(2S,3R,5S,6R)-8-methyl-3,5-bis[tri(propan-2-yl)silyloxymethyl]-4-oxabicyclo[5.1.0]octane-2,6-diol

C28H58O5Si2 — CID 134882675

IUPAC(2S,3R,5S,6R)-8-methyl-3,5-bis[tri(propan-2-yl)silyloxymethyl]-4-oxabicyclo[5.1.0]octane-2,6-diol
SMILESCC1C2C1[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]2O
InChIInChI=1S/C28H58O5Si2/c1-16(2)34(17(3)4,18(5)6)31-14-23-27(29)25-22(13)26(25)28(30)24(33-23)15-32-35(19(7)8,20(9)10)21(11)12/h16-30H,14-15H2,1-13H3/t22?,23-,24+,25?,26?,27-,28+
InChIKeyUHNHOWQYPYKERE-LHZJJFKGSA-N
MW530.94 g/mol
LogP6.74
Rot. Bonds12

About (2S,3R,5S,6R)-8-methyl-3,5-bis[tri(propan-2-yl)silyloxymethyl]-4-oxabicyclo[5.1.0]octane-2,6-diol

(2S,3R,5S,6R)-8-methyl-3,5-bis[tri(propan-2-yl)silyloxymethyl]-4-oxabicyclo[5.1.0]octane-2,6-diol (PubChem CID 134882675) has the molecular formula C28H58O5Si2 and a molecular weight of 530.94 g/mol. Its IUPAC name is (2S,3R,5S,6R)-8-methyl-3,5-bis[tri(propan-2-yl)silyloxymethyl]-4-oxabicyclo[5.1.0]octane-2,6-diol.

Molecular Properties

Compound Name(2S,3R,5S,6R)-8-methyl-3,5-bis[tri(propan-2-yl)silyloxymethyl]-4-oxabicyclo[5.1.0]octane-2,6-diol
PubChem CID134882675
Molecular FormulaC28H58O5Si2
Molecular Weight530.94 g/mol
Exact Mass530.38
IUPAC Name(2S,3R,5S,6R)-8-methyl-3,5-bis[tri(propan-2-yl)silyloxymethyl]-4-oxabicyclo[5.1.0]octane-2,6-diol
SMILESCC1C2C1[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]2O
InChIInChI=1S/C28H58O5Si2/c1-16(2)34(17(3)4,18(5)6)31-14-23-27(29)25-22(13)26(25)28(30)24(33-23)15-32-35(19(7)8,20(9)10)21(11)12/h16-30H,14-15H2,1-13H3/t22?,23-,24+,25?,26?,27-,28+
InChIKeyUHNHOWQYPYKERE-LHZJJFKGSA-N
XLogP6.74
TPSA68.15 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500530.94
LogP ≤ 56.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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 (2S,3R,5S,6R)-8-methyl-3,5-bis[tri(propan-2-yl)silyloxymethyl]-4-oxabicyclo[5.1.0]octane-2,6-diol?
The IUPAC name of (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) is (2S,3R,5S,6R)-8-methyl-3,5-bis[tri(propan-2-yl)silyloxymethyl]-4-oxabicyclo[5.1.0]octane-2,6-diol.
What is the SMILES notation for (2S,3R,5S,6R)-8-methyl-3,5-bis[tri(propan-2-yl)silyloxymethyl]-4-oxabicyclo[5.1.0]octane-2,6-diol?
The canonical SMILES for (2S,3R,5S,6R)-8-methyl-3,5-bis[tri(propan-2-yl)silyloxymethyl]-4-oxabicyclo[5.1.0]octane-2,6-diol is CC1C2C1[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]2O.
What is the InChIKey of (2S,3R,5S,6R)-8-methyl-3,5-bis[tri(propan-2-yl)silyloxymethyl]-4-oxabicyclo[5.1.0]octane-2,6-diol?
The InChIKey is UHNHOWQYPYKERE-LHZJJFKGSA-N. The full InChI is InChI=1S/C28H58O5Si2/c1-16(2)34(17(3)4,18(5)6)31-14-23-27(29)25-22(13)26(25)28(30)24(33-23)15-32-35(19(7)8,20(9)10)21(11)12/h16-30H,14-15H2,1-13H3/t22?,23-,24+,25?,26?,27-,28+.
What are the key properties of (2S,3R,5S,6R)-8-methyl-3,5-bis[tri(propan-2-yl)silyloxymethyl]-4-oxabicyclo[5.1.0]octane-2,6-diol?
(2S,3R,5S,6R)-8-methyl-3,5-bis[tri(propan-2-yl)silyloxymethyl]-4-oxabicyclo[5.1.0]octane-2,6-diol has a molecular weight of 530.94 g/mol, XLogP of 6.74, 12 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R,5S,6R)-8-methyl-3,5-bis[tri(propan-2-yl)silyloxymethyl]-4-oxabicyclo[5.1.0]octane-2,6-diol is sourced from PubChem (CID 134882675), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).