(1S,3S,4S,5R,6R,7R)-1-[(4R,5R)-4-acetyloxy-5-methyl-6-phenylhexyl]-7-[tert-butyl(dimethyl)silyl]oxy-4-hydroxy-6-phenylmethoxy-2,8-dioxabicyclo[3.2.1]octane-3,4,5-tricarboxylic acid

C37H50O13Si — CID 10952704

IUPAC(1S,3S,4S,5R,6R,7R)-1-[(4R,5R)-4-acetyloxy-5-methyl-6-phenylhexyl]-7-[tert-butyl(dimethyl)silyl]oxy-4-hydroxy-6-phenylmethoxy-2,8-dioxabicyclo[3.2.1]octane-3,4,5-tricarboxylic acid
SMILESCC(=O)O[C@H](CCC[C@]12O[C@H](C(=O)O)[C@@](O)(C(=O)O)[C@](C(=O)O)(O1)[C@H](OCc1ccccc1)[C@H]2O[Si](C)(C)C(C)(C)C)[C@H](C)Cc1ccccc1
InChIInChI=1S/C37H50O13Si/c1-23(21-25-15-10-8-11-16-25)27(47-24(2)38)19-14-20-35-28(49-51(6,7)34(3,4)5)29(46-22-26-17-12-9-13-18-26)37(50-35,33(43)44)36(45,32(41)42)30(48-35)31(39)40/h8-13,15-18,23,27-30,45H,14,19-22H2,1-7H3,(H,39,40)(H,41,42)(H,43,44)/t23-,27-,28-,29-,30-,35+,36-,37+/m1/s1
InChIKeyIIWDMSSHNMVROS-DILJMEPJSA-N
MW730.88 g/mol
LogP4.79
Rot. Bonds16

About (1S,3S,4S,5R,6R,7R)-1-[(4R,5R)-4-acetyloxy-5-methyl-6-phenylhexyl]-7-[tert-butyl(dimethyl)silyl]oxy-4-hydroxy-6-phenylmethoxy-2,8-dioxabicyclo[3.2.1]octane-3,4,5-tricarboxylic acid

(1S,3S,4S,5R,6R,7R)-1-[(4R,5R)-4-acetyloxy-5-methyl-6-phenylhexyl]-7-[tert-butyl(dimethyl)silyl]oxy-4-hydroxy-6-phenylmethoxy-2,8-dioxabicyclo[3.2.1]octane-3,4,5-tricarboxylic acid (PubChem CID 10952704) has the molecular formula C37H50O13Si and a molecular weight of 730.88 g/mol. Its IUPAC name is (1S,3S,4S,5R,6R,7R)-1-[(4R,5R)-4-acetyloxy-5-methyl-6-phenylhexyl]-7-[tert-butyl(dimethyl)silyl]oxy-4-hydroxy-6-phenylmethoxy-2,8-dioxabicyclo[3.2.1]octane-3,4,5-tricarboxylic acid.

Molecular Properties

Compound Name(1S,3S,4S,5R,6R,7R)-1-[(4R,5R)-4-acetyloxy-5-methyl-6-phenylhexyl]-7-[tert-butyl(dimethyl)silyl]oxy-4-hydroxy-6-phenylmethoxy-2,8-dioxabicyclo[3.2.1]octane-3,4,5-tricarboxylic acid
PubChem CID10952704
Molecular FormulaC37H50O13Si
Molecular Weight730.88 g/mol
Exact Mass730.30
IUPAC Name(1S,3S,4S,5R,6R,7R)-1-[(4R,5R)-4-acetyloxy-5-methyl-6-phenylhexyl]-7-[tert-butyl(dimethyl)silyl]oxy-4-hydroxy-6-phenylmethoxy-2,8-dioxabicyclo[3.2.1]octane-3,4,5-tricarboxylic acid
SMILESCC(=O)O[C@H](CCC[C@]12O[C@H](C(=O)O)[C@@](O)(C(=O)O)[C@](C(=O)O)(O1)[C@H](OCc1ccccc1)[C@H]2O[Si](C)(C)C(C)(C)C)[C@H](C)Cc1ccccc1
InChIInChI=1S/C37H50O13Si/c1-23(21-25-15-10-8-11-16-25)27(47-24(2)38)19-14-20-35-28(49-51(6,7)34(3,4)5)29(46-22-26-17-12-9-13-18-26)37(50-35,33(43)44)36(45,32(41)42)30(48-35)31(39)40/h8-13,15-18,23,27-30,45H,14,19-22H2,1-7H3,(H,39,40)(H,41,42)(H,43,44)/t23-,27-,28-,29-,30-,35+,36-,37+/m1/s1
InChIKeyIIWDMSSHNMVROS-DILJMEPJSA-N
XLogP4.79
TPSA195.35 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds16
Heavy Atoms51
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500730.88
LogP ≤ 54.79
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze (1S,3S,4S,5R,6R,7R)-1-[(4R,5R)-4-acetyloxy-5-methyl-6-phenylhexyl]-7-[tert-butyl(dimethyl)silyl]oxy-4-hydroxy-6-phenylmethoxy-2,8-dioxabicyclo[3.2.1]octane-3,4,5-tricarboxylic acid 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 (1S,3S,4S,5R,6R,7R)-1-[(4R,5R)-4-acetyloxy-5-methyl-6-phenylhexyl]-7-[tert-butyl(dimethyl)silyl]oxy-4-hydroxy-6-phenylmethoxy-2,8-dioxabicyclo[3.2.1]octane-3,4,5-tricarboxylic acid?
The IUPAC name of (1S,3S,4S,5R,6R,7R)-1-[(4R,5R)-4-acetyloxy-5-methyl-6-phenylhexyl]-7-[tert-butyl(dimethyl)silyl]oxy-4-hydroxy-6-phenylmethoxy-2,8-dioxabicyclo[3.2.1]octane-3,4,5-tricarboxylic acid (CID 10952704) is (1S,3S,4S,5R,6R,7R)-1-[(4R,5R)-4-acetyloxy-5-methyl-6-phenylhexyl]-7-[tert-butyl(dimethyl)silyl]oxy-4-hydroxy-6-phenylmethoxy-2,8-dioxabicyclo[3.2.1]octane-3,4,5-tricarboxylic acid.
What is the SMILES notation for (1S,3S,4S,5R,6R,7R)-1-[(4R,5R)-4-acetyloxy-5-methyl-6-phenylhexyl]-7-[tert-butyl(dimethyl)silyl]oxy-4-hydroxy-6-phenylmethoxy-2,8-dioxabicyclo[3.2.1]octane-3,4,5-tricarboxylic acid?
The canonical SMILES for (1S,3S,4S,5R,6R,7R)-1-[(4R,5R)-4-acetyloxy-5-methyl-6-phenylhexyl]-7-[tert-butyl(dimethyl)silyl]oxy-4-hydroxy-6-phenylmethoxy-2,8-dioxabicyclo[3.2.1]octane-3,4,5-tricarboxylic acid is CC(=O)O[C@H](CCC[C@]12O[C@H](C(=O)O)[C@@](O)(C(=O)O)[C@](C(=O)O)(O1)[C@H](OCc1ccccc1)[C@H]2O[Si](C)(C)C(C)(C)C)[C@H](C)Cc1ccccc1.
What is the InChIKey of (1S,3S,4S,5R,6R,7R)-1-[(4R,5R)-4-acetyloxy-5-methyl-6-phenylhexyl]-7-[tert-butyl(dimethyl)silyl]oxy-4-hydroxy-6-phenylmethoxy-2,8-dioxabicyclo[3.2.1]octane-3,4,5-tricarboxylic acid?
The InChIKey is IIWDMSSHNMVROS-DILJMEPJSA-N. The full InChI is InChI=1S/C37H50O13Si/c1-23(21-25-15-10-8-11-16-25)27(47-24(2)38)19-14-20-35-28(49-51(6,7)34(3,4)5)29(46-22-26-17-12-9-13-18-26)37(50-35,33(43)44)36(45,32(41)42)30(48-35)31(39)40/h8-13,15-18,23,27-30,45H,14,19-22H2,1-7H3,(H,39,40)(H,41,42)(H,43,44)/t23-,27-,28-,29-,30-,35+,36-,37+/m1/s1.
What are the key properties of (1S,3S,4S,5R,6R,7R)-1-[(4R,5R)-4-acetyloxy-5-methyl-6-phenylhexyl]-7-[tert-butyl(dimethyl)silyl]oxy-4-hydroxy-6-phenylmethoxy-2,8-dioxabicyclo[3.2.1]octane-3,4,5-tricarboxylic acid?
(1S,3S,4S,5R,6R,7R)-1-[(4R,5R)-4-acetyloxy-5-methyl-6-phenylhexyl]-7-[tert-butyl(dimethyl)silyl]oxy-4-hydroxy-6-phenylmethoxy-2,8-dioxabicyclo[3.2.1]octane-3,4,5-tricarboxylic acid has a molecular weight of 730.88 g/mol, XLogP of 4.79, 16 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,3S,4S,5R,6R,7R)-1-[(4R,5R)-4-acetyloxy-5-methyl-6-phenylhexyl]-7-[tert-butyl(dimethyl)silyl]oxy-4-hydroxy-6-phenylmethoxy-2,8-dioxabicyclo[3.2.1]octane-3,4,5-tricarboxylic acid is sourced from PubChem (CID 10952704), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).