.0.02,6.011,15]heptadeca-3,8-dien-8-yl]methyl 2-phenylacetate
CID 44430074
[(1R,2R,6R,10S,11R,15R,17R)-6-hydroxy-4,17-dimethyl-5-oxo-1-phenylmethoxy-15-prop-1-en-2-yl-12,14-dioxatetracyclo[8.7.0.02,6.011,15]heptadeca-3,8-dien-8-yl]methyl 3-phenylpropanoate
CID 44430075
[(1R,2R,6R,10S,11R,15R,17R)-6-hydroxy-4,17-dimethyl-5-oxo-1-phenylmethoxy-15-prop-1-en-2-yl-12,14-dioxatetracyclo[8.7.0.02,6.011,15]heptadeca-3,8-dien-8-yl]methyl (E)-3-phenylprop-2-enoate
CID 44430076
[(1R,2R,4S,5R,6S,8S)-8-[[tert-butyl(dimethyl)silyl]oxymethyl]-2-methyl-11-methylidene-10-oxo-5-phenylmethoxy-12-oxatricyclo[6.3.1.01,6]dodecan-4-yl] acetate
CID 10864187
dimethyl (1S,4S,5S,6R,8R,11S,12R,14S,15R)-6-methyl-7-oxo-4-phenylmethoxy-12,14-bis(triethylsilyloxy)-3,9-dioxatetracyclo[6.6.1.01,5.011,15]pentadecane-4,11-dicarboxylate
CID 10887067
[(1R,2R,4S,5R,6S,8S)-8-[[tert-butyl(dimethyl)silyl]oxymethyl]-2-methyl-11-oxo-5-phenylmethoxy-12-oxatricyclo[6.3.1.01,6]dodec-9-en-4-yl] acetate
CID 10896376
(3aR,4R,4aS,5S,7R,8R,9aS,10R,10aR)-5-Allyl-10-(benzyloxy)-7-bromo-8-(((tert-butyldimethylsilyl)oxy)methyl)-2,2-dimethyl-4-vinyloctahydro-4a,8-epoxycyclohepta[4,5]benzo[1,2-d][1,3]dioxol-6(5H)-one
CID 52918513
(3aR,4R,5R,5aS,9aR,9bR)-5-[tert-butyl(dimethyl)silyl]oxy-9a-hydroxy-2,2-dimethyl-4-phenylmethoxy-9b-propyl-4,5,5a,6-tetrahydro-3aH-naphtho[1,2-d][1,3]dioxol-9-one
CID 56934689
bis-Me2EtSi-10,20-Me2EtSi-acetal-baccatin III
CID 129626381
dimethyl (1S,4S,6R,8R,11S,12R,14S,15R)-6-methyl-7-oxo-4-phenylmethoxy-12,14-bis(triethylsilyloxy)-3,9-dioxatetracyclo[6.6.1.01,5.011,15]pentadecane-4,11-dicarboxylate
CID 134940634
(1S,4S,6R,7R,8S,10S,11E)-1-benzoyloxy-11-ethylidene-6-methyl-9-oxo-8-triethylsilyloxy-3,5-dioxatricyclo[5.2.2.04,8]undecan-10-olate
CID 134940702
benzyl (2S)-2-[(3R,4S)-5-[tert-butyl(dimethyl)silyl]oxy-3,4-bis(methoxymethoxy)oxolan-2-yl]-3-[(2S,6S)-3-(methoxymethoxy)-6-methyl-5-oxo-7-oxabicyclo[2.2.1]heptan-2-yl]propanoate
CID 134969631

Frequently Asked Questions

What is the IUPAC name of (1S,2R,3R,7R,8R,9S,11S)-13-[tert-butyl(dimethyl)silyl]oxy-11-[[tert-butyl(dimethyl)silyl]oxymethyl]-2-ethenyl-5,5-dimethyl-8-phenylmethoxy-4,6,15-trioxatetracyclo[9.3.1.01,9.03,7]pentadec-12-en-14-one?
The IUPAC name of (1S,2R,3R,7R,8R,9S,11S)-13-[tert-butyl(dimethyl)silyl]oxy-11-[[tert-butyl(dimethyl)silyl]oxymethyl]-2-ethenyl-5,5-dimethyl-8-phenylmethoxy-4,6,15-trioxatetracyclo[9.3.1.01,9.03,7]pentadec-12-en-14-one (CID 52918474) is (1S,2R,3R,7R,8R,9S,11S)-13-[tert-butyl(dimethyl)silyl]oxy-11-[[tert-butyl(dimethyl)silyl]oxymethyl]-2-ethenyl-5,5-dimethyl-8-phenylmethoxy-4,6,15-trioxatetracyclo[9.3.1.01,9.03,7]pentadec-12-en-14-one.
What is the SMILES notation for (1S,2R,3R,7R,8R,9S,11S)-13-[tert-butyl(dimethyl)silyl]oxy-11-[[tert-butyl(dimethyl)silyl]oxymethyl]-2-ethenyl-5,5-dimethyl-8-phenylmethoxy-4,6,15-trioxatetracyclo[9.3.1.01,9.03,7]pentadec-12-en-14-one?
The canonical SMILES for (1S,2R,3R,7R,8R,9S,11S)-13-[tert-butyl(dimethyl)silyl]oxy-11-[[tert-butyl(dimethyl)silyl]oxymethyl]-2-ethenyl-5,5-dimethyl-8-phenylmethoxy-4,6,15-trioxatetracyclo[9.3.1.01,9.03,7]pentadec-12-en-14-one is C=C[C@@H]1[C@H]2OC(C)(C)O[C@@H]2[C@H](OCc2ccccc2)[C@@H]2C[C@@]3(CO[Si](C)(C)C(C)(C)C)C=C(O[Si](C)(C)C(C)(C)C)C(=O)[C@@]12O3.
What is the InChIKey of (1S,2R,3R,7R,8R,9S,11S)-13-[tert-butyl(dimethyl)silyl]oxy-11-[[tert-butyl(dimethyl)silyl]oxymethyl]-2-ethenyl-5,5-dimethyl-8-phenylmethoxy-4,6,15-trioxatetracyclo[9.3.1.01,9.03,7]pentadec-12-en-14-one?
The InChIKey is RTFSVERUZZLOBP-YOWMXZEJSA-N. The full InChI is InChI=1S/C36H56O7Si2/c1-14-25-29-30(41-34(8,9)40-29)28(38-22-24-18-16-15-17-19-24)26-20-35(23-39-44(10,11)32(2,3)4)21-27(31(37)36(25,26)43-35)42-45(12,13)33(5,6)7/h14-19,21,25-26,28-30H,1,20,22-23H2,2-13H3/t25-,26+,28-,29-,30-,35+,36-/m1/s1.
What are the key properties of (1S,2R,3R,7R,8R,9S,11S)-13-[tert-butyl(dimethyl)silyl]oxy-11-[[tert-butyl(dimethyl)silyl]oxymethyl]-2-ethenyl-5,5-dimethyl-8-phenylmethoxy-4,6,15-trioxatetracyclo[9.3.1.01,9.03,7]pentadec-12-en-14-one?
(1S,2R,3R,7R,8R,9S,11S)-13-[tert-butyl(dimethyl)silyl]oxy-11-[[tert-butyl(dimethyl)silyl]oxymethyl]-2-ethenyl-5,5-dimethyl-8-phenylmethoxy-4,6,15-trioxatetracyclo[9.3.1.01,9.03,7]pentadec-12-en-14-one has a molecular weight of 657.01 g/mol, XLogP of 7.93, 9 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2R,3R,7R,8R,9S,11S)-13-[tert-butyl(dimethyl)silyl]oxy-11-[[tert-butyl(dimethyl)silyl]oxymethyl]-2-ethenyl-5,5-dimethyl-8-phenylmethoxy-4,6,15-trioxatetracyclo[9.3.1.01,9.03,7]pentadec-12-en-14-one is sourced from PubChem (CID 52918474), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).