(2S,3R,4S,5S)-3-[tert-butyl(dimethyl)silyl]oxy-4-methoxy-5-methyl-2-[(Z)-non-1-enyl]oxan-3-ol

C22H44O4Si — CID 151467020

IUPAC(2S,3R,4S,5S)-3-[tert-butyl(dimethyl)silyl]oxy-4-methoxy-5-methyl-2-[(Z)-non-1-enyl]oxan-3-ol
SMILESCCCCCCC/C=C\[C@@H]1OC[C@H](C)[C@H](OC)[C@@]1(O)O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C22H44O4Si/c1-9-10-11-12-13-14-15-16-19-22(23,20(24-6)18(2)17-25-19)26-27(7,8)21(3,4)5/h15-16,18-20,23H,9-14,17H2,1-8H3/b16-15-/t18-,19-,20-,22-/m0/s1
InChIKeyPJRCCAGYASSZOM-SBDDDAIOSA-N
MW400.68 g/mol
LogP5.66
Rot. Bonds10

About (2S,3R,4S,5S)-3-[tert-butyl(dimethyl)silyl]oxy-4-methoxy-5-methyl-2-[(Z)-non-1-enyl]oxan-3-ol

(2S,3R,4S,5S)-3-[tert-butyl(dimethyl)silyl]oxy-4-methoxy-5-methyl-2-[(Z)-non-1-enyl]oxan-3-ol (PubChem CID 151467020) has the molecular formula C22H44O4Si and a molecular weight of 400.68 g/mol. Its IUPAC name is (2S,3R,4S,5S)-3-[tert-butyl(dimethyl)silyl]oxy-4-methoxy-5-methyl-2-[(Z)-non-1-enyl]oxan-3-ol.

Molecular Properties

Compound Name(2S,3R,4S,5S)-3-[tert-butyl(dimethyl)silyl]oxy-4-methoxy-5-methyl-2-[(Z)-non-1-enyl]oxan-3-ol
PubChem CID151467020
Molecular FormulaC22H44O4Si
Molecular Weight400.68 g/mol
Exact Mass400.30
IUPAC Name(2S,3R,4S,5S)-3-[tert-butyl(dimethyl)silyl]oxy-4-methoxy-5-methyl-2-[(Z)-non-1-enyl]oxan-3-ol
SMILESCCCCCCC/C=C\[C@@H]1OC[C@H](C)[C@H](OC)[C@@]1(O)O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C22H44O4Si/c1-9-10-11-12-13-14-15-16-19-22(23,20(24-6)18(2)17-25-19)26-27(7,8)21(3,4)5/h15-16,18-20,23H,9-14,17H2,1-8H3/b16-15-/t18-,19-,20-,22-/m0/s1
InChIKeyPJRCCAGYASSZOM-SBDDDAIOSA-N
XLogP5.66
TPSA47.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500400.68
LogP ≤ 55.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2S,3R,4S,5S)-3-[tert-butyl(dimethyl)silyl]oxy-4-methoxy-5-methyl-2-[(Z)-non-1-enyl]oxan-3-ol?
The IUPAC name of (2S,3R,4S,5S)-3-[tert-butyl(dimethyl)silyl]oxy-4-methoxy-5-methyl-2-[(Z)-non-1-enyl]oxan-3-ol (CID 151467020) is (2S,3R,4S,5S)-3-[tert-butyl(dimethyl)silyl]oxy-4-methoxy-5-methyl-2-[(Z)-non-1-enyl]oxan-3-ol.
What is the SMILES notation for (2S,3R,4S,5S)-3-[tert-butyl(dimethyl)silyl]oxy-4-methoxy-5-methyl-2-[(Z)-non-1-enyl]oxan-3-ol?
The canonical SMILES for (2S,3R,4S,5S)-3-[tert-butyl(dimethyl)silyl]oxy-4-methoxy-5-methyl-2-[(Z)-non-1-enyl]oxan-3-ol is CCCCCCC/C=C\[C@@H]1OC[C@H](C)[C@H](OC)[C@@]1(O)O[Si](C)(C)C(C)(C)C.
What is the InChIKey of (2S,3R,4S,5S)-3-[tert-butyl(dimethyl)silyl]oxy-4-methoxy-5-methyl-2-[(Z)-non-1-enyl]oxan-3-ol?
The InChIKey is PJRCCAGYASSZOM-SBDDDAIOSA-N. The full InChI is InChI=1S/C22H44O4Si/c1-9-10-11-12-13-14-15-16-19-22(23,20(24-6)18(2)17-25-19)26-27(7,8)21(3,4)5/h15-16,18-20,23H,9-14,17H2,1-8H3/b16-15-/t18-,19-,20-,22-/m0/s1.
What are the key properties of (2S,3R,4S,5S)-3-[tert-butyl(dimethyl)silyl]oxy-4-methoxy-5-methyl-2-[(Z)-non-1-enyl]oxan-3-ol?
(2S,3R,4S,5S)-3-[tert-butyl(dimethyl)silyl]oxy-4-methoxy-5-methyl-2-[(Z)-non-1-enyl]oxan-3-ol has a molecular weight of 400.68 g/mol, XLogP of 5.66, 10 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R,4S,5S)-3-[tert-butyl(dimethyl)silyl]oxy-4-methoxy-5-methyl-2-[(Z)-non-1-enyl]oxan-3-ol is sourced from PubChem (CID 151467020), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).