(2S)-2-[(2R,5R,6R)-5-methyl-5-triethylsilyloxy-6-[2-tri(propan-2-yl)silyloxyethyl]oxan-2-yl]but-3-en-2-ol

C27H56O4Si2 — CID 135025621

IUPAC(2S)-2-[(2R,5R,6R)-5-methyl-5-triethylsilyloxy-6-[2-tri(propan-2-yl)silyloxyethyl]oxan-2-yl]but-3-en-2-ol
SMILESC=C[C@](C)(O)[C@H]1CC[C@@](C)(O[Si](CC)(CC)CC)[C@@H](CCO[Si](C(C)C)(C(C)C)C(C)C)O1
InChIInChI=1S/C27H56O4Si2/c1-13-26(11,28)24-17-19-27(12,31-32(14-2,15-3)16-4)25(30-24)18-20-29-33(21(5)6,22(7)8)23(9)10/h13,21-25,28H,1,14-20H2,2-12H3/t24-,25-,26+,27-/m1/s1
InChIKeyBNNPCTNQMVAUQU-JVYGEBFASA-N
MW500.91 g/mol
LogP7.83
Rot. Bonds14

About (2S)-2-[(2R,5R,6R)-5-methyl-5-triethylsilyloxy-6-[2-tri(propan-2-yl)silyloxyethyl]oxan-2-yl]but-3-en-2-ol

(2S)-2-[(2R,5R,6R)-5-methyl-5-triethylsilyloxy-6-[2-tri(propan-2-yl)silyloxyethyl]oxan-2-yl]but-3-en-2-ol (PubChem CID 135025621) has the molecular formula C27H56O4Si2 and a molecular weight of 500.91 g/mol. Its IUPAC name is (2S)-2-[(2R,5R,6R)-5-methyl-5-triethylsilyloxy-6-[2-tri(propan-2-yl)silyloxyethyl]oxan-2-yl]but-3-en-2-ol.

Molecular Properties

Compound Name(2S)-2-[(2R,5R,6R)-5-methyl-5-triethylsilyloxy-6-[2-tri(propan-2-yl)silyloxyethyl]oxan-2-yl]but-3-en-2-ol
PubChem CID135025621
Molecular FormulaC27H56O4Si2
Molecular Weight500.91 g/mol
Exact Mass500.37
IUPAC Name(2S)-2-[(2R,5R,6R)-5-methyl-5-triethylsilyloxy-6-[2-tri(propan-2-yl)silyloxyethyl]oxan-2-yl]but-3-en-2-ol
SMILESC=C[C@](C)(O)[C@H]1CC[C@@](C)(O[Si](CC)(CC)CC)[C@@H](CCO[Si](C(C)C)(C(C)C)C(C)C)O1
InChIInChI=1S/C27H56O4Si2/c1-13-26(11,28)24-17-19-27(12,31-32(14-2,15-3)16-4)25(30-24)18-20-29-33(21(5)6,22(7)8)23(9)10/h13,21-25,28H,1,14-20H2,2-12H3/t24-,25-,26+,27-/m1/s1
InChIKeyBNNPCTNQMVAUQU-JVYGEBFASA-N
XLogP7.83
TPSA47.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds14
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500500.91
LogP ≤ 57.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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 (2S)-2-[(2R,5R,6R)-5-methyl-5-triethylsilyloxy-6-[2-tri(propan-2-yl)silyloxyethyl]oxan-2-yl]but-3-en-2-ol?
The IUPAC name of (2S)-2-[(2R,5R,6R)-5-methyl-5-triethylsilyloxy-6-[2-tri(propan-2-yl)silyloxyethyl]oxan-2-yl]but-3-en-2-ol (CID 135025621) is (2S)-2-[(2R,5R,6R)-5-methyl-5-triethylsilyloxy-6-[2-tri(propan-2-yl)silyloxyethyl]oxan-2-yl]but-3-en-2-ol.
What is the SMILES notation for (2S)-2-[(2R,5R,6R)-5-methyl-5-triethylsilyloxy-6-[2-tri(propan-2-yl)silyloxyethyl]oxan-2-yl]but-3-en-2-ol?
The canonical SMILES for (2S)-2-[(2R,5R,6R)-5-methyl-5-triethylsilyloxy-6-[2-tri(propan-2-yl)silyloxyethyl]oxan-2-yl]but-3-en-2-ol is C=C[C@](C)(O)[C@H]1CC[C@@](C)(O[Si](CC)(CC)CC)[C@@H](CCO[Si](C(C)C)(C(C)C)C(C)C)O1.
What is the InChIKey of (2S)-2-[(2R,5R,6R)-5-methyl-5-triethylsilyloxy-6-[2-tri(propan-2-yl)silyloxyethyl]oxan-2-yl]but-3-en-2-ol?
The InChIKey is BNNPCTNQMVAUQU-JVYGEBFASA-N. The full InChI is InChI=1S/C27H56O4Si2/c1-13-26(11,28)24-17-19-27(12,31-32(14-2,15-3)16-4)25(30-24)18-20-29-33(21(5)6,22(7)8)23(9)10/h13,21-25,28H,1,14-20H2,2-12H3/t24-,25-,26+,27-/m1/s1.
What are the key properties of (2S)-2-[(2R,5R,6R)-5-methyl-5-triethylsilyloxy-6-[2-tri(propan-2-yl)silyloxyethyl]oxan-2-yl]but-3-en-2-ol?
(2S)-2-[(2R,5R,6R)-5-methyl-5-triethylsilyloxy-6-[2-tri(propan-2-yl)silyloxyethyl]oxan-2-yl]but-3-en-2-ol has a molecular weight of 500.91 g/mol, XLogP of 7.83, 14 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(2R,5R,6R)-5-methyl-5-triethylsilyloxy-6-[2-tri(propan-2-yl)silyloxyethyl]oxan-2-yl]but-3-en-2-ol is sourced from PubChem (CID 135025621), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).