(2R,3S,7R,8S)-5-methyl-2,8-bis[tri(propan-2-yl)silyloxymethyl]oxocane-3,7-diol

C28H60O5Si2 — CID 11731167

IUPAC(2R,3S,7R,8S)-5-methyl-2,8-bis[tri(propan-2-yl)silyloxymethyl]oxocane-3,7-diol
SMILESCC1C[C@@H](O)[C@H](CO[Si](C(C)C)(C(C)C)C(C)C)O[C@H](CO[Si](C(C)C)(C(C)C)C(C)C)[C@@H](O)C1
InChIInChI=1S/C28H60O5Si2/c1-18(2)34(19(3)4,20(5)6)31-16-27-25(29)14-24(13)15-26(30)28(33-27)17-32-35(21(7)8,22(9)10)23(11)12/h18-30H,14-17H2,1-13H3/t24?,25-,26+,27+,28-
InChIKeyQWRQCKOOLFILRB-DFSHVDGTSA-N
MW532.96 g/mol
LogP7.28
Rot. Bonds12

About (2R,3S,7R,8S)-5-methyl-2,8-bis[tri(propan-2-yl)silyloxymethyl]oxocane-3,7-diol

(2R,3S,7R,8S)-5-methyl-2,8-bis[tri(propan-2-yl)silyloxymethyl]oxocane-3,7-diol (PubChem CID 11731167) has the molecular formula C28H60O5Si2 and a molecular weight of 532.96 g/mol. Its IUPAC name is (2R,3S,7R,8S)-5-methyl-2,8-bis[tri(propan-2-yl)silyloxymethyl]oxocane-3,7-diol.

Molecular Properties

Compound Name(2R,3S,7R,8S)-5-methyl-2,8-bis[tri(propan-2-yl)silyloxymethyl]oxocane-3,7-diol
PubChem CID11731167
Molecular FormulaC28H60O5Si2
Molecular Weight532.96 g/mol
Exact Mass532.40
IUPAC Name(2R,3S,7R,8S)-5-methyl-2,8-bis[tri(propan-2-yl)silyloxymethyl]oxocane-3,7-diol
SMILESCC1C[C@@H](O)[C@H](CO[Si](C(C)C)(C(C)C)C(C)C)O[C@H](CO[Si](C(C)C)(C(C)C)C(C)C)[C@@H](O)C1
InChIInChI=1S/C28H60O5Si2/c1-18(2)34(19(3)4,20(5)6)31-16-27-25(29)14-24(13)15-26(30)28(33-27)17-32-35(21(7)8,22(9)10)23(11)12/h18-30H,14-17H2,1-13H3/t24?,25-,26+,27+,28-
InChIKeyQWRQCKOOLFILRB-DFSHVDGTSA-N
XLogP7.28
TPSA68.15 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500532.96
LogP ≤ 57.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(2S)-2-[(2R,5S)-5-[(1S)-2-[tert-butyl(dimethyl)silyl]oxy-1-hydroxyethyl]-5-methyloxolan-2-yl]propane-1,2-diol
CID 10404679
[(2R,3R)-3-[(2R)-2-methyl-2-tri(propan-2-yl)silyloxypentyl]oxiran-2-yl]methanol
CID 11688526
(2S)-2-[(2R,5S)-5-[(1S)-1-[tert-butyl(dimethyl)silyl]oxy-2-hydroxyethyl]-5-methyloxolan-2-yl]propane-1,2-diol
CID 11724463
(2S,3R,5S,6R)-8-methyl-3,5-bis[tri(propan-2-yl)silyloxymethyl]-4-oxabicyclo[5.1.0]octane-2,6-diol
CID 134882675
[(2R,3R)-3-[(2S,3S)-3,7-bis[[tert-butyl(dimethyl)silyl]oxy]heptan-2-yl]-2-methyloxiran-2-yl]methanol
CID 134931175
[(2S,3S)-3-[(2S,3S)-3,7-bis[[tert-butyl(dimethyl)silyl]oxy]heptan-2-yl]-2-methyloxiran-2-yl]methanol
CID 134931176
CID 20725087
CID 20725087
3-[5-[(Z)-decyl(trimethylsilyloxymethylidene)silyl]oxy-4-methylpentoxy]propane-1,2-diol
CID 20725090
3-[5-Trimethylsilyl-4-(trimethylsilyloxymethyl)nonoxy]propane-1,2-diol
CID 20725091
3-[Tert-butyl(dimethyl)silyl]oxy-1-hexadecoxy-4-methylpentan-2-ol
CID 54196736
3-(2,3-Dimethyl-3-trimethylsilyl-2-trimethylsilyloxytetradecan-4-yl)oxypropane-1,2-diol
CID 58590003
10-[[Tert-butyl(dimethyl)silyl]oxymethyl]-3,11-dioxabicyclo[7.2.2]tridecane-12,13-diol
CID 58602333

Frequently Asked Questions

What is the IUPAC name of (2R,3S,7R,8S)-5-methyl-2,8-bis[tri(propan-2-yl)silyloxymethyl]oxocane-3,7-diol?
The IUPAC name of (2R,3S,7R,8S)-5-methyl-2,8-bis[tri(propan-2-yl)silyloxymethyl]oxocane-3,7-diol (CID 11731167) is (2R,3S,7R,8S)-5-methyl-2,8-bis[tri(propan-2-yl)silyloxymethyl]oxocane-3,7-diol.
What is the SMILES notation for (2R,3S,7R,8S)-5-methyl-2,8-bis[tri(propan-2-yl)silyloxymethyl]oxocane-3,7-diol?
The canonical SMILES for (2R,3S,7R,8S)-5-methyl-2,8-bis[tri(propan-2-yl)silyloxymethyl]oxocane-3,7-diol is CC1C[C@@H](O)[C@H](CO[Si](C(C)C)(C(C)C)C(C)C)O[C@H](CO[Si](C(C)C)(C(C)C)C(C)C)[C@@H](O)C1.
What is the InChIKey of (2R,3S,7R,8S)-5-methyl-2,8-bis[tri(propan-2-yl)silyloxymethyl]oxocane-3,7-diol?
The InChIKey is QWRQCKOOLFILRB-DFSHVDGTSA-N. The full InChI is InChI=1S/C28H60O5Si2/c1-18(2)34(19(3)4,20(5)6)31-16-27-25(29)14-24(13)15-26(30)28(33-27)17-32-35(21(7)8,22(9)10)23(11)12/h18-30H,14-17H2,1-13H3/t24?,25-,26+,27+,28-.
What are the key properties of (2R,3S,7R,8S)-5-methyl-2,8-bis[tri(propan-2-yl)silyloxymethyl]oxocane-3,7-diol?
(2R,3S,7R,8S)-5-methyl-2,8-bis[tri(propan-2-yl)silyloxymethyl]oxocane-3,7-diol has a molecular weight of 532.96 g/mol, XLogP of 7.28, 12 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3S,7R,8S)-5-methyl-2,8-bis[tri(propan-2-yl)silyloxymethyl]oxocane-3,7-diol is sourced from PubChem (CID 11731167), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).