tritert-butyl (1S,3S,4S,6R,7R)-4,6-dihydroxy-1-[(4R,5R)-5-methyl-6-phenyl-4-phenylmethoxyhexyl]-7-phenylmethoxy-2,8-dioxabicyclo[3.2.1]octane-3,4,5-tricarboxylate

C48H64O12 — CID 134942461

IUPACtritert-butyl (1S,3S,4S,6R,7R)-4,6-dihydroxy-1-[(4R,5R)-5-methyl-6-phenyl-4-phenylmethoxyhexyl]-7-phenylmethoxy-2,8-dioxabicyclo[3.2.1]octane-3,4,5-tricarboxylate
SMILESC[C@H](Cc1ccccc1)[C@@H](CCC[C@]12O[C@H](C(=O)OC(C)(C)C)[C@@](O)(C(=O)OC(C)(C)C)C(C(=O)OC(C)(C)C)(O1)[C@H](O)[C@H]2OCc1ccccc1)OCc1ccccc1
InChIInChI=1S/C48H64O12/c1-32(29-33-21-14-11-15-22-33)36(54-30-34-23-16-12-17-24-34)27-20-28-46-38(55-31-35-25-18-13-19-26-35)37(49)48(60-46,42(52)59-45(8,9)10)47(53,41(51)58-44(5,6)7)39(56-46)40(50)57-43(2,3)4/h11-19,21-26,32,36-39,49,53H,20,27-31H2,1-10H3/t32-,36-,37-,38-,39-,46+,47-,48?/m1/s1
InChIKeyBZVACXMRVIALIT-QWSURVPUSA-N
MW833.03 g/mol
LogP7.19
Rot. Bonds16

About tritert-butyl (1S,3S,4S,6R,7R)-4,6-dihydroxy-1-[(4R,5R)-5-methyl-6-phenyl-4-phenylmethoxyhexyl]-7-phenylmethoxy-2,8-dioxabicyclo[3.2.1]octane-3,4,5-tricarboxylate

tritert-butyl (1S,3S,4S,6R,7R)-4,6-dihydroxy-1-[(4R,5R)-5-methyl-6-phenyl-4-phenylmethoxyhexyl]-7-phenylmethoxy-2,8-dioxabicyclo[3.2.1]octane-3,4,5-tricarboxylate (PubChem CID 134942461) has the molecular formula C48H64O12 and a molecular weight of 833.03 g/mol. Its IUPAC name is tritert-butyl (1S,3S,4S,6R,7R)-4,6-dihydroxy-1-[(4R,5R)-5-methyl-6-phenyl-4-phenylmethoxyhexyl]-7-phenylmethoxy-2,8-dioxabicyclo[3.2.1]octane-3,4,5-tricarboxylate.

Molecular Properties

Compound Nametritert-butyl (1S,3S,4S,6R,7R)-4,6-dihydroxy-1-[(4R,5R)-5-methyl-6-phenyl-4-phenylmethoxyhexyl]-7-phenylmethoxy-2,8-dioxabicyclo[3.2.1]octane-3,4,5-tricarboxylate
PubChem CID134942461
Molecular FormulaC48H64O12
Molecular Weight833.03 g/mol
Exact Mass832.44
IUPAC Nametritert-butyl (1S,3S,4S,6R,7R)-4,6-dihydroxy-1-[(4R,5R)-5-methyl-6-phenyl-4-phenylmethoxyhexyl]-7-phenylmethoxy-2,8-dioxabicyclo[3.2.1]octane-3,4,5-tricarboxylate
SMILESC[C@H](Cc1ccccc1)[C@@H](CCC[C@]12O[C@H](C(=O)OC(C)(C)C)[C@@](O)(C(=O)OC(C)(C)C)C(C(=O)OC(C)(C)C)(O1)[C@H](O)[C@H]2OCc1ccccc1)OCc1ccccc1
InChIInChI=1S/C48H64O12/c1-32(29-33-21-14-11-15-22-33)36(54-30-34-23-16-12-17-24-34)27-20-28-46-38(55-31-35-25-18-13-19-26-35)37(49)48(60-46,42(52)59-45(8,9)10)47(53,41(51)58-44(5,6)7)39(56-46)40(50)57-43(2,3)4/h11-19,21-26,32,36-39,49,53H,20,27-31H2,1-10H3/t32-,36-,37-,38-,39-,46+,47-,48?/m1/s1
InChIKeyBZVACXMRVIALIT-QWSURVPUSA-N
XLogP7.19
TPSA156.28 Ų
H-Bond Donors2
H-Bond Acceptors12
Rotatable Bonds16
Heavy Atoms60
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500833.03
LogP ≤ 57.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

Analyze tritert-butyl (1S,3S,4S,6R,7R)-4,6-dihydroxy-1-[(4R,5R)-5-methyl-6-phenyl-4-phenylmethoxyhexyl]-7-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
Soraphen A
CID 5281897
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

Frequently Asked Questions

What is the IUPAC name of tritert-butyl (1S,3S,4S,6R,7R)-4,6-dihydroxy-1-[(4R,5R)-5-methyl-6-phenyl-4-phenylmethoxyhexyl]-7-phenylmethoxy-2,8-dioxabicyclo[3.2.1]octane-3,4,5-tricarboxylate?
The IUPAC name of tritert-butyl (1S,3S,4S,6R,7R)-4,6-dihydroxy-1-[(4R,5R)-5-methyl-6-phenyl-4-phenylmethoxyhexyl]-7-phenylmethoxy-2,8-dioxabicyclo[3.2.1]octane-3,4,5-tricarboxylate (CID 134942461) is tritert-butyl (1S,3S,4S,6R,7R)-4,6-dihydroxy-1-[(4R,5R)-5-methyl-6-phenyl-4-phenylmethoxyhexyl]-7-phenylmethoxy-2,8-dioxabicyclo[3.2.1]octane-3,4,5-tricarboxylate.
What is the SMILES notation for tritert-butyl (1S,3S,4S,6R,7R)-4,6-dihydroxy-1-[(4R,5R)-5-methyl-6-phenyl-4-phenylmethoxyhexyl]-7-phenylmethoxy-2,8-dioxabicyclo[3.2.1]octane-3,4,5-tricarboxylate?
The canonical SMILES for tritert-butyl (1S,3S,4S,6R,7R)-4,6-dihydroxy-1-[(4R,5R)-5-methyl-6-phenyl-4-phenylmethoxyhexyl]-7-phenylmethoxy-2,8-dioxabicyclo[3.2.1]octane-3,4,5-tricarboxylate is C[C@H](Cc1ccccc1)[C@@H](CCC[C@]12O[C@H](C(=O)OC(C)(C)C)[C@@](O)(C(=O)OC(C)(C)C)C(C(=O)OC(C)(C)C)(O1)[C@H](O)[C@H]2OCc1ccccc1)OCc1ccccc1.
What is the InChIKey of tritert-butyl (1S,3S,4S,6R,7R)-4,6-dihydroxy-1-[(4R,5R)-5-methyl-6-phenyl-4-phenylmethoxyhexyl]-7-phenylmethoxy-2,8-dioxabicyclo[3.2.1]octane-3,4,5-tricarboxylate?
The InChIKey is BZVACXMRVIALIT-QWSURVPUSA-N. The full InChI is InChI=1S/C48H64O12/c1-32(29-33-21-14-11-15-22-33)36(54-30-34-23-16-12-17-24-34)27-20-28-46-38(55-31-35-25-18-13-19-26-35)37(49)48(60-46,42(52)59-45(8,9)10)47(53,41(51)58-44(5,6)7)39(56-46)40(50)57-43(2,3)4/h11-19,21-26,32,36-39,49,53H,20,27-31H2,1-10H3/t32-,36-,37-,38-,39-,46+,47-,48?/m1/s1.
What are the key properties of tritert-butyl (1S,3S,4S,6R,7R)-4,6-dihydroxy-1-[(4R,5R)-5-methyl-6-phenyl-4-phenylmethoxyhexyl]-7-phenylmethoxy-2,8-dioxabicyclo[3.2.1]octane-3,4,5-tricarboxylate?
tritert-butyl (1S,3S,4S,6R,7R)-4,6-dihydroxy-1-[(4R,5R)-5-methyl-6-phenyl-4-phenylmethoxyhexyl]-7-phenylmethoxy-2,8-dioxabicyclo[3.2.1]octane-3,4,5-tricarboxylate has a molecular weight of 833.03 g/mol, XLogP of 7.19, 16 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for tritert-butyl (1S,3S,4S,6R,7R)-4,6-dihydroxy-1-[(4R,5R)-5-methyl-6-phenyl-4-phenylmethoxyhexyl]-7-phenylmethoxy-2,8-dioxabicyclo[3.2.1]octane-3,4,5-tricarboxylate is sourced from PubChem (CID 134942461), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).