(1S,2R,3S)-3,6-bis[[tert-butyl(dimethyl)silyl]oxy]-2-methyl-4-methylidene-1-phenylhexan-1-ol

C26H48O3Si2 — CID 134930493

IUPAC(1S,2R,3S)-3,6-bis[[tert-butyl(dimethyl)silyl]oxy]-2-methyl-4-methylidene-1-phenylhexan-1-ol
SMILESC=C(CCO[Si](C)(C)C(C)(C)C)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](C)[C@H](O)c1ccccc1
InChIInChI=1S/C26H48O3Si2/c1-20(18-19-28-30(9,10)25(3,4)5)24(29-31(11,12)26(6,7)8)21(2)23(27)22-16-14-13-15-17-22/h13-17,21,23-24,27H,1,18-19H2,2-12H3/t21-,23+,24-/m1/s1
InChIKeyKEUOLCRSKJCMAK-YFNKSVMNSA-N
MW464.84 g/mol
LogP7.71
Rot. Bonds10

About (1S,2R,3S)-3,6-bis[[tert-butyl(dimethyl)silyl]oxy]-2-methyl-4-methylidene-1-phenylhexan-1-ol

(1S,2R,3S)-3,6-bis[[tert-butyl(dimethyl)silyl]oxy]-2-methyl-4-methylidene-1-phenylhexan-1-ol (PubChem CID 134930493) has the molecular formula C26H48O3Si2 and a molecular weight of 464.84 g/mol. Its IUPAC name is (1S,2R,3S)-3,6-bis[[tert-butyl(dimethyl)silyl]oxy]-2-methyl-4-methylidene-1-phenylhexan-1-ol.

Molecular Properties

Compound Name(1S,2R,3S)-3,6-bis[[tert-butyl(dimethyl)silyl]oxy]-2-methyl-4-methylidene-1-phenylhexan-1-ol
PubChem CID134930493
Molecular FormulaC26H48O3Si2
Molecular Weight464.84 g/mol
Exact Mass464.31
IUPAC Name(1S,2R,3S)-3,6-bis[[tert-butyl(dimethyl)silyl]oxy]-2-methyl-4-methylidene-1-phenylhexan-1-ol
SMILESC=C(CCO[Si](C)(C)C(C)(C)C)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](C)[C@H](O)c1ccccc1
InChIInChI=1S/C26H48O3Si2/c1-20(18-19-28-30(9,10)25(3,4)5)24(29-31(11,12)26(6,7)8)21(2)23(27)22-16-14-13-15-17-22/h13-17,21,23-24,27H,1,18-19H2,2-12H3/t21-,23+,24-/m1/s1
InChIKeyKEUOLCRSKJCMAK-YFNKSVMNSA-N
XLogP7.71
TPSA38.69 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500464.84
LogP ≤ 57.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (1S,2R,3S)-3,6-bis[[tert-butyl(dimethyl)silyl]oxy]-2-methyl-4-methylidene-1-phenylhexan-1-ol?
The IUPAC name of (1S,2R,3S)-3,6-bis[[tert-butyl(dimethyl)silyl]oxy]-2-methyl-4-methylidene-1-phenylhexan-1-ol (CID 134930493) is (1S,2R,3S)-3,6-bis[[tert-butyl(dimethyl)silyl]oxy]-2-methyl-4-methylidene-1-phenylhexan-1-ol.
What is the SMILES notation for (1S,2R,3S)-3,6-bis[[tert-butyl(dimethyl)silyl]oxy]-2-methyl-4-methylidene-1-phenylhexan-1-ol?
The canonical SMILES for (1S,2R,3S)-3,6-bis[[tert-butyl(dimethyl)silyl]oxy]-2-methyl-4-methylidene-1-phenylhexan-1-ol is C=C(CCO[Si](C)(C)C(C)(C)C)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](C)[C@H](O)c1ccccc1.
What is the InChIKey of (1S,2R,3S)-3,6-bis[[tert-butyl(dimethyl)silyl]oxy]-2-methyl-4-methylidene-1-phenylhexan-1-ol?
The InChIKey is KEUOLCRSKJCMAK-YFNKSVMNSA-N. The full InChI is InChI=1S/C26H48O3Si2/c1-20(18-19-28-30(9,10)25(3,4)5)24(29-31(11,12)26(6,7)8)21(2)23(27)22-16-14-13-15-17-22/h13-17,21,23-24,27H,1,18-19H2,2-12H3/t21-,23+,24-/m1/s1.
What are the key properties of (1S,2R,3S)-3,6-bis[[tert-butyl(dimethyl)silyl]oxy]-2-methyl-4-methylidene-1-phenylhexan-1-ol?
(1S,2R,3S)-3,6-bis[[tert-butyl(dimethyl)silyl]oxy]-2-methyl-4-methylidene-1-phenylhexan-1-ol has a molecular weight of 464.84 g/mol, XLogP of 7.71, 10 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2R,3S)-3,6-bis[[tert-butyl(dimethyl)silyl]oxy]-2-methyl-4-methylidene-1-phenylhexan-1-ol is sourced from PubChem (CID 134930493), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).