tritert-butyl (1S,3S,4S,5R,6R,7R)-1-[3-[tert-butyl(dimethyl)silyl]oxypropyl]-4-hydroxy-6,7-bis(phenylmethoxy)-2,8-dioxabicyclo[3.2.1]octane-3,4,5-tricarboxylate

C44H66O12Si — CID 10605424

IUPACtritert-butyl (1S,3S,4S,5R,6R,7R)-1-[3-[tert-butyl(dimethyl)silyl]oxypropyl]-4-hydroxy-6,7-bis(phenylmethoxy)-2,8-dioxabicyclo[3.2.1]octane-3,4,5-tricarboxylate
SMILESCC(C)(C)OC(=O)[C@H]1O[C@@]2(CCCO[Si](C)(C)C(C)(C)C)O[C@](C(=O)OC(C)(C)C)([C@H](OCc3ccccc3)[C@H]2OCc2ccccc2)[C@]1(O)C(=O)OC(C)(C)C
InChIInChI=1S/C44H66O12Si/c1-38(2,3)53-35(45)34-43(48,36(46)54-39(4,5)6)44(37(47)55-40(7,8)9)33(50-29-31-24-19-16-20-25-31)32(49-28-30-22-17-15-18-23-30)42(52-34,56-44)26-21-27-51-57(13,14)41(10,11)12/h15-20,22-25,32-34,48H,21,26-29H2,1-14H3/t32-,33-,34-,42+,43-,44+/m1/s1
InChIKeyZYBGLCKRQNTICQ-MICOBWOISA-N
MW815.09 g/mol
LogP7.58
Rot. Bonds14

About tritert-butyl (1S,3S,4S,5R,6R,7R)-1-[3-[tert-butyl(dimethyl)silyl]oxypropyl]-4-hydroxy-6,7-bis(phenylmethoxy)-2,8-dioxabicyclo[3.2.1]octane-3,4,5-tricarboxylate

tritert-butyl (1S,3S,4S,5R,6R,7R)-1-[3-[tert-butyl(dimethyl)silyl]oxypropyl]-4-hydroxy-6,7-bis(phenylmethoxy)-2,8-dioxabicyclo[3.2.1]octane-3,4,5-tricarboxylate (PubChem CID 10605424) has the molecular formula C44H66O12Si and a molecular weight of 815.09 g/mol. Its IUPAC name is tritert-butyl (1S,3S,4S,5R,6R,7R)-1-[3-[tert-butyl(dimethyl)silyl]oxypropyl]-4-hydroxy-6,7-bis(phenylmethoxy)-2,8-dioxabicyclo[3.2.1]octane-3,4,5-tricarboxylate.

Molecular Properties

Compound Nametritert-butyl (1S,3S,4S,5R,6R,7R)-1-[3-[tert-butyl(dimethyl)silyl]oxypropyl]-4-hydroxy-6,7-bis(phenylmethoxy)-2,8-dioxabicyclo[3.2.1]octane-3,4,5-tricarboxylate
PubChem CID10605424
Molecular FormulaC44H66O12Si
Molecular Weight815.09 g/mol
Exact Mass814.43
IUPAC Nametritert-butyl (1S,3S,4S,5R,6R,7R)-1-[3-[tert-butyl(dimethyl)silyl]oxypropyl]-4-hydroxy-6,7-bis(phenylmethoxy)-2,8-dioxabicyclo[3.2.1]octane-3,4,5-tricarboxylate
SMILESCC(C)(C)OC(=O)[C@H]1O[C@@]2(CCCO[Si](C)(C)C(C)(C)C)O[C@](C(=O)OC(C)(C)C)([C@H](OCc3ccccc3)[C@H]2OCc2ccccc2)[C@]1(O)C(=O)OC(C)(C)C
InChIInChI=1S/C44H66O12Si/c1-38(2,3)53-35(45)34-43(48,36(46)54-39(4,5)6)44(37(47)55-40(7,8)9)33(50-29-31-24-19-16-20-25-31)32(49-28-30-22-17-15-18-23-30)42(52-34,56-44)26-21-27-51-57(13,14)41(10,11)12/h15-20,22-25,32-34,48H,21,26-29H2,1-14H3/t32-,33-,34-,42+,43-,44+/m1/s1
InChIKeyZYBGLCKRQNTICQ-MICOBWOISA-N
XLogP7.58
TPSA145.28 Ų
H-Bond Donors1
H-Bond Acceptors12
Rotatable Bonds14
Heavy Atoms57
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500815.09
LogP ≤ 57.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

Analyze tritert-butyl (1S,3S,4S,5R,6R,7R)-1-[3-[tert-butyl(dimethyl)silyl]oxypropyl]-4-hydroxy-6,7-bis(phenylmethoxy)-2,8-dioxabicyclo[3.2.1]octane-3,4,5-tricarboxylate with MolForge

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Related Compounds

Zaragozic Acid A
CID 6438355
L-erythro-L-glycero-D-altro-7-Trideculo-7,4-furanosonic acid, 2,7-anhydro-3,4-di-C-carboxy-8,9,10,12,13-pentadeoxy-12-(phenylmethyl)-, 11-acetate 5-((4E,6R)-6-methyl-9-phenyl-4-nonenoate), (7S)-
CID 11814656
zaragozic acid B
CID 9940176
(6R,7R)-1-(5-benzylhexyl)-4,7-dihydroxy-6-{[(4E)-6-methyl-9-phenylnon-4-enoyl]oxy}-2,8-dioxabicyclo[3.2.1]octane-3,4,5-tricarboxylic acid
CID 9853075
(6R,7R)-1-[(4S,5R)-4-(acetyloxy)-5-benzyl-3-methylidenehexyl]-6-(dodecyloxy)-4,7-dihydroxy-2,8-dioxabicyclo[3.2.1]octane-3,4,5-tricarboxylic acid
CID 44352782
(6R,7R)-1-[(4S,5R)-4-(acetyloxy)-5-benzyl-3-methylidenehexyl]-4,7-dihydroxy-6-(tetradecyloxy)-2,8-dioxabicyclo[3.2.1]octane-3,4,5-tricarboxylic acid
CID 44352887
(6R,7R)-1-[(4S,5R)-4-(acetyloxy)-5-benzyl-3-methylidenehexyl]-4,7-dihydroxy-6-[(11-phenoxyundecanoyl)oxy]-2,8-dioxabicyclo[3.2.1]octane-3,4,5-tricarboxylic acid
CID 44352891
(6R,7R)-1-[(4S,5R)-4-(acetyloxy)-5-benzyl-3-methylidenehexyl]-4,7-dihydroxy-6-[(11-phenoxyundecyl)oxy]-2,8-dioxabicyclo[3.2.1]octane-3,4,5-tricarboxylic acid
CID 44352896
Zaragozic Acid D
CID 9917905
zaragozic acid D(2)
CID 23376020
Squalestatin 3
CID 460617
(6R,7R)-1-((4S,5R)-4-Acetoxy-5-methyl-3-methylene-6-phenyl-hexyl)-4,7-dihydroxy-6-(11-phenoxy-undecyloxycarbonyloxy)-2,8-dioxa-bicyclo[3.2.1]octane-3,4,5-tricarboxylic acid
CID 44352756

Frequently Asked Questions

What is the IUPAC name of tritert-butyl (1S,3S,4S,5R,6R,7R)-1-[3-[tert-butyl(dimethyl)silyl]oxypropyl]-4-hydroxy-6,7-bis(phenylmethoxy)-2,8-dioxabicyclo[3.2.1]octane-3,4,5-tricarboxylate?
The IUPAC name of tritert-butyl (1S,3S,4S,5R,6R,7R)-1-[3-[tert-butyl(dimethyl)silyl]oxypropyl]-4-hydroxy-6,7-bis(phenylmethoxy)-2,8-dioxabicyclo[3.2.1]octane-3,4,5-tricarboxylate (CID 10605424) is tritert-butyl (1S,3S,4S,5R,6R,7R)-1-[3-[tert-butyl(dimethyl)silyl]oxypropyl]-4-hydroxy-6,7-bis(phenylmethoxy)-2,8-dioxabicyclo[3.2.1]octane-3,4,5-tricarboxylate.
What is the SMILES notation for tritert-butyl (1S,3S,4S,5R,6R,7R)-1-[3-[tert-butyl(dimethyl)silyl]oxypropyl]-4-hydroxy-6,7-bis(phenylmethoxy)-2,8-dioxabicyclo[3.2.1]octane-3,4,5-tricarboxylate?
The canonical SMILES for tritert-butyl (1S,3S,4S,5R,6R,7R)-1-[3-[tert-butyl(dimethyl)silyl]oxypropyl]-4-hydroxy-6,7-bis(phenylmethoxy)-2,8-dioxabicyclo[3.2.1]octane-3,4,5-tricarboxylate is CC(C)(C)OC(=O)[C@H]1O[C@@]2(CCCO[Si](C)(C)C(C)(C)C)O[C@](C(=O)OC(C)(C)C)([C@H](OCc3ccccc3)[C@H]2OCc2ccccc2)[C@]1(O)C(=O)OC(C)(C)C.
What is the InChIKey of tritert-butyl (1S,3S,4S,5R,6R,7R)-1-[3-[tert-butyl(dimethyl)silyl]oxypropyl]-4-hydroxy-6,7-bis(phenylmethoxy)-2,8-dioxabicyclo[3.2.1]octane-3,4,5-tricarboxylate?
The InChIKey is ZYBGLCKRQNTICQ-MICOBWOISA-N. The full InChI is InChI=1S/C44H66O12Si/c1-38(2,3)53-35(45)34-43(48,36(46)54-39(4,5)6)44(37(47)55-40(7,8)9)33(50-29-31-24-19-16-20-25-31)32(49-28-30-22-17-15-18-23-30)42(52-34,56-44)26-21-27-51-57(13,14)41(10,11)12/h15-20,22-25,32-34,48H,21,26-29H2,1-14H3/t32-,33-,34-,42+,43-,44+/m1/s1.
What are the key properties of tritert-butyl (1S,3S,4S,5R,6R,7R)-1-[3-[tert-butyl(dimethyl)silyl]oxypropyl]-4-hydroxy-6,7-bis(phenylmethoxy)-2,8-dioxabicyclo[3.2.1]octane-3,4,5-tricarboxylate?
tritert-butyl (1S,3S,4S,5R,6R,7R)-1-[3-[tert-butyl(dimethyl)silyl]oxypropyl]-4-hydroxy-6,7-bis(phenylmethoxy)-2,8-dioxabicyclo[3.2.1]octane-3,4,5-tricarboxylate has a molecular weight of 815.09 g/mol, XLogP of 7.58, 14 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for tritert-butyl (1S,3S,4S,5R,6R,7R)-1-[3-[tert-butyl(dimethyl)silyl]oxypropyl]-4-hydroxy-6,7-bis(phenylmethoxy)-2,8-dioxabicyclo[3.2.1]octane-3,4,5-tricarboxylate is sourced from PubChem (CID 10605424), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).