[(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

C26H34O7Si — CID 101266961

IUPAC[(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
SMILESCC(C)(C)[Si](C)(C)O[C@@H]1[C@@H](OC(=O)c2ccccc2)[C@@H](O)O[C@@H]2COC(c3ccccc3)O[C@@H]12
InChIInChI=1S/C26H34O7Si/c1-26(2,3)34(4,5)33-21-20-19(16-29-25(32-20)18-14-10-7-11-15-18)30-24(28)22(21)31-23(27)17-12-8-6-9-13-17/h6-15,19-22,24-25,28H,16H2,1-5H3/t19-,20-,21+,22-,24+,25?/m1/s1
InChIKeyVCGYIOCMAXJMAU-OYYHWXIMSA-N
MW486.64 g/mol
LogP4.43
Rot. Bonds5

About [(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

[(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 (PubChem CID 101266961) has the molecular formula C26H34O7Si and a molecular weight of 486.64 g/mol. Its IUPAC name is [(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.

Molecular Properties

Compound Name[(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
PubChem CID101266961
Molecular FormulaC26H34O7Si
Molecular Weight486.64 g/mol
Exact Mass486.21
IUPAC Name[(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
SMILESCC(C)(C)[Si](C)(C)O[C@@H]1[C@@H](OC(=O)c2ccccc2)[C@@H](O)O[C@@H]2COC(c3ccccc3)O[C@@H]12
InChIInChI=1S/C26H34O7Si/c1-26(2,3)34(4,5)33-21-20-19(16-29-25(32-20)18-14-10-7-11-15-18)30-24(28)22(21)31-23(27)17-12-8-6-9-13-17/h6-15,19-22,24-25,28H,16H2,1-5H3/t19-,20-,21+,22-,24+,25?/m1/s1
InChIKeyVCGYIOCMAXJMAU-OYYHWXIMSA-N
XLogP4.43
TPSA83.45 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500486.64
LogP ≤ 54.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze [(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 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
[(2R,4aR,6S,7R,8S,8aR)-8-[[(2R,4aR,6S,7R,8R,8aR)-8-[[(2R,4aR,6S,7R,8S,8aR)-7-benzoyloxy-8-[tert-butyl(dimethyl)silyl]oxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]oxy]-7-hydroxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]oxy]-6-[[(2R,4aR,6R,7R,8S,8aR)-6,7-dibenzoyloxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl]oxy]-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl] benzoate
CID 11457622
(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
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
[(2S,3S,4R,5R,6S)-6-[[(4aR,7R,8S,8aR)-7-benzoyloxy-6-hydroxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl]oxy]-4,5-dibenzoyloxy-2-methyloxan-3-yl] benzoate
CID 100949023
[(6S,8S,8aS)-8-[tert-butyl(diphenyl)silyl]oxy-6-methylsulfanyl-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl] benzoate
CID 58679015
[(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
[(2S,4aR,6R,7R,8R,8aS)-7-hydroxy-6-methoxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl] benzoate
CID 11188332
[(4aR,6R,7R,8S,8aR)-7-benzoyloxy-6-methoxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl] benzoate
CID 11834862
(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
(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
[(1R,3R,7R,8R,9S,11R)-5-[2-[(1R,3R,7R,8R,9S,11R)-8-benzoyloxy-11-phenyl-2,4,10,12-tetraoxa-6-azatricyclo[7.4.0.03,7]tridec-5-en-5-yl]propan-2-yl]-11-phenyl-2,4,10,12-tetraoxa-6-azatricyclo[7.4.0.03,7]tridec-5-en-8-yl] benzoate
CID 25242847

Frequently Asked Questions

What is the IUPAC name of [(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?
The IUPAC name of [(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) is [(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.
What is the SMILES notation for [(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?
The canonical SMILES for [(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 is CC(C)(C)[Si](C)(C)O[C@@H]1[C@@H](OC(=O)c2ccccc2)[C@@H](O)O[C@@H]2COC(c3ccccc3)O[C@@H]12.
What is the InChIKey of [(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?
The InChIKey is VCGYIOCMAXJMAU-OYYHWXIMSA-N. The full InChI is InChI=1S/C26H34O7Si/c1-26(2,3)34(4,5)33-21-20-19(16-29-25(32-20)18-14-10-7-11-15-18)30-24(28)22(21)31-23(27)17-12-8-6-9-13-17/h6-15,19-22,24-25,28H,16H2,1-5H3/t19-,20-,21+,22-,24+,25?/m1/s1.
What are the key properties of [(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?
[(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 has a molecular weight of 486.64 g/mol, XLogP of 4.43, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(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 is sourced from PubChem (CID 101266961), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).