[(1S,2S,3S,6S,9R)-3-[tert-butyl(dimethyl)silyl]oxy-12-phenyl-8,11,13-trioxatricyclo[7.4.0.02,6]tridec-4-en-5-yl]methanol

C23H34O5Si — CID 11373474

IUPAC[(1S,2S,3S,6S,9R)-3-[tert-butyl(dimethyl)silyl]oxy-12-phenyl-8,11,13-trioxatricyclo[7.4.0.02,6]tridec-4-en-5-yl]methanol
SMILESCC(C)(C)[Si](C)(C)O[C@H]1C=C(CO)[C@H]2CO[C@@H]3COC(c4ccccc4)O[C@H]3[C@@H]12
InChIInChI=1S/C23H34O5Si/c1-23(2,3)29(4,5)28-18-11-16(12-24)17-13-25-19-14-26-22(27-21(19)20(17)18)15-9-7-6-8-10-15/h6-11,17-22,24H,12-14H2,1-5H3/t17-,18+,19-,20-,21-,22?/m1/s1
InChIKeyAIXRCEALWDYGSF-YGLZHXLNSA-N
MW418.61 g/mol
LogP4.05
Rot. Bonds4

About [(1S,2S,3S,6S,9R)-3-[tert-butyl(dimethyl)silyl]oxy-12-phenyl-8,11,13-trioxatricyclo[7.4.0.02,6]tridec-4-en-5-yl]methanol

[(1S,2S,3S,6S,9R)-3-[tert-butyl(dimethyl)silyl]oxy-12-phenyl-8,11,13-trioxatricyclo[7.4.0.02,6]tridec-4-en-5-yl]methanol (PubChem CID 11373474) has the molecular formula C23H34O5Si and a molecular weight of 418.61 g/mol. Its IUPAC name is [(1S,2S,3S,6S,9R)-3-[tert-butyl(dimethyl)silyl]oxy-12-phenyl-8,11,13-trioxatricyclo[7.4.0.02,6]tridec-4-en-5-yl]methanol.

Molecular Properties

Compound Name[(1S,2S,3S,6S,9R)-3-[tert-butyl(dimethyl)silyl]oxy-12-phenyl-8,11,13-trioxatricyclo[7.4.0.02,6]tridec-4-en-5-yl]methanol
PubChem CID11373474
Molecular FormulaC23H34O5Si
Molecular Weight418.61 g/mol
Exact Mass418.22
IUPAC Name[(1S,2S,3S,6S,9R)-3-[tert-butyl(dimethyl)silyl]oxy-12-phenyl-8,11,13-trioxatricyclo[7.4.0.02,6]tridec-4-en-5-yl]methanol
SMILESCC(C)(C)[Si](C)(C)O[C@H]1C=C(CO)[C@H]2CO[C@@H]3COC(c4ccccc4)O[C@H]3[C@@H]12
InChIInChI=1S/C23H34O5Si/c1-23(2,3)29(4,5)28-18-11-16(12-24)17-13-25-19-14-26-22(27-21(19)20(17)18)15-9-7-6-8-10-15/h6-11,17-22,24H,12-14H2,1-5H3/t17-,18+,19-,20-,21-,22?/m1/s1
InChIKeyAIXRCEALWDYGSF-YGLZHXLNSA-N
XLogP4.05
TPSA57.15 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.61
LogP ≤ 54.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze [(1S,2S,3S,6S,9R)-3-[tert-butyl(dimethyl)silyl]oxy-12-phenyl-8,11,13-trioxatricyclo[7.4.0.02,6]tridec-4-en-5-yl]methanol with MolForge

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Related Compounds

(2R,4aR,6S,7R,8S,8aR)-7,8-bis[[tert-butyl(dimethyl)silyl]oxy]-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-ol
CID 11283362
(6S,8S,8aS)-7-[tert-butyl(dimethyl)silyl]oxy-6-methyl-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-ol
CID 157295900
[(2R,4aS,6R,7S,8R,8aS)-8-[tert-butyl(dimethyl)silyl]oxy-6-(hydroxymethyl)-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl] 2,2-dimethylpropanoate
CID 102377692
[(6R,8S,8aS)-6,8-dimethyl-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl]oxy-tert-butyl-dimethylsilane
CID 157142781
(2R,4aR,6S,7S,8R,8aR)-7-[tert-butyl(dimethyl)silyl]oxy-8-methoxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-ol
CID 11101354
(2R,4aR,6S,7R,8R,8aR)-8-[tert-butyl(dimethyl)silyl]oxy-6-ethylsulfanyl-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-ol
CID 11539167
[(4aR,7S,8S,8aR)-7-[tert-butyl(dimethyl)silyl]oxy-2-phenyl-4a,7,8,8a-tetrahydro-4H-1,3-benzodioxin-8-yl] acetate
CID 11732215
(4aR,6R,7R,8R,8aS)-6-azido-8-[tert-butyl(dimethyl)silyl]oxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-ol
CID 100931385
(2R,4aR,7S,8R)-7-methyl-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-ol
CID 58060719
[(4aR,6S,7R,8S,8aR)-8-[tert-butyl(dimethyl)silyl]oxy-6-hydroxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl] benzoate
CID 101266961
N-[(4aR,7R,8R,8aR)-8-[tert-butyl(dimethyl)silyl]oxy-6-hydroxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl]acetamide
CID 169432577
(1R,2R,4R,7S,10R)-10-phenyl-3,6,9,11-tetraoxatricyclo[5.4.0.02,4]undecane
CID 126969884

Frequently Asked Questions

What is the IUPAC name of [(1S,2S,3S,6S,9R)-3-[tert-butyl(dimethyl)silyl]oxy-12-phenyl-8,11,13-trioxatricyclo[7.4.0.02,6]tridec-4-en-5-yl]methanol?
The IUPAC name of [(1S,2S,3S,6S,9R)-3-[tert-butyl(dimethyl)silyl]oxy-12-phenyl-8,11,13-trioxatricyclo[7.4.0.02,6]tridec-4-en-5-yl]methanol (CID 11373474) is [(1S,2S,3S,6S,9R)-3-[tert-butyl(dimethyl)silyl]oxy-12-phenyl-8,11,13-trioxatricyclo[7.4.0.02,6]tridec-4-en-5-yl]methanol.
What is the SMILES notation for [(1S,2S,3S,6S,9R)-3-[tert-butyl(dimethyl)silyl]oxy-12-phenyl-8,11,13-trioxatricyclo[7.4.0.02,6]tridec-4-en-5-yl]methanol?
The canonical SMILES for [(1S,2S,3S,6S,9R)-3-[tert-butyl(dimethyl)silyl]oxy-12-phenyl-8,11,13-trioxatricyclo[7.4.0.02,6]tridec-4-en-5-yl]methanol is CC(C)(C)[Si](C)(C)O[C@H]1C=C(CO)[C@H]2CO[C@@H]3COC(c4ccccc4)O[C@H]3[C@@H]12.
What is the InChIKey of [(1S,2S,3S,6S,9R)-3-[tert-butyl(dimethyl)silyl]oxy-12-phenyl-8,11,13-trioxatricyclo[7.4.0.02,6]tridec-4-en-5-yl]methanol?
The InChIKey is AIXRCEALWDYGSF-YGLZHXLNSA-N. The full InChI is InChI=1S/C23H34O5Si/c1-23(2,3)29(4,5)28-18-11-16(12-24)17-13-25-19-14-26-22(27-21(19)20(17)18)15-9-7-6-8-10-15/h6-11,17-22,24H,12-14H2,1-5H3/t17-,18+,19-,20-,21-,22?/m1/s1.
What are the key properties of [(1S,2S,3S,6S,9R)-3-[tert-butyl(dimethyl)silyl]oxy-12-phenyl-8,11,13-trioxatricyclo[7.4.0.02,6]tridec-4-en-5-yl]methanol?
[(1S,2S,3S,6S,9R)-3-[tert-butyl(dimethyl)silyl]oxy-12-phenyl-8,11,13-trioxatricyclo[7.4.0.02,6]tridec-4-en-5-yl]methanol has a molecular weight of 418.61 g/mol, XLogP of 4.05, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,2S,3S,6S,9R)-3-[tert-butyl(dimethyl)silyl]oxy-12-phenyl-8,11,13-trioxatricyclo[7.4.0.02,6]tridec-4-en-5-yl]methanol is sourced from PubChem (CID 11373474), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).