(3S)-3-[(2S,3S,6S)-3-methyl-6-[(2R)-1-tri(propan-2-yl)silyloxypropan-2-yl]oxan-2-yl]butane-1,2-diol

C22H46O4Si — CID 16680393

IUPAC(3S)-3-[(2S,3S,6S)-3-methyl-6-[(2R)-1-tri(propan-2-yl)silyloxypropan-2-yl]oxan-2-yl]butane-1,2-diol
SMILESCC(C)[Si](OC[C@@H](C)[C@@H]1CC[C@H](C)[C@@H]([C@@H](C)C(O)CO)O1)(C(C)C)C(C)C
InChIInChI=1S/C22H46O4Si/c1-14(2)27(15(3)4,16(5)6)25-13-18(8)21-11-10-17(7)22(26-21)19(9)20(24)12-23/h14-24H,10-13H2,1-9H3/t17-,18+,19-,20?,21-,22-/m0/s1
InChIKeyXNMSQLONBOUMOT-MMGHNLLUSA-N
MW402.69 g/mol
LogP4.99
Rot. Bonds10

About (3S)-3-[(2S,3S,6S)-3-methyl-6-[(2R)-1-tri(propan-2-yl)silyloxypropan-2-yl]oxan-2-yl]butane-1,2-diol

(3S)-3-[(2S,3S,6S)-3-methyl-6-[(2R)-1-tri(propan-2-yl)silyloxypropan-2-yl]oxan-2-yl]butane-1,2-diol (PubChem CID 16680393) has the molecular formula C22H46O4Si and a molecular weight of 402.69 g/mol. Its IUPAC name is (3S)-3-[(2S,3S,6S)-3-methyl-6-[(2R)-1-tri(propan-2-yl)silyloxypropan-2-yl]oxan-2-yl]butane-1,2-diol.

Molecular Properties

Compound Name(3S)-3-[(2S,3S,6S)-3-methyl-6-[(2R)-1-tri(propan-2-yl)silyloxypropan-2-yl]oxan-2-yl]butane-1,2-diol
PubChem CID16680393
Molecular FormulaC22H46O4Si
Molecular Weight402.69 g/mol
Exact Mass402.32
IUPAC Name(3S)-3-[(2S,3S,6S)-3-methyl-6-[(2R)-1-tri(propan-2-yl)silyloxypropan-2-yl]oxan-2-yl]butane-1,2-diol
SMILESCC(C)[Si](OC[C@@H](C)[C@@H]1CC[C@H](C)[C@@H]([C@@H](C)C(O)CO)O1)(C(C)C)C(C)C
InChIInChI=1S/C22H46O4Si/c1-14(2)27(15(3)4,16(5)6)25-13-18(8)21-11-10-17(7)22(26-21)19(9)20(24)12-23/h14-24H,10-13H2,1-9H3/t17-,18+,19-,20?,21-,22-/m0/s1
InChIKeyXNMSQLONBOUMOT-MMGHNLLUSA-N
XLogP4.99
TPSA58.92 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.69
LogP ≤ 54.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-(2,2-Dibutyl-5-ethyl-1,3,2-dioxasilinan-4-yl)-2-(fluoromethyl)butan-1-ol
CID 143247526
(1R,2S)-1-[(2R,3R,4S,5R,6R)-6-[(2R)-2-[tert-butyl(dimethyl)silyl]oxy-3-methoxypropyl]-4-hydroxy-2-methoxy-3,5-dimethyloxan-2-yl]propane-1,2-diol
CID 10961103
(2S,3S,4R,5S)-2-[tert-butyl(dimethyl)silyl]oxy-4,6-dimethylheptane-3,5-diol
CID 11403559
(2S,3S,4S)-2-methyl-4-[(2S,3S,6S)-3-methyl-6-[(2R)-1-tri(propan-2-yl)silyloxypropan-2-yl]oxan-2-yl]pentane-1,3-diol
CID 11750793
(2S,3S,4R,5S)-2-[tert-butyl(dimethyl)silyl]oxy-4,7-dimethyloctane-3,5-diol
CID 12020419
(2S,3R,4S,5R)-5-[tert-butyl(dimethyl)silyl]oxy-4,6-dimethylheptane-2,3-diol
CID 21771973
(3R,4R,5S,6R)-5-ethyl-6-triethylsilyloxyoctane-3,4-diol
CID 102278788
(3S,4S,5S,6R)-5-ethyl-6-triethylsilyloxyoctane-3,4-diol
CID 102278790
(2S,3S,4R,5S)-3-[tert-butyl(dimethyl)silyl]oxy-4,5-dimethylnonane-1,2-diol
CID 135016311
1-[3-[1-[Tert-butyl(dimethyl)silyl]oxydecyl]oxiran-2-yl]-5-methylhexan-1-ol
CID 10071268
(2R)-1-[(2S,5S,6R)-6-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-5-methyloxan-2-yl]-6-methylhept-3-yn-2-ol
CID 16726244
(2S,3R,4S,5S)-[3-(tert-butyldimethylsilyloxy)-4-methoxy-5-methyltetrahydro-2H-pyran-2-yl]methanol
CID 10891600

Frequently Asked Questions

What is the IUPAC name of (3S)-3-[(2S,3S,6S)-3-methyl-6-[(2R)-1-tri(propan-2-yl)silyloxypropan-2-yl]oxan-2-yl]butane-1,2-diol?
The IUPAC name of (3S)-3-[(2S,3S,6S)-3-methyl-6-[(2R)-1-tri(propan-2-yl)silyloxypropan-2-yl]oxan-2-yl]butane-1,2-diol (CID 16680393) is (3S)-3-[(2S,3S,6S)-3-methyl-6-[(2R)-1-tri(propan-2-yl)silyloxypropan-2-yl]oxan-2-yl]butane-1,2-diol.
What is the SMILES notation for (3S)-3-[(2S,3S,6S)-3-methyl-6-[(2R)-1-tri(propan-2-yl)silyloxypropan-2-yl]oxan-2-yl]butane-1,2-diol?
The canonical SMILES for (3S)-3-[(2S,3S,6S)-3-methyl-6-[(2R)-1-tri(propan-2-yl)silyloxypropan-2-yl]oxan-2-yl]butane-1,2-diol is CC(C)[Si](OC[C@@H](C)[C@@H]1CC[C@H](C)[C@@H]([C@@H](C)C(O)CO)O1)(C(C)C)C(C)C.
What is the InChIKey of (3S)-3-[(2S,3S,6S)-3-methyl-6-[(2R)-1-tri(propan-2-yl)silyloxypropan-2-yl]oxan-2-yl]butane-1,2-diol?
The InChIKey is XNMSQLONBOUMOT-MMGHNLLUSA-N. The full InChI is InChI=1S/C22H46O4Si/c1-14(2)27(15(3)4,16(5)6)25-13-18(8)21-11-10-17(7)22(26-21)19(9)20(24)12-23/h14-24H,10-13H2,1-9H3/t17-,18+,19-,20?,21-,22-/m0/s1.
What are the key properties of (3S)-3-[(2S,3S,6S)-3-methyl-6-[(2R)-1-tri(propan-2-yl)silyloxypropan-2-yl]oxan-2-yl]butane-1,2-diol?
(3S)-3-[(2S,3S,6S)-3-methyl-6-[(2R)-1-tri(propan-2-yl)silyloxypropan-2-yl]oxan-2-yl]butane-1,2-diol has a molecular weight of 402.69 g/mol, XLogP of 4.99, 10 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-[(2S,3S,6S)-3-methyl-6-[(2R)-1-tri(propan-2-yl)silyloxypropan-2-yl]oxan-2-yl]butane-1,2-diol is sourced from PubChem (CID 16680393), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).