(3S)-3-[(4S,6R,9R)-9-[tert-butyl(dimethyl)silyl]oxy-2,2-dimethyl-1,3,7-trioxaspiro[5.5]undec-10-en-4-yl]butane-1,2-diol

C20H38O6Si — CID 10501305

IUPAC(3S)-3-[(4S,6R,9R)-9-[tert-butyl(dimethyl)silyl]oxy-2,2-dimethyl-1,3,7-trioxaspiro[5.5]undec-10-en-4-yl]butane-1,2-diol
SMILESC[C@@H](C(O)CO)[C@@H]1C[C@]2(C=C[C@@H](O[Si](C)(C)C(C)(C)C)CO2)OC(C)(C)O1
InChIInChI=1S/C20H38O6Si/c1-14(16(22)12-21)17-11-20(26-19(5,6)24-17)10-9-15(13-23-20)25-27(7,8)18(2,3)4/h9-10,14-17,21-22H,11-13H2,1-8H3/t14-,15+,16?,17-,20-/m0/s1
InChIKeyQOTQSOTYUVRFPZ-BFRKHNHSSA-N
MW402.60 g/mol
LogP3.19
Rot. Bonds5

About (3S)-3-[(4S,6R,9R)-9-[tert-butyl(dimethyl)silyl]oxy-2,2-dimethyl-1,3,7-trioxaspiro[5.5]undec-10-en-4-yl]butane-1,2-diol

(3S)-3-[(4S,6R,9R)-9-[tert-butyl(dimethyl)silyl]oxy-2,2-dimethyl-1,3,7-trioxaspiro[5.5]undec-10-en-4-yl]butane-1,2-diol (PubChem CID 10501305) has the molecular formula C20H38O6Si and a molecular weight of 402.60 g/mol. Its IUPAC name is (3S)-3-[(4S,6R,9R)-9-[tert-butyl(dimethyl)silyl]oxy-2,2-dimethyl-1,3,7-trioxaspiro[5.5]undec-10-en-4-yl]butane-1,2-diol.

Molecular Properties

Compound Name(3S)-3-[(4S,6R,9R)-9-[tert-butyl(dimethyl)silyl]oxy-2,2-dimethyl-1,3,7-trioxaspiro[5.5]undec-10-en-4-yl]butane-1,2-diol
PubChem CID10501305
Molecular FormulaC20H38O6Si
Molecular Weight402.60 g/mol
Exact Mass402.24
IUPAC Name(3S)-3-[(4S,6R,9R)-9-[tert-butyl(dimethyl)silyl]oxy-2,2-dimethyl-1,3,7-trioxaspiro[5.5]undec-10-en-4-yl]butane-1,2-diol
SMILESC[C@@H](C(O)CO)[C@@H]1C[C@]2(C=C[C@@H](O[Si](C)(C)C(C)(C)C)CO2)OC(C)(C)O1
InChIInChI=1S/C20H38O6Si/c1-14(16(22)12-21)17-11-20(26-19(5,6)24-17)10-9-15(13-23-20)25-27(7,8)18(2,3)4/h9-10,14-17,21-22H,11-13H2,1-8H3/t14-,15+,16?,17-,20-/m0/s1
InChIKeyQOTQSOTYUVRFPZ-BFRKHNHSSA-N
XLogP3.19
TPSA77.38 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.60
LogP ≤ 53.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze (3S)-3-[(4S,6R,9R)-9-[tert-butyl(dimethyl)silyl]oxy-2,2-dimethyl-1,3,7-trioxaspiro[5.5]undec-10-en-4-yl]butane-1,2-diol with MolForge

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Related Compounds

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(2R,3R,5S)-5-[(2R,3R,4R)-3-[tert-butyl(dimethyl)silyl]oxy-2-methoxy-4-methyloxan-2-yl]-2-ethenyloxolan-3-ol
CID 11268781
(6r,7s,10r)-10-t-Butyldimethylsilyloxy-2,2,7-trimethyl-1,3-dioxaspiro[5.5]undec-8-en-7-ol
CID 12994838
(2R,3R,4aS,5R,8S,8aR)-8-[tert-butyl(dimethyl)silyl]oxy-6-(hydroxymethyl)-2,3-dimethoxy-2,3-dimethyl-4a,5,8,8a-tetrahydro-1,4-benzodioxin-5-ol
CID 44597666
(2R,3R,4aS,5R,8R,8aR)-8-[tert-butyl(dimethyl)silyl]oxy-6-(hydroxymethyl)-2,3-dimethoxy-2,3-dimethyl-4a,5,8,8a-tetrahydro-1,4-benzodioxin-5-ol
CID 46180425
methyl (E,5S,6S)-5-[tert-butyl(dimethyl)silyl]oxy-6-hydroxy-6-[(4S,5S)-5-hydroxy-2,2-dimethyl-1,3-dioxan-4-yl]hex-2-enoate
CID 46189514
(1s,4s,5r)-4-(t-Butyldimethylsilyloxy)-5-((s)-1,4-dioxaspiro[4.5]decan-2-yl)cyclohex-2-enol
CID 129712971
(1r,4s,5r)-4-(t-Butyldimethylsilyloxy)-5-((s)-1,4-dioxaspiro[4.5]decan-2-yl)cyclohex-2-enol
CID 129713012
(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
4-[(2,2-Ditert-butyl-4,4a,6,8a-tetrahydropyrano[3,2-d][1,3,2]dioxasilin-6-yl)methyl]-2-(hydroxymethyl)oxan-3-ol
CID 134864926
(E,2S,3S)-6-[(2R,3S,6S,8R,10S)-2-[(2S)-butan-2-yl]-10-[tert-butyl(dimethyl)silyl]oxy-3-methyl-1,7-dioxaspiro[5.5]undec-4-en-8-yl]-2,4-dimethyl-3-(2-trimethylsilylethoxymethoxy)hex-4-en-1-ol
CID 134931436

Frequently Asked Questions

What is the IUPAC name of (3S)-3-[(4S,6R,9R)-9-[tert-butyl(dimethyl)silyl]oxy-2,2-dimethyl-1,3,7-trioxaspiro[5.5]undec-10-en-4-yl]butane-1,2-diol?
The IUPAC name of (3S)-3-[(4S,6R,9R)-9-[tert-butyl(dimethyl)silyl]oxy-2,2-dimethyl-1,3,7-trioxaspiro[5.5]undec-10-en-4-yl]butane-1,2-diol (CID 10501305) is (3S)-3-[(4S,6R,9R)-9-[tert-butyl(dimethyl)silyl]oxy-2,2-dimethyl-1,3,7-trioxaspiro[5.5]undec-10-en-4-yl]butane-1,2-diol.
What is the SMILES notation for (3S)-3-[(4S,6R,9R)-9-[tert-butyl(dimethyl)silyl]oxy-2,2-dimethyl-1,3,7-trioxaspiro[5.5]undec-10-en-4-yl]butane-1,2-diol?
The canonical SMILES for (3S)-3-[(4S,6R,9R)-9-[tert-butyl(dimethyl)silyl]oxy-2,2-dimethyl-1,3,7-trioxaspiro[5.5]undec-10-en-4-yl]butane-1,2-diol is C[C@@H](C(O)CO)[C@@H]1C[C@]2(C=C[C@@H](O[Si](C)(C)C(C)(C)C)CO2)OC(C)(C)O1.
What is the InChIKey of (3S)-3-[(4S,6R,9R)-9-[tert-butyl(dimethyl)silyl]oxy-2,2-dimethyl-1,3,7-trioxaspiro[5.5]undec-10-en-4-yl]butane-1,2-diol?
The InChIKey is QOTQSOTYUVRFPZ-BFRKHNHSSA-N. The full InChI is InChI=1S/C20H38O6Si/c1-14(16(22)12-21)17-11-20(26-19(5,6)24-17)10-9-15(13-23-20)25-27(7,8)18(2,3)4/h9-10,14-17,21-22H,11-13H2,1-8H3/t14-,15+,16?,17-,20-/m0/s1.
What are the key properties of (3S)-3-[(4S,6R,9R)-9-[tert-butyl(dimethyl)silyl]oxy-2,2-dimethyl-1,3,7-trioxaspiro[5.5]undec-10-en-4-yl]butane-1,2-diol?
(3S)-3-[(4S,6R,9R)-9-[tert-butyl(dimethyl)silyl]oxy-2,2-dimethyl-1,3,7-trioxaspiro[5.5]undec-10-en-4-yl]butane-1,2-diol has a molecular weight of 402.60 g/mol, XLogP of 3.19, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-[(4S,6R,9R)-9-[tert-butyl(dimethyl)silyl]oxy-2,2-dimethyl-1,3,7-trioxaspiro[5.5]undec-10-en-4-yl]butane-1,2-diol is sourced from PubChem (CID 10501305), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).