4-O-benzyl 3-O,5-O-dimethyl (1S,3S,4S,5R,6R,7R)-1-[(4S,5R)-4-[ditert-butyl(methyl)silyl]oxy-5-methyl-3-methylidene-6-phenylhexyl]-4,6,7-trihydroxy-2,8-dioxabicyclo[3.2.1]octane-3,4,5-tricarboxylate

C41H58O12Si — CID 10952810

IUPAC4-O-benzyl 3-O,5-O-dimethyl (1S,3S,4S,5R,6R,7R)-1-[(4S,5R)-4-[ditert-butyl(methyl)silyl]oxy-5-methyl-3-methylidene-6-phenylhexyl]-4,6,7-trihydroxy-2,8-dioxabicyclo[3.2.1]octane-3,4,5-tricarboxylate
SMILESC=C(CC[C@]12O[C@H](C(=O)OC)[C@@](O)(C(=O)OCc3ccccc3)[C@](C(=O)OC)(O1)[C@H](O)[C@H]2O)[C@@H](O[Si](C)(C(C)(C)C)C(C)(C)C)[C@H](C)Cc1ccccc1
InChIInChI=1S/C41H58O12Si/c1-26(30(27(2)24-28-18-14-12-15-19-28)52-54(11,37(3,4)5)38(6,7)8)22-23-39-31(42)32(43)41(53-39,36(46)49-10)40(47,33(51-39)34(44)48-9)35(45)50-25-29-20-16-13-17-21-29/h12-21,27,30-33,42-43,47H,1,22-25H2,2-11H3/t27-,30-,31-,32-,33-,39+,40-,41+/m1/s1
InChIKeyNOBNWPUPISORMF-RSZISLBGSA-N
MW770.99 g/mol
LogP5.17
Rot. Bonds14

About 4-O-benzyl 3-O,5-O-dimethyl (1S,3S,4S,5R,6R,7R)-1-[(4S,5R)-4-[ditert-butyl(methyl)silyl]oxy-5-methyl-3-methylidene-6-phenylhexyl]-4,6,7-trihydroxy-2,8-dioxabicyclo[3.2.1]octane-3,4,5-tricarboxylate

4-O-benzyl 3-O,5-O-dimethyl (1S,3S,4S,5R,6R,7R)-1-[(4S,5R)-4-[ditert-butyl(methyl)silyl]oxy-5-methyl-3-methylidene-6-phenylhexyl]-4,6,7-trihydroxy-2,8-dioxabicyclo[3.2.1]octane-3,4,5-tricarboxylate (PubChem CID 10952810) has the molecular formula C41H58O12Si and a molecular weight of 770.99 g/mol. Its IUPAC name is 4-O-benzyl 3-O,5-O-dimethyl (1S,3S,4S,5R,6R,7R)-1-[(4S,5R)-4-[ditert-butyl(methyl)silyl]oxy-5-methyl-3-methylidene-6-phenylhexyl]-4,6,7-trihydroxy-2,8-dioxabicyclo[3.2.1]octane-3,4,5-tricarboxylate.

Molecular Properties

Compound Name4-O-benzyl 3-O,5-O-dimethyl (1S,3S,4S,5R,6R,7R)-1-[(4S,5R)-4-[ditert-butyl(methyl)silyl]oxy-5-methyl-3-methylidene-6-phenylhexyl]-4,6,7-trihydroxy-2,8-dioxabicyclo[3.2.1]octane-3,4,5-tricarboxylate
PubChem CID10952810
Molecular FormulaC41H58O12Si
Molecular Weight770.99 g/mol
Exact Mass770.37
IUPAC Name4-O-benzyl 3-O,5-O-dimethyl (1S,3S,4S,5R,6R,7R)-1-[(4S,5R)-4-[ditert-butyl(methyl)silyl]oxy-5-methyl-3-methylidene-6-phenylhexyl]-4,6,7-trihydroxy-2,8-dioxabicyclo[3.2.1]octane-3,4,5-tricarboxylate
SMILESC=C(CC[C@]12O[C@H](C(=O)OC)[C@@](O)(C(=O)OCc3ccccc3)[C@](C(=O)OC)(O1)[C@H](O)[C@H]2O)[C@@H](O[Si](C)(C(C)(C)C)C(C)(C)C)[C@H](C)Cc1ccccc1
InChIInChI=1S/C41H58O12Si/c1-26(30(27(2)24-28-18-14-12-15-19-28)52-54(11,37(3,4)5)38(6,7)8)22-23-39-31(42)32(43)41(53-39,36(46)49-10)40(47,33(51-39)34(44)48-9)35(45)50-25-29-20-16-13-17-21-29/h12-21,27,30-33,42-43,47H,1,22-25H2,2-11H3/t27-,30-,31-,32-,33-,39+,40-,41+/m1/s1
InChIKeyNOBNWPUPISORMF-RSZISLBGSA-N
XLogP5.17
TPSA167.28 Ų
H-Bond Donors3
H-Bond Acceptors12
Rotatable Bonds14
Heavy Atoms54
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500770.99
LogP ≤ 55.17
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

Analyze 4-O-benzyl 3-O,5-O-dimethyl (1S,3S,4S,5R,6R,7R)-1-[(4S,5R)-4-[ditert-butyl(methyl)silyl]oxy-5-methyl-3-methylidene-6-phenylhexyl]-4,6,7-trihydroxy-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 4-O-benzyl 3-O,5-O-dimethyl (1S,3S,4S,5R,6R,7R)-1-[(4S,5R)-4-[ditert-butyl(methyl)silyl]oxy-5-methyl-3-methylidene-6-phenylhexyl]-4,6,7-trihydroxy-2,8-dioxabicyclo[3.2.1]octane-3,4,5-tricarboxylate?
The IUPAC name of 4-O-benzyl 3-O,5-O-dimethyl (1S,3S,4S,5R,6R,7R)-1-[(4S,5R)-4-[ditert-butyl(methyl)silyl]oxy-5-methyl-3-methylidene-6-phenylhexyl]-4,6,7-trihydroxy-2,8-dioxabicyclo[3.2.1]octane-3,4,5-tricarboxylate (CID 10952810) is 4-O-benzyl 3-O,5-O-dimethyl (1S,3S,4S,5R,6R,7R)-1-[(4S,5R)-4-[ditert-butyl(methyl)silyl]oxy-5-methyl-3-methylidene-6-phenylhexyl]-4,6,7-trihydroxy-2,8-dioxabicyclo[3.2.1]octane-3,4,5-tricarboxylate.
What is the SMILES notation for 4-O-benzyl 3-O,5-O-dimethyl (1S,3S,4S,5R,6R,7R)-1-[(4S,5R)-4-[ditert-butyl(methyl)silyl]oxy-5-methyl-3-methylidene-6-phenylhexyl]-4,6,7-trihydroxy-2,8-dioxabicyclo[3.2.1]octane-3,4,5-tricarboxylate?
The canonical SMILES for 4-O-benzyl 3-O,5-O-dimethyl (1S,3S,4S,5R,6R,7R)-1-[(4S,5R)-4-[ditert-butyl(methyl)silyl]oxy-5-methyl-3-methylidene-6-phenylhexyl]-4,6,7-trihydroxy-2,8-dioxabicyclo[3.2.1]octane-3,4,5-tricarboxylate is C=C(CC[C@]12O[C@H](C(=O)OC)[C@@](O)(C(=O)OCc3ccccc3)[C@](C(=O)OC)(O1)[C@H](O)[C@H]2O)[C@@H](O[Si](C)(C(C)(C)C)C(C)(C)C)[C@H](C)Cc1ccccc1.
What is the InChIKey of 4-O-benzyl 3-O,5-O-dimethyl (1S,3S,4S,5R,6R,7R)-1-[(4S,5R)-4-[ditert-butyl(methyl)silyl]oxy-5-methyl-3-methylidene-6-phenylhexyl]-4,6,7-trihydroxy-2,8-dioxabicyclo[3.2.1]octane-3,4,5-tricarboxylate?
The InChIKey is NOBNWPUPISORMF-RSZISLBGSA-N. The full InChI is InChI=1S/C41H58O12Si/c1-26(30(27(2)24-28-18-14-12-15-19-28)52-54(11,37(3,4)5)38(6,7)8)22-23-39-31(42)32(43)41(53-39,36(46)49-10)40(47,33(51-39)34(44)48-9)35(45)50-25-29-20-16-13-17-21-29/h12-21,27,30-33,42-43,47H,1,22-25H2,2-11H3/t27-,30-,31-,32-,33-,39+,40-,41+/m1/s1.
What are the key properties of 4-O-benzyl 3-O,5-O-dimethyl (1S,3S,4S,5R,6R,7R)-1-[(4S,5R)-4-[ditert-butyl(methyl)silyl]oxy-5-methyl-3-methylidene-6-phenylhexyl]-4,6,7-trihydroxy-2,8-dioxabicyclo[3.2.1]octane-3,4,5-tricarboxylate?
4-O-benzyl 3-O,5-O-dimethyl (1S,3S,4S,5R,6R,7R)-1-[(4S,5R)-4-[ditert-butyl(methyl)silyl]oxy-5-methyl-3-methylidene-6-phenylhexyl]-4,6,7-trihydroxy-2,8-dioxabicyclo[3.2.1]octane-3,4,5-tricarboxylate has a molecular weight of 770.99 g/mol, XLogP of 5.17, 14 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 4-O-benzyl 3-O,5-O-dimethyl (1S,3S,4S,5R,6R,7R)-1-[(4S,5R)-4-[ditert-butyl(methyl)silyl]oxy-5-methyl-3-methylidene-6-phenylhexyl]-4,6,7-trihydroxy-2,8-dioxabicyclo[3.2.1]octane-3,4,5-tricarboxylate is sourced from PubChem (CID 10952810), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).