(2S,3S,4R)-4-[(2S,6R,8S)-2-[(E,2S,3S,4S)-4,6-dimethyl-3-triethylsilyloxyoct-6-en-2-yl]-4-methoxy-3,9-dimethyl-11-triethylsilyloxy-1,7-dioxaspiro[5.5]undecan-8-yl]-2-methyl-3-triethylsilyloxypentan-1-ol

C46H94O7Si3 — CID 138977253

IUPAC(2S,3S,4R)-4-[(2S,6R,8S)-2-[(E,2S,3S,4S)-4,6-dimethyl-3-triethylsilyloxyoct-6-en-2-yl]-4-methoxy-3,9-dimethyl-11-triethylsilyloxy-1,7-dioxaspiro[5.5]undecan-8-yl]-2-methyl-3-triethylsilyloxypentan-1-ol
SMILESC/C=C(\C)C[C@H](C)[C@H](O[Si](CC)(CC)CC)[C@@H](C)[C@H]1O[C@@]2(CC(OC)C1C)O[C@H]([C@@H](C)[C@@H](O[Si](CC)(CC)CC)[C@@H](C)CO)C(C)CC2O[Si](CC)(CC)CC
InChIInChI=1S/C46H94O7Si3/c1-19-33(11)29-34(12)43(52-55(23-5,24-6)25-7)39(17)45-37(15)40(48-18)31-46(50-45)41(51-54(20-2,21-3)22-4)30-35(13)42(49-46)38(16)44(36(14)32-47)53-56(26-8,27-9)28-10/h19,34-45,47H,20-32H2,1-18H3/b33-19+/t34-,35?,36-,37?,38+,39+,40?,41?,42-,43-,44-,45-,46+/m0/s1
InChIKeyJYXWANNZAZTZRP-CVRFZNEPSA-N
MW843.51 g/mol
LogP12.61
Rot. Bonds25

About (2S,3S,4R)-4-[(2S,6R,8S)-2-[(E,2S,3S,4S)-4,6-dimethyl-3-triethylsilyloxyoct-6-en-2-yl]-4-methoxy-3,9-dimethyl-11-triethylsilyloxy-1,7-dioxaspiro[5.5]undecan-8-yl]-2-methyl-3-triethylsilyloxypentan-1-ol

(2S,3S,4R)-4-[(2S,6R,8S)-2-[(E,2S,3S,4S)-4,6-dimethyl-3-triethylsilyloxyoct-6-en-2-yl]-4-methoxy-3,9-dimethyl-11-triethylsilyloxy-1,7-dioxaspiro[5.5]undecan-8-yl]-2-methyl-3-triethylsilyloxypentan-1-ol (PubChem CID 138977253) has the molecular formula C46H94O7Si3 and a molecular weight of 843.51 g/mol. Its IUPAC name is (2S,3S,4R)-4-[(2S,6R,8S)-2-[(E,2S,3S,4S)-4,6-dimethyl-3-triethylsilyloxyoct-6-en-2-yl]-4-methoxy-3,9-dimethyl-11-triethylsilyloxy-1,7-dioxaspiro[5.5]undecan-8-yl]-2-methyl-3-triethylsilyloxypentan-1-ol.

Molecular Properties

Compound Name(2S,3S,4R)-4-[(2S,6R,8S)-2-[(E,2S,3S,4S)-4,6-dimethyl-3-triethylsilyloxyoct-6-en-2-yl]-4-methoxy-3,9-dimethyl-11-triethylsilyloxy-1,7-dioxaspiro[5.5]undecan-8-yl]-2-methyl-3-triethylsilyloxypentan-1-ol
PubChem CID138977253
Molecular FormulaC46H94O7Si3
Molecular Weight843.51 g/mol
Exact Mass842.63
IUPAC Name(2S,3S,4R)-4-[(2S,6R,8S)-2-[(E,2S,3S,4S)-4,6-dimethyl-3-triethylsilyloxyoct-6-en-2-yl]-4-methoxy-3,9-dimethyl-11-triethylsilyloxy-1,7-dioxaspiro[5.5]undecan-8-yl]-2-methyl-3-triethylsilyloxypentan-1-ol
SMILESC/C=C(\C)C[C@H](C)[C@H](O[Si](CC)(CC)CC)[C@@H](C)[C@H]1O[C@@]2(CC(OC)C1C)O[C@H]([C@@H](C)[C@@H](O[Si](CC)(CC)CC)[C@@H](C)CO)C(C)CC2O[Si](CC)(CC)CC
InChIInChI=1S/C46H94O7Si3/c1-19-33(11)29-34(12)43(52-55(23-5,24-6)25-7)39(17)45-37(15)40(48-18)31-46(50-45)41(51-54(20-2,21-3)22-4)30-35(13)42(49-46)38(16)44(36(14)32-47)53-56(26-8,27-9)28-10/h19,34-45,47H,20-32H2,1-18H3/b33-19+/t34-,35?,36-,37?,38+,39+,40?,41?,42-,43-,44-,45-,46+/m0/s1
InChIKeyJYXWANNZAZTZRP-CVRFZNEPSA-N
XLogP12.61
TPSA75.61 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds25
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500843.51
LogP ≤ 512.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze (2S,3S,4R)-4-[(2S,6R,8S)-2-[(E,2S,3S,4S)-4,6-dimethyl-3-triethylsilyloxyoct-6-en-2-yl]-4-methoxy-3,9-dimethyl-11-triethylsilyloxy-1,7-dioxaspiro[5.5]undecan-8-yl]-2-methyl-3-triethylsilyloxypentan-1-ol with MolForge

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Related Compounds

2-[(2S,3S,4R)-2-[(E)-2-fluoro-12-(1-methylsilinan-1-yl)dodec-1-enyl]-3,4-dihydroxyoctadecoxy]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 170682640
2-[(2S,3S,4R)-2-[(E)-12-(1,1-dimethylsilinan-4-yl)-2-fluorododec-1-enyl]-3,4-dihydroxyoctadecoxy]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 170682798
(2R,3R,4R,5S,6R)-2-[2-[[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl]prop-2-enyl]-5-methyl-4-tri(propan-2-yl)silyloxy-6-[tri(propan-2-yl)silyloxymethyl]oxan-3-ol
CID 11039463
(2R,3S,4R,5R,6S)-2-[(2S,3S,4R)-5-[tert-butyl(dimethyl)silyl]oxy-3-methoxy-4-methylpentan-2-yl]-4-(methoxymethoxy)-3-methyl-1,7-dioxaspiro[5.5]undec-8-en-5-ol
CID 11123792
(2R,3R,4R,6R,8S,9S,11S)-2-[(E,2R,3S,4S)-3-hydroxy-4,6-dimethyloct-6-en-2-yl]-8-[(2S,3R)-3-hydroxy-4-methylpent-4-en-2-yl]-4-methoxy-3,9-dimethyl-1,7-dioxaspiro[5.5]undecan-11-ol
CID 23630433
(2R,3S,6R,8R,10S)-8-[(2E,4S,5S,6E)-4-[tert-butyl(dimethyl)silyl]oxy-3,5-dimethyl-7-tributylstannylhepta-2,6-dienyl]-3-methyl-2-propan-2-yl-1,7-dioxaspiro[5.5]undecan-10-ol
CID 134834232
(3S,4S,5E,7S,8R,9S,11S,13S)-3,5,7,9,11,13-hexamethyl-8-[3,4,5-tris(triethylsilyloxy)-6-(triethylsilyloxymethyl)oxan-2-yl]oxypentadeca-1,5-dien-4-ol
CID 134836551
(4R,5S)-4-[(2R,3R,4S,5S,6R)-4-[tert-butyl(dimethyl)silyl]oxy-6-[(2R)-2-hydroxy-3-methoxypropyl]-2-methoxy-3,5-dimethyloxan-2-yl]-5-[(2S,3S,6E)-3-[tert-butyl(dimethyl)silyl]oxy-2-methoxy-7-methylnona-6,8-dienyl]-1,3-dioxolan-2-one
CID 134942070
(2R,3R,4S,5S,6S,7R,10E,12R,13R,14E,16R)-2-[(2S,3S,6S)-6-methoxy-3-methyloxan-2-yl]-4,6,12,14,16-pentamethyl-3,5,13-tris(triethylsilyloxy)nonadeca-10,14-dien-7-ol
CID 134953249
(2R,3S,4R,5R,6R)-2-[(2S,3S,4R)-5-[tert-butyl(dimethyl)silyl]oxy-3-methoxy-4-methylpentan-2-yl]-4-(methoxymethoxy)-3-methyl-1,7-dioxaspiro[5.5]undec-8-en-5-ol
CID 135054268
(3R,4R,5S,6S)-4,5-bis[[tert-butyl(dimethyl)silyl]oxy]-3-[(E,4R,5S)-5-[tert-butyl(dimethyl)silyl]oxy-4-methylhex-2-enyl]-6-(2-hydroxyethyl)oxan-2-ol
CID 135086556
2-[(2S,3S,4E,6S)-3-[tert-butyl(dimethyl)silyl]oxy-6-[(2R,3R)-3-[tert-butyl(dimethyl)silyl]oxy-2-(2-trimethylsilylethoxymethoxy)butyl]-2-methoxy-4-[2-tri(propan-2-yl)silyloxyethylidene]oxan-2-yl]-2-methylpropan-1-ol
CID 139249847

Frequently Asked Questions

What is the IUPAC name of (2S,3S,4R)-4-[(2S,6R,8S)-2-[(E,2S,3S,4S)-4,6-dimethyl-3-triethylsilyloxyoct-6-en-2-yl]-4-methoxy-3,9-dimethyl-11-triethylsilyloxy-1,7-dioxaspiro[5.5]undecan-8-yl]-2-methyl-3-triethylsilyloxypentan-1-ol?
The IUPAC name of (2S,3S,4R)-4-[(2S,6R,8S)-2-[(E,2S,3S,4S)-4,6-dimethyl-3-triethylsilyloxyoct-6-en-2-yl]-4-methoxy-3,9-dimethyl-11-triethylsilyloxy-1,7-dioxaspiro[5.5]undecan-8-yl]-2-methyl-3-triethylsilyloxypentan-1-ol (CID 138977253) is (2S,3S,4R)-4-[(2S,6R,8S)-2-[(E,2S,3S,4S)-4,6-dimethyl-3-triethylsilyloxyoct-6-en-2-yl]-4-methoxy-3,9-dimethyl-11-triethylsilyloxy-1,7-dioxaspiro[5.5]undecan-8-yl]-2-methyl-3-triethylsilyloxypentan-1-ol.
What is the SMILES notation for (2S,3S,4R)-4-[(2S,6R,8S)-2-[(E,2S,3S,4S)-4,6-dimethyl-3-triethylsilyloxyoct-6-en-2-yl]-4-methoxy-3,9-dimethyl-11-triethylsilyloxy-1,7-dioxaspiro[5.5]undecan-8-yl]-2-methyl-3-triethylsilyloxypentan-1-ol?
The canonical SMILES for (2S,3S,4R)-4-[(2S,6R,8S)-2-[(E,2S,3S,4S)-4,6-dimethyl-3-triethylsilyloxyoct-6-en-2-yl]-4-methoxy-3,9-dimethyl-11-triethylsilyloxy-1,7-dioxaspiro[5.5]undecan-8-yl]-2-methyl-3-triethylsilyloxypentan-1-ol is C/C=C(\C)C[C@H](C)[C@H](O[Si](CC)(CC)CC)[C@@H](C)[C@H]1O[C@@]2(CC(OC)C1C)O[C@H]([C@@H](C)[C@@H](O[Si](CC)(CC)CC)[C@@H](C)CO)C(C)CC2O[Si](CC)(CC)CC.
What is the InChIKey of (2S,3S,4R)-4-[(2S,6R,8S)-2-[(E,2S,3S,4S)-4,6-dimethyl-3-triethylsilyloxyoct-6-en-2-yl]-4-methoxy-3,9-dimethyl-11-triethylsilyloxy-1,7-dioxaspiro[5.5]undecan-8-yl]-2-methyl-3-triethylsilyloxypentan-1-ol?
The InChIKey is JYXWANNZAZTZRP-CVRFZNEPSA-N. The full InChI is InChI=1S/C46H94O7Si3/c1-19-33(11)29-34(12)43(52-55(23-5,24-6)25-7)39(17)45-37(15)40(48-18)31-46(50-45)41(51-54(20-2,21-3)22-4)30-35(13)42(49-46)38(16)44(36(14)32-47)53-56(26-8,27-9)28-10/h19,34-45,47H,20-32H2,1-18H3/b33-19+/t34-,35?,36-,37?,38+,39+,40?,41?,42-,43-,44-,45-,46+/m0/s1.
What are the key properties of (2S,3S,4R)-4-[(2S,6R,8S)-2-[(E,2S,3S,4S)-4,6-dimethyl-3-triethylsilyloxyoct-6-en-2-yl]-4-methoxy-3,9-dimethyl-11-triethylsilyloxy-1,7-dioxaspiro[5.5]undecan-8-yl]-2-methyl-3-triethylsilyloxypentan-1-ol?
(2S,3S,4R)-4-[(2S,6R,8S)-2-[(E,2S,3S,4S)-4,6-dimethyl-3-triethylsilyloxyoct-6-en-2-yl]-4-methoxy-3,9-dimethyl-11-triethylsilyloxy-1,7-dioxaspiro[5.5]undecan-8-yl]-2-methyl-3-triethylsilyloxypentan-1-ol has a molecular weight of 843.51 g/mol, XLogP of 12.61, 25 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S,4R)-4-[(2S,6R,8S)-2-[(E,2S,3S,4S)-4,6-dimethyl-3-triethylsilyloxyoct-6-en-2-yl]-4-methoxy-3,9-dimethyl-11-triethylsilyloxy-1,7-dioxaspiro[5.5]undecan-8-yl]-2-methyl-3-triethylsilyloxypentan-1-ol is sourced from PubChem (CID 138977253), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).