(3S)-3-[(2S,3S,5R,6R)-3,5-bis[[tert-butyl(dimethyl)silyl]oxy]-6-[[tert-butyl(dimethyl)silyl]oxymethyl]oxan-2-yl]butan-1-ol

C28H62O5Si3 — CID 140857085

IUPAC(3S)-3-[(2S,3S,5R,6R)-3,5-bis[[tert-butyl(dimethyl)silyl]oxy]-6-[[tert-butyl(dimethyl)silyl]oxymethyl]oxan-2-yl]butan-1-ol
SMILESC[C@@H](CCO)[C@@H]1O[C@H](CO[Si](C)(C)C(C)(C)C)[C@H](O[Si](C)(C)C(C)(C)C)C[C@@H]1O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C28H62O5Si3/c1-21(17-18-29)25-23(33-36(15,16)28(8,9)10)19-22(32-35(13,14)27(5,6)7)24(31-25)20-30-34(11,12)26(2,3)4/h21-25,29H,17-20H2,1-16H3/t21-,22+,23-,24+,25-/m0/s1
InChIKeyLBYIBYDABSYNRP-KKGFQHLNSA-N
MW563.06 g/mol
LogP7.97
Rot. Bonds10

About (3S)-3-[(2S,3S,5R,6R)-3,5-bis[[tert-butyl(dimethyl)silyl]oxy]-6-[[tert-butyl(dimethyl)silyl]oxymethyl]oxan-2-yl]butan-1-ol

(3S)-3-[(2S,3S,5R,6R)-3,5-bis[[tert-butyl(dimethyl)silyl]oxy]-6-[[tert-butyl(dimethyl)silyl]oxymethyl]oxan-2-yl]butan-1-ol (PubChem CID 140857085) has the molecular formula C28H62O5Si3 and a molecular weight of 563.06 g/mol. Its IUPAC name is (3S)-3-[(2S,3S,5R,6R)-3,5-bis[[tert-butyl(dimethyl)silyl]oxy]-6-[[tert-butyl(dimethyl)silyl]oxymethyl]oxan-2-yl]butan-1-ol.

Molecular Properties

Compound Name(3S)-3-[(2S,3S,5R,6R)-3,5-bis[[tert-butyl(dimethyl)silyl]oxy]-6-[[tert-butyl(dimethyl)silyl]oxymethyl]oxan-2-yl]butan-1-ol
PubChem CID140857085
Molecular FormulaC28H62O5Si3
Molecular Weight563.06 g/mol
Exact Mass562.39
IUPAC Name(3S)-3-[(2S,3S,5R,6R)-3,5-bis[[tert-butyl(dimethyl)silyl]oxy]-6-[[tert-butyl(dimethyl)silyl]oxymethyl]oxan-2-yl]butan-1-ol
SMILESC[C@@H](CCO)[C@@H]1O[C@H](CO[Si](C)(C)C(C)(C)C)[C@H](O[Si](C)(C)C(C)(C)C)C[C@@H]1O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C28H62O5Si3/c1-21(17-18-29)25-23(33-36(15,16)28(8,9)10)19-22(32-35(13,14)27(5,6)7)24(31-25)20-30-34(11,12)26(2,3)4/h21-25,29H,17-20H2,1-16H3/t21-,22+,23-,24+,25-/m0/s1
InChIKeyLBYIBYDABSYNRP-KKGFQHLNSA-N
XLogP7.97
TPSA57.15 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500563.06
LogP ≤ 57.97
H-Bond Donors ≤ 51
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 (3S)-3-[(2S,3S,5R,6R)-3,5-bis[[tert-butyl(dimethyl)silyl]oxy]-6-[[tert-butyl(dimethyl)silyl]oxymethyl]oxan-2-yl]butan-1-ol?
The IUPAC name of (3S)-3-[(2S,3S,5R,6R)-3,5-bis[[tert-butyl(dimethyl)silyl]oxy]-6-[[tert-butyl(dimethyl)silyl]oxymethyl]oxan-2-yl]butan-1-ol (CID 140857085) is (3S)-3-[(2S,3S,5R,6R)-3,5-bis[[tert-butyl(dimethyl)silyl]oxy]-6-[[tert-butyl(dimethyl)silyl]oxymethyl]oxan-2-yl]butan-1-ol.
What is the SMILES notation for (3S)-3-[(2S,3S,5R,6R)-3,5-bis[[tert-butyl(dimethyl)silyl]oxy]-6-[[tert-butyl(dimethyl)silyl]oxymethyl]oxan-2-yl]butan-1-ol?
The canonical SMILES for (3S)-3-[(2S,3S,5R,6R)-3,5-bis[[tert-butyl(dimethyl)silyl]oxy]-6-[[tert-butyl(dimethyl)silyl]oxymethyl]oxan-2-yl]butan-1-ol is C[C@@H](CCO)[C@@H]1O[C@H](CO[Si](C)(C)C(C)(C)C)[C@H](O[Si](C)(C)C(C)(C)C)C[C@@H]1O[Si](C)(C)C(C)(C)C.
What is the InChIKey of (3S)-3-[(2S,3S,5R,6R)-3,5-bis[[tert-butyl(dimethyl)silyl]oxy]-6-[[tert-butyl(dimethyl)silyl]oxymethyl]oxan-2-yl]butan-1-ol?
The InChIKey is LBYIBYDABSYNRP-KKGFQHLNSA-N. The full InChI is InChI=1S/C28H62O5Si3/c1-21(17-18-29)25-23(33-36(15,16)28(8,9)10)19-22(32-35(13,14)27(5,6)7)24(31-25)20-30-34(11,12)26(2,3)4/h21-25,29H,17-20H2,1-16H3/t21-,22+,23-,24+,25-/m0/s1.
What are the key properties of (3S)-3-[(2S,3S,5R,6R)-3,5-bis[[tert-butyl(dimethyl)silyl]oxy]-6-[[tert-butyl(dimethyl)silyl]oxymethyl]oxan-2-yl]butan-1-ol?
(3S)-3-[(2S,3S,5R,6R)-3,5-bis[[tert-butyl(dimethyl)silyl]oxy]-6-[[tert-butyl(dimethyl)silyl]oxymethyl]oxan-2-yl]butan-1-ol has a molecular weight of 563.06 g/mol, XLogP of 7.97, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-[(2S,3S,5R,6R)-3,5-bis[[tert-butyl(dimethyl)silyl]oxy]-6-[[tert-butyl(dimethyl)silyl]oxymethyl]oxan-2-yl]butan-1-ol is sourced from PubChem (CID 140857085), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).