[(2R,3S,4R,5R,6S)-2-[(2S,3S,4R)-5-[tert-butyl(dimethyl)silyl]oxy-3-methoxy-4-methylpentan-2-yl]-9-hydroxy-4-(2-methoxyethoxymethoxy)-3-methyl-1,7-dioxaspiro[5.5]undecan-5-yl] 3-(trifluoromethyl)benzoate

C35H57F3O10Si — CID 134888876

IUPAC[(2R,3S,4R,5R,6S)-2-[(2S,3S,4R)-5-[tert-butyl(dimethyl)silyl]oxy-3-methoxy-4-methylpentan-2-yl]-9-hydroxy-4-(2-methoxyethoxymethoxy)-3-methyl-1,7-dioxaspiro[5.5]undecan-5-yl] 3-(trifluoromethyl)benzoate
SMILESCOCCOCO[C@@H]1[C@@H](C)[C@@H]([C@@H](C)[C@@H](OC)[C@H](C)CO[Si](C)(C)C(C)(C)C)O[C@@]2(CCC(O)CO2)[C@@H]1OC(=O)c1cccc(C(F)(F)F)c1
InChIInChI=1S/C35H57F3O10Si/c1-22(19-46-49(9,10)33(4,5)6)28(42-8)23(2)29-24(3)30(44-21-43-17-16-41-7)31(34(48-29)15-14-27(39)20-45-34)47-32(40)25-12-11-13-26(18-25)35(36,37)38/h11-13,18,22-24,27-31,39H,14-17,19-21H2,1-10H3/t22-,23+,24+,27?,28+,29-,30-,31-,34+/m1/s1
InChIKeyLZDXJCOCYULSQA-YWIBOXEOSA-N
MW722.91 g/mol
LogP6.45
Rot. Bonds15

About [(2R,3S,4R,5R,6S)-2-[(2S,3S,4R)-5-[tert-butyl(dimethyl)silyl]oxy-3-methoxy-4-methylpentan-2-yl]-9-hydroxy-4-(2-methoxyethoxymethoxy)-3-methyl-1,7-dioxaspiro[5.5]undecan-5-yl] 3-(trifluoromethyl)benzoate

[(2R,3S,4R,5R,6S)-2-[(2S,3S,4R)-5-[tert-butyl(dimethyl)silyl]oxy-3-methoxy-4-methylpentan-2-yl]-9-hydroxy-4-(2-methoxyethoxymethoxy)-3-methyl-1,7-dioxaspiro[5.5]undecan-5-yl] 3-(trifluoromethyl)benzoate (PubChem CID 134888876) has the molecular formula C35H57F3O10Si and a molecular weight of 722.91 g/mol. Its IUPAC name is [(2R,3S,4R,5R,6S)-2-[(2S,3S,4R)-5-[tert-butyl(dimethyl)silyl]oxy-3-methoxy-4-methylpentan-2-yl]-9-hydroxy-4-(2-methoxyethoxymethoxy)-3-methyl-1,7-dioxaspiro[5.5]undecan-5-yl] 3-(trifluoromethyl)benzoate.

Molecular Properties

Compound Name[(2R,3S,4R,5R,6S)-2-[(2S,3S,4R)-5-[tert-butyl(dimethyl)silyl]oxy-3-methoxy-4-methylpentan-2-yl]-9-hydroxy-4-(2-methoxyethoxymethoxy)-3-methyl-1,7-dioxaspiro[5.5]undecan-5-yl] 3-(trifluoromethyl)benzoate
PubChem CID134888876
Molecular FormulaC35H57F3O10Si
Molecular Weight722.91 g/mol
Exact Mass722.37
IUPAC Name[(2R,3S,4R,5R,6S)-2-[(2S,3S,4R)-5-[tert-butyl(dimethyl)silyl]oxy-3-methoxy-4-methylpentan-2-yl]-9-hydroxy-4-(2-methoxyethoxymethoxy)-3-methyl-1,7-dioxaspiro[5.5]undecan-5-yl] 3-(trifluoromethyl)benzoate
SMILESCOCCOCO[C@@H]1[C@@H](C)[C@@H]([C@@H](C)[C@@H](OC)[C@H](C)CO[Si](C)(C)C(C)(C)C)O[C@@]2(CCC(O)CO2)[C@@H]1OC(=O)c1cccc(C(F)(F)F)c1
InChIInChI=1S/C35H57F3O10Si/c1-22(19-46-49(9,10)33(4,5)6)28(42-8)23(2)29-24(3)30(44-21-43-17-16-41-7)31(34(48-29)15-14-27(39)20-45-34)47-32(40)25-12-11-13-26(18-25)35(36,37)38/h11-13,18,22-24,27-31,39H,14-17,19-21H2,1-10H3/t22-,23+,24+,27?,28+,29-,30-,31-,34+/m1/s1
InChIKeyLZDXJCOCYULSQA-YWIBOXEOSA-N
XLogP6.45
TPSA111.14 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds15
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500722.91
LogP ≤ 56.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Analyze [(2R,3S,4R,5R,6S)-2-[(2S,3S,4R)-5-[tert-butyl(dimethyl)silyl]oxy-3-methoxy-4-methylpentan-2-yl]-9-hydroxy-4-(2-methoxyethoxymethoxy)-3-methyl-1,7-dioxaspiro[5.5]undecan-5-yl] 3-(trifluoromethyl)benzoate with MolForge

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Related Compounds

((2R,3R,4S,5R,6S)-6-(((3S,4S,5S,6R)-4,5-Dihydroxy-6-(hydroxymethyl)tetrahydro-2H-pyran-3-yl)oxy)-3,4,5-trihydroxytetrahydro-2H-pyran-2-yl)methyl benzoate
CID 24879693
[(2R,3S,4S,5R,6R)-6-[(2R,3R,4S,5S,6R)-6-[(3,5-ditert-butylbenzoyl)oxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl 3,5-ditert-butylbenzoate
CID 155556238
[(2R,3S,4S,5R,6R)-6-[(2R,3R,4S,5S,6R)-6-[[2,6-bis(trifluoromethyl)benzoyl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl 2,6-bis(trifluoromethyl)benzoate
CID 156012278
[(2R,3S,4S,5R,6R)-3,4,5-trihydroxy-6-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[4-methyl-2-(trifluoromethyl)benzoyl]oxymethyl]oxan-2-yl]oxyoxan-2-yl]methyl 4-methyl-2-(trifluoromethyl)benzoate
CID 156019323
Glc(b1-6)Glc(b)-O-Bz
CID 14542324
1,5-anhydro-2-O-(6-O-benzoyl-alpha-L-galactopyranosyl)-D-glucitol
CID 16086550
[(2S,3S,4R,5R,6S)-2-[(3S,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl] benzoate
CID 16086553
[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] 4-[(3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]benzoate
CID 162835225
Xyl(b1-2)Glc(b)-O-Bz
CID 163072507
[(2R,3R,4S,5S)-4-hydroxy-2-(hydroxymethyl)-5-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-3-yl] benzoate
CID 163104347
[(2R,3R,4S,5S)-3-hydroxy-2-(hydroxymethyl)-5-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-4-yl] benzoate
CID 163105629
[(2R,3R,4S,5S)-3,4-dihydroxy-5-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]methyl benzoate
CID 163106601

Frequently Asked Questions

What is the IUPAC name of [(2R,3S,4R,5R,6S)-2-[(2S,3S,4R)-5-[tert-butyl(dimethyl)silyl]oxy-3-methoxy-4-methylpentan-2-yl]-9-hydroxy-4-(2-methoxyethoxymethoxy)-3-methyl-1,7-dioxaspiro[5.5]undecan-5-yl] 3-(trifluoromethyl)benzoate?
The IUPAC name of [(2R,3S,4R,5R,6S)-2-[(2S,3S,4R)-5-[tert-butyl(dimethyl)silyl]oxy-3-methoxy-4-methylpentan-2-yl]-9-hydroxy-4-(2-methoxyethoxymethoxy)-3-methyl-1,7-dioxaspiro[5.5]undecan-5-yl] 3-(trifluoromethyl)benzoate (CID 134888876) is [(2R,3S,4R,5R,6S)-2-[(2S,3S,4R)-5-[tert-butyl(dimethyl)silyl]oxy-3-methoxy-4-methylpentan-2-yl]-9-hydroxy-4-(2-methoxyethoxymethoxy)-3-methyl-1,7-dioxaspiro[5.5]undecan-5-yl] 3-(trifluoromethyl)benzoate.
What is the SMILES notation for [(2R,3S,4R,5R,6S)-2-[(2S,3S,4R)-5-[tert-butyl(dimethyl)silyl]oxy-3-methoxy-4-methylpentan-2-yl]-9-hydroxy-4-(2-methoxyethoxymethoxy)-3-methyl-1,7-dioxaspiro[5.5]undecan-5-yl] 3-(trifluoromethyl)benzoate?
The canonical SMILES for [(2R,3S,4R,5R,6S)-2-[(2S,3S,4R)-5-[tert-butyl(dimethyl)silyl]oxy-3-methoxy-4-methylpentan-2-yl]-9-hydroxy-4-(2-methoxyethoxymethoxy)-3-methyl-1,7-dioxaspiro[5.5]undecan-5-yl] 3-(trifluoromethyl)benzoate is COCCOCO[C@@H]1[C@@H](C)[C@@H]([C@@H](C)[C@@H](OC)[C@H](C)CO[Si](C)(C)C(C)(C)C)O[C@@]2(CCC(O)CO2)[C@@H]1OC(=O)c1cccc(C(F)(F)F)c1.
What is the InChIKey of [(2R,3S,4R,5R,6S)-2-[(2S,3S,4R)-5-[tert-butyl(dimethyl)silyl]oxy-3-methoxy-4-methylpentan-2-yl]-9-hydroxy-4-(2-methoxyethoxymethoxy)-3-methyl-1,7-dioxaspiro[5.5]undecan-5-yl] 3-(trifluoromethyl)benzoate?
The InChIKey is LZDXJCOCYULSQA-YWIBOXEOSA-N. The full InChI is InChI=1S/C35H57F3O10Si/c1-22(19-46-49(9,10)33(4,5)6)28(42-8)23(2)29-24(3)30(44-21-43-17-16-41-7)31(34(48-29)15-14-27(39)20-45-34)47-32(40)25-12-11-13-26(18-25)35(36,37)38/h11-13,18,22-24,27-31,39H,14-17,19-21H2,1-10H3/t22-,23+,24+,27?,28+,29-,30-,31-,34+/m1/s1.
What are the key properties of [(2R,3S,4R,5R,6S)-2-[(2S,3S,4R)-5-[tert-butyl(dimethyl)silyl]oxy-3-methoxy-4-methylpentan-2-yl]-9-hydroxy-4-(2-methoxyethoxymethoxy)-3-methyl-1,7-dioxaspiro[5.5]undecan-5-yl] 3-(trifluoromethyl)benzoate?
[(2R,3S,4R,5R,6S)-2-[(2S,3S,4R)-5-[tert-butyl(dimethyl)silyl]oxy-3-methoxy-4-methylpentan-2-yl]-9-hydroxy-4-(2-methoxyethoxymethoxy)-3-methyl-1,7-dioxaspiro[5.5]undecan-5-yl] 3-(trifluoromethyl)benzoate has a molecular weight of 722.91 g/mol, XLogP of 6.45, 15 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3S,4R,5R,6S)-2-[(2S,3S,4R)-5-[tert-butyl(dimethyl)silyl]oxy-3-methoxy-4-methylpentan-2-yl]-9-hydroxy-4-(2-methoxyethoxymethoxy)-3-methyl-1,7-dioxaspiro[5.5]undecan-5-yl] 3-(trifluoromethyl)benzoate is sourced from PubChem (CID 134888876), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).