(3R)-7-[(4R,5R)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-2,2-dimethyl-1,3-dioxan-4-yl]-3-methylheptane-1,6-diol

C21H44O5Si — CID 10319066

IUPAC(3R)-7-[(4R,5R)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-2,2-dimethyl-1,3-dioxan-4-yl]-3-methylheptane-1,6-diol
SMILESC[C@@H](CCO)CCC(O)C[C@H]1OC(C)(C)OC[C@@H]1CO[Si](C)(C)C(C)(C)C
InChIInChI=1S/C21H44O5Si/c1-16(11-12-22)9-10-18(23)13-19-17(14-24-21(5,6)26-19)15-25-27(7,8)20(2,3)4/h16-19,22-23H,9-15H2,1-8H3/t16-,17-,18?,19-/m1/s1
InChIKeyAUQIRMZFPDEDCX-XGNHVKOBSA-N
MW404.66 g/mol
LogP4.33
Rot. Bonds10

About (3R)-7-[(4R,5R)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-2,2-dimethyl-1,3-dioxan-4-yl]-3-methylheptane-1,6-diol

(3R)-7-[(4R,5R)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-2,2-dimethyl-1,3-dioxan-4-yl]-3-methylheptane-1,6-diol (PubChem CID 10319066) has the molecular formula C21H44O5Si and a molecular weight of 404.66 g/mol. Its IUPAC name is (3R)-7-[(4R,5R)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-2,2-dimethyl-1,3-dioxan-4-yl]-3-methylheptane-1,6-diol.

Molecular Properties

Compound Name(3R)-7-[(4R,5R)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-2,2-dimethyl-1,3-dioxan-4-yl]-3-methylheptane-1,6-diol
PubChem CID10319066
Molecular FormulaC21H44O5Si
Molecular Weight404.66 g/mol
Exact Mass404.30
IUPAC Name(3R)-7-[(4R,5R)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-2,2-dimethyl-1,3-dioxan-4-yl]-3-methylheptane-1,6-diol
SMILESC[C@@H](CCO)CCC(O)C[C@H]1OC(C)(C)OC[C@@H]1CO[Si](C)(C)C(C)(C)C
InChIInChI=1S/C21H44O5Si/c1-16(11-12-22)9-10-18(23)13-19-17(14-24-21(5,6)26-19)15-25-27(7,8)20(2,3)4/h16-19,22-23H,9-15H2,1-8H3/t16-,17-,18?,19-/m1/s1
InChIKeyAUQIRMZFPDEDCX-XGNHVKOBSA-N
XLogP4.33
TPSA68.15 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.66
LogP ≤ 54.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (3R)-7-[(4R,5R)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-2,2-dimethyl-1,3-dioxan-4-yl]-3-methylheptane-1,6-diol with MolForge

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Related Compounds

Spirodiol
CID 21574040
[(3R,4R,5S,6S,7S)-7-[tert-butyl(dimethyl)silyl]oxy-5-hydroxy-2,4,6,8-tetramethylnonan-3-yl] acetate
CID 58876335
(2S,3S,6R,8S,9S,10S)-8-[(3R)-3-(hydroxymethyl)pentyl]-2-[(2R)-2-hydroxypropyl]-3,9-dimethyl-1,7-dioxaspiro[5.5]undecan-10-ol
CID 10904442
(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
[(2R,3R,4R,6S,8R,9R,10R,11S)-4,10-bis[[tert-butyl(dimethyl)silyl]oxy]-3,9,11-trimethyl-2-propan-2-yl-1,7-dioxaspiro[5.5]undecan-8-yl]methanol
CID 10962484
[(2S,3R,6S,8R,9S)-3-butyl-3-[tert-butyl(dimethyl)silyl]oxy-8-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-9-methyl-1,7-dioxaspiro[5.5]undecan-2-yl]methanol
CID 11214911
2-[(4S,6R)-6-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-2,2-dimethyl-1,3-dioxan-4-yl]ethanol
CID 11404374
(2R)-2-[(4R,5S,6S)-2,2,5-trimethyl-6-[(1R)-1-[(4S,5S)-2,2,5-trimethyl-1,3-dioxan-4-yl]ethyl]-1,3-dioxan-4-yl]propan-1-ol
CID 11439354
(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
(2R)-2-[(4R,5S,6S)-6-[[(2S,5S)-5-[(2R,5S)-5-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-5-methyloxolan-2-yl]-5-methyloxolan-2-yl]methyl]-2,2,5-trimethyl-1,3-dioxan-4-yl]propan-1-ol
CID 14704730
[(2S,4R,5R)-5-[(2R)-3-[tert-butyl(dimethyl)silyl]oxy-2-methylpropyl]-4-(oxan-2-yloxy)oxolan-2-yl]methanol
CID 15981859
(1R,2S,3R,4R)-4-[(4R,5S,6R)-6-[(2R,3S)-3-[tert-butyl(dimethyl)silyl]oxybutan-2-yl]-2,2,5-trimethyl-1,3-dioxan-4-yl]-1-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-methylpentane-1,3-diol
CID 53473906

Frequently Asked Questions

What is the IUPAC name of (3R)-7-[(4R,5R)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-2,2-dimethyl-1,3-dioxan-4-yl]-3-methylheptane-1,6-diol?
The IUPAC name of (3R)-7-[(4R,5R)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-2,2-dimethyl-1,3-dioxan-4-yl]-3-methylheptane-1,6-diol (CID 10319066) is (3R)-7-[(4R,5R)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-2,2-dimethyl-1,3-dioxan-4-yl]-3-methylheptane-1,6-diol.
What is the SMILES notation for (3R)-7-[(4R,5R)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-2,2-dimethyl-1,3-dioxan-4-yl]-3-methylheptane-1,6-diol?
The canonical SMILES for (3R)-7-[(4R,5R)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-2,2-dimethyl-1,3-dioxan-4-yl]-3-methylheptane-1,6-diol is C[C@@H](CCO)CCC(O)C[C@H]1OC(C)(C)OC[C@@H]1CO[Si](C)(C)C(C)(C)C.
What is the InChIKey of (3R)-7-[(4R,5R)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-2,2-dimethyl-1,3-dioxan-4-yl]-3-methylheptane-1,6-diol?
The InChIKey is AUQIRMZFPDEDCX-XGNHVKOBSA-N. The full InChI is InChI=1S/C21H44O5Si/c1-16(11-12-22)9-10-18(23)13-19-17(14-24-21(5,6)26-19)15-25-27(7,8)20(2,3)4/h16-19,22-23H,9-15H2,1-8H3/t16-,17-,18?,19-/m1/s1.
What are the key properties of (3R)-7-[(4R,5R)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-2,2-dimethyl-1,3-dioxan-4-yl]-3-methylheptane-1,6-diol?
(3R)-7-[(4R,5R)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-2,2-dimethyl-1,3-dioxan-4-yl]-3-methylheptane-1,6-diol has a molecular weight of 404.66 g/mol, XLogP of 4.33, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-7-[(4R,5R)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-2,2-dimethyl-1,3-dioxan-4-yl]-3-methylheptane-1,6-diol is sourced from PubChem (CID 10319066), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).