(1S,3S,4S,5R,6R,7R)-1-[3-[tert-butyl(dimethyl)silyl]oxypropyl]-4-hydroxy-3,5-bis[(2-methylpropan-2-yl)oxycarbonyl]-6,7-bis(phenylmethoxy)-2,8-dioxabicyclo[3.2.1]octane-4-carboxylic acid

C40H58O12Si — CID 10557047

IUPAC(1S,3S,4S,5R,6R,7R)-1-[3-[tert-butyl(dimethyl)silyl]oxypropyl]-4-hydroxy-3,5-bis[(2-methylpropan-2-yl)oxycarbonyl]-6,7-bis(phenylmethoxy)-2,8-dioxabicyclo[3.2.1]octane-4-carboxylic acid
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)O
InChIInChI=1S/C40H58O12Si/c1-35(2,3)50-32(41)31-39(45,33(42)43)40(34(44)51-36(4,5)6)30(47-26-28-21-16-13-17-22-28)29(46-25-27-19-14-12-15-20-27)38(49-31,52-40)23-18-24-48-53(10,11)37(7,8)9/h12-17,19-22,29-31,45H,18,23-26H2,1-11H3,(H,42,43)/t29-,30-,31-,38+,39-,40+/m1/s1
InChIKeyFQUGMTVJJOJKGV-FVGLQAKFSA-N
MW758.98 g/mol
LogP6.32
Rot. Bonds14

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

(1S,3S,4S,5R,6R,7R)-1-[3-[tert-butyl(dimethyl)silyl]oxypropyl]-4-hydroxy-3,5-bis[(2-methylpropan-2-yl)oxycarbonyl]-6,7-bis(phenylmethoxy)-2,8-dioxabicyclo[3.2.1]octane-4-carboxylic acid (PubChem CID 10557047) has the molecular formula C40H58O12Si and a molecular weight of 758.98 g/mol. Its IUPAC name is (1S,3S,4S,5R,6R,7R)-1-[3-[tert-butyl(dimethyl)silyl]oxypropyl]-4-hydroxy-3,5-bis[(2-methylpropan-2-yl)oxycarbonyl]-6,7-bis(phenylmethoxy)-2,8-dioxabicyclo[3.2.1]octane-4-carboxylic acid.

Molecular Properties

Compound Name(1S,3S,4S,5R,6R,7R)-1-[3-[tert-butyl(dimethyl)silyl]oxypropyl]-4-hydroxy-3,5-bis[(2-methylpropan-2-yl)oxycarbonyl]-6,7-bis(phenylmethoxy)-2,8-dioxabicyclo[3.2.1]octane-4-carboxylic acid
PubChem CID10557047
Molecular FormulaC40H58O12Si
Molecular Weight758.98 g/mol
Exact Mass758.37
IUPAC Name(1S,3S,4S,5R,6R,7R)-1-[3-[tert-butyl(dimethyl)silyl]oxypropyl]-4-hydroxy-3,5-bis[(2-methylpropan-2-yl)oxycarbonyl]-6,7-bis(phenylmethoxy)-2,8-dioxabicyclo[3.2.1]octane-4-carboxylic acid
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)O
InChIInChI=1S/C40H58O12Si/c1-35(2,3)50-32(41)31-39(45,33(42)43)40(34(44)51-36(4,5)6)30(47-26-28-21-16-13-17-22-28)29(46-25-27-19-14-12-15-20-27)38(49-31,52-40)23-18-24-48-53(10,11)37(7,8)9/h12-17,19-22,29-31,45H,18,23-26H2,1-11H3,(H,42,43)/t29-,30-,31-,38+,39-,40+/m1/s1
InChIKeyFQUGMTVJJOJKGV-FVGLQAKFSA-N
XLogP6.32
TPSA156.28 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds14
Heavy Atoms53
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500758.98
LogP ≤ 56.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

Analyze (1S,3S,4S,5R,6R,7R)-1-[3-[tert-butyl(dimethyl)silyl]oxypropyl]-4-hydroxy-3,5-bis[(2-methylpropan-2-yl)oxycarbonyl]-6,7-bis(phenylmethoxy)-2,8-dioxabicyclo[3.2.1]octane-4-carboxylic 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-[3-[tert-butyl(dimethyl)silyl]oxypropyl]-4-hydroxy-3,5-bis[(2-methylpropan-2-yl)oxycarbonyl]-6,7-bis(phenylmethoxy)-2,8-dioxabicyclo[3.2.1]octane-4-carboxylic acid?
The IUPAC name of (1S,3S,4S,5R,6R,7R)-1-[3-[tert-butyl(dimethyl)silyl]oxypropyl]-4-hydroxy-3,5-bis[(2-methylpropan-2-yl)oxycarbonyl]-6,7-bis(phenylmethoxy)-2,8-dioxabicyclo[3.2.1]octane-4-carboxylic acid (CID 10557047) is (1S,3S,4S,5R,6R,7R)-1-[3-[tert-butyl(dimethyl)silyl]oxypropyl]-4-hydroxy-3,5-bis[(2-methylpropan-2-yl)oxycarbonyl]-6,7-bis(phenylmethoxy)-2,8-dioxabicyclo[3.2.1]octane-4-carboxylic acid.
What is the SMILES notation for (1S,3S,4S,5R,6R,7R)-1-[3-[tert-butyl(dimethyl)silyl]oxypropyl]-4-hydroxy-3,5-bis[(2-methylpropan-2-yl)oxycarbonyl]-6,7-bis(phenylmethoxy)-2,8-dioxabicyclo[3.2.1]octane-4-carboxylic acid?
The canonical SMILES for (1S,3S,4S,5R,6R,7R)-1-[3-[tert-butyl(dimethyl)silyl]oxypropyl]-4-hydroxy-3,5-bis[(2-methylpropan-2-yl)oxycarbonyl]-6,7-bis(phenylmethoxy)-2,8-dioxabicyclo[3.2.1]octane-4-carboxylic acid 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)O.
What is the InChIKey of (1S,3S,4S,5R,6R,7R)-1-[3-[tert-butyl(dimethyl)silyl]oxypropyl]-4-hydroxy-3,5-bis[(2-methylpropan-2-yl)oxycarbonyl]-6,7-bis(phenylmethoxy)-2,8-dioxabicyclo[3.2.1]octane-4-carboxylic acid?
The InChIKey is FQUGMTVJJOJKGV-FVGLQAKFSA-N. The full InChI is InChI=1S/C40H58O12Si/c1-35(2,3)50-32(41)31-39(45,33(42)43)40(34(44)51-36(4,5)6)30(47-26-28-21-16-13-17-22-28)29(46-25-27-19-14-12-15-20-27)38(49-31,52-40)23-18-24-48-53(10,11)37(7,8)9/h12-17,19-22,29-31,45H,18,23-26H2,1-11H3,(H,42,43)/t29-,30-,31-,38+,39-,40+/m1/s1.
What are the key properties of (1S,3S,4S,5R,6R,7R)-1-[3-[tert-butyl(dimethyl)silyl]oxypropyl]-4-hydroxy-3,5-bis[(2-methylpropan-2-yl)oxycarbonyl]-6,7-bis(phenylmethoxy)-2,8-dioxabicyclo[3.2.1]octane-4-carboxylic acid?
(1S,3S,4S,5R,6R,7R)-1-[3-[tert-butyl(dimethyl)silyl]oxypropyl]-4-hydroxy-3,5-bis[(2-methylpropan-2-yl)oxycarbonyl]-6,7-bis(phenylmethoxy)-2,8-dioxabicyclo[3.2.1]octane-4-carboxylic acid has a molecular weight of 758.98 g/mol, XLogP of 6.32, 14 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,3S,4S,5R,6R,7R)-1-[3-[tert-butyl(dimethyl)silyl]oxypropyl]-4-hydroxy-3,5-bis[(2-methylpropan-2-yl)oxycarbonyl]-6,7-bis(phenylmethoxy)-2,8-dioxabicyclo[3.2.1]octane-4-carboxylic acid is sourced from PubChem (CID 10557047), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).