(3S,5R,6R)-5,6-bis[[tert-butyl(dimethyl)silyl]oxy]heptane-1,3-diol

C19H44O4Si2 — CID 139249867

IUPAC(3S,5R,6R)-5,6-bis[[tert-butyl(dimethyl)silyl]oxy]heptane-1,3-diol
SMILESC[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H](C[C@@H](O)CCO)O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C19H44O4Si2/c1-15(22-24(8,9)18(2,3)4)17(14-16(21)12-13-20)23-25(10,11)19(5,6)7/h15-17,20-21H,12-14H2,1-11H3/t15-,16+,17-/m1/s1
InChIKeyQAVXYPQZNUBYDM-IXDOHACOSA-N
MW392.73 g/mol
LogP4.92
Rot. Bonds9

About (3S,5R,6R)-5,6-bis[[tert-butyl(dimethyl)silyl]oxy]heptane-1,3-diol

(3S,5R,6R)-5,6-bis[[tert-butyl(dimethyl)silyl]oxy]heptane-1,3-diol (PubChem CID 139249867) has the molecular formula C19H44O4Si2 and a molecular weight of 392.73 g/mol. Its IUPAC name is (3S,5R,6R)-5,6-bis[[tert-butyl(dimethyl)silyl]oxy]heptane-1,3-diol.

Molecular Properties

Compound Name(3S,5R,6R)-5,6-bis[[tert-butyl(dimethyl)silyl]oxy]heptane-1,3-diol
PubChem CID139249867
Molecular FormulaC19H44O4Si2
Molecular Weight392.73 g/mol
Exact Mass392.28
IUPAC Name(3S,5R,6R)-5,6-bis[[tert-butyl(dimethyl)silyl]oxy]heptane-1,3-diol
SMILESC[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H](C[C@@H](O)CCO)O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C19H44O4Si2/c1-15(22-24(8,9)18(2,3)4)17(14-16(21)12-13-20)23-25(10,11)19(5,6)7/h15-17,20-21H,12-14H2,1-11H3/t15-,16+,17-/m1/s1
InChIKeyQAVXYPQZNUBYDM-IXDOHACOSA-N
XLogP4.92
TPSA58.92 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.73
LogP ≤ 54.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (3S,5R,6R)-5,6-bis[[tert-butyl(dimethyl)silyl]oxy]heptane-1,3-diol?
The IUPAC name of (3S,5R,6R)-5,6-bis[[tert-butyl(dimethyl)silyl]oxy]heptane-1,3-diol (CID 139249867) is (3S,5R,6R)-5,6-bis[[tert-butyl(dimethyl)silyl]oxy]heptane-1,3-diol.
What is the SMILES notation for (3S,5R,6R)-5,6-bis[[tert-butyl(dimethyl)silyl]oxy]heptane-1,3-diol?
The canonical SMILES for (3S,5R,6R)-5,6-bis[[tert-butyl(dimethyl)silyl]oxy]heptane-1,3-diol is C[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H](C[C@@H](O)CCO)O[Si](C)(C)C(C)(C)C.
What is the InChIKey of (3S,5R,6R)-5,6-bis[[tert-butyl(dimethyl)silyl]oxy]heptane-1,3-diol?
The InChIKey is QAVXYPQZNUBYDM-IXDOHACOSA-N. The full InChI is InChI=1S/C19H44O4Si2/c1-15(22-24(8,9)18(2,3)4)17(14-16(21)12-13-20)23-25(10,11)19(5,6)7/h15-17,20-21H,12-14H2,1-11H3/t15-,16+,17-/m1/s1.
What are the key properties of (3S,5R,6R)-5,6-bis[[tert-butyl(dimethyl)silyl]oxy]heptane-1,3-diol?
(3S,5R,6R)-5,6-bis[[tert-butyl(dimethyl)silyl]oxy]heptane-1,3-diol has a molecular weight of 392.73 g/mol, XLogP of 4.92, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,5R,6R)-5,6-bis[[tert-butyl(dimethyl)silyl]oxy]heptane-1,3-diol is sourced from PubChem (CID 139249867), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).