[(2S)-1-[(2R,5R)-5-[(1R)-1-[tert-butyl(dimethyl)silyl]oxy-3-methylbut-2-enyl]oxolan-2-yl]-4-methylpent-4-en-2-yl] prop-2-enoate

C24H42O4Si — CID 52951901

IUPAC[(2S)-1-[(2R,5R)-5-[(1R)-1-[tert-butyl(dimethyl)silyl]oxy-3-methylbut-2-enyl]oxolan-2-yl]-4-methylpent-4-en-2-yl] prop-2-enoate
SMILESC=CC(=O)O[C@@H](CC(=C)C)C[C@H]1CC[C@H]([C@@H](C=C(C)C)O[Si](C)(C)C(C)(C)C)O1
InChIInChI=1S/C24H42O4Si/c1-11-23(25)27-20(14-17(2)3)16-19-12-13-21(26-19)22(15-18(4)5)28-29(9,10)24(6,7)8/h11,15,19-22H,1-2,12-14,16H2,3-10H3/t19-,20+,21-,22-/m1/s1
InChIKeyACPCJVCYVNTYCV-CIAFKFPVSA-N
MW422.68 g/mol
LogP6.34
Rot. Bonds10

About [(2S)-1-[(2R,5R)-5-[(1R)-1-[tert-butyl(dimethyl)silyl]oxy-3-methylbut-2-enyl]oxolan-2-yl]-4-methylpent-4-en-2-yl] prop-2-enoate

[(2S)-1-[(2R,5R)-5-[(1R)-1-[tert-butyl(dimethyl)silyl]oxy-3-methylbut-2-enyl]oxolan-2-yl]-4-methylpent-4-en-2-yl] prop-2-enoate (PubChem CID 52951901) has the molecular formula C24H42O4Si and a molecular weight of 422.68 g/mol. Its IUPAC name is [(2S)-1-[(2R,5R)-5-[(1R)-1-[tert-butyl(dimethyl)silyl]oxy-3-methylbut-2-enyl]oxolan-2-yl]-4-methylpent-4-en-2-yl] prop-2-enoate.

Molecular Properties

Compound Name[(2S)-1-[(2R,5R)-5-[(1R)-1-[tert-butyl(dimethyl)silyl]oxy-3-methylbut-2-enyl]oxolan-2-yl]-4-methylpent-4-en-2-yl] prop-2-enoate
PubChem CID52951901
Molecular FormulaC24H42O4Si
Molecular Weight422.68 g/mol
Exact Mass422.29
IUPAC Name[(2S)-1-[(2R,5R)-5-[(1R)-1-[tert-butyl(dimethyl)silyl]oxy-3-methylbut-2-enyl]oxolan-2-yl]-4-methylpent-4-en-2-yl] prop-2-enoate
SMILESC=CC(=O)O[C@@H](CC(=C)C)C[C@H]1CC[C@H]([C@@H](C=C(C)C)O[Si](C)(C)C(C)(C)C)O1
InChIInChI=1S/C24H42O4Si/c1-11-23(25)27-20(14-17(2)3)16-19-12-13-21(26-19)22(15-18(4)5)28-29(9,10)24(6,7)8/h11,15,19-22H,1-2,12-14,16H2,3-10H3/t19-,20+,21-,22-/m1/s1
InChIKeyACPCJVCYVNTYCV-CIAFKFPVSA-N
XLogP6.34
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500422.68
LogP ≤ 56.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [(2S)-1-[(2R,5R)-5-[(1R)-1-[tert-butyl(dimethyl)silyl]oxy-3-methylbut-2-enyl]oxolan-2-yl]-4-methylpent-4-en-2-yl] prop-2-enoate?
The IUPAC name of [(2S)-1-[(2R,5R)-5-[(1R)-1-[tert-butyl(dimethyl)silyl]oxy-3-methylbut-2-enyl]oxolan-2-yl]-4-methylpent-4-en-2-yl] prop-2-enoate (CID 52951901) is [(2S)-1-[(2R,5R)-5-[(1R)-1-[tert-butyl(dimethyl)silyl]oxy-3-methylbut-2-enyl]oxolan-2-yl]-4-methylpent-4-en-2-yl] prop-2-enoate.
What is the SMILES notation for [(2S)-1-[(2R,5R)-5-[(1R)-1-[tert-butyl(dimethyl)silyl]oxy-3-methylbut-2-enyl]oxolan-2-yl]-4-methylpent-4-en-2-yl] prop-2-enoate?
The canonical SMILES for [(2S)-1-[(2R,5R)-5-[(1R)-1-[tert-butyl(dimethyl)silyl]oxy-3-methylbut-2-enyl]oxolan-2-yl]-4-methylpent-4-en-2-yl] prop-2-enoate is C=CC(=O)O[C@@H](CC(=C)C)C[C@H]1CC[C@H]([C@@H](C=C(C)C)O[Si](C)(C)C(C)(C)C)O1.
What is the InChIKey of [(2S)-1-[(2R,5R)-5-[(1R)-1-[tert-butyl(dimethyl)silyl]oxy-3-methylbut-2-enyl]oxolan-2-yl]-4-methylpent-4-en-2-yl] prop-2-enoate?
The InChIKey is ACPCJVCYVNTYCV-CIAFKFPVSA-N. The full InChI is InChI=1S/C24H42O4Si/c1-11-23(25)27-20(14-17(2)3)16-19-12-13-21(26-19)22(15-18(4)5)28-29(9,10)24(6,7)8/h11,15,19-22H,1-2,12-14,16H2,3-10H3/t19-,20+,21-,22-/m1/s1.
What are the key properties of [(2S)-1-[(2R,5R)-5-[(1R)-1-[tert-butyl(dimethyl)silyl]oxy-3-methylbut-2-enyl]oxolan-2-yl]-4-methylpent-4-en-2-yl] prop-2-enoate?
[(2S)-1-[(2R,5R)-5-[(1R)-1-[tert-butyl(dimethyl)silyl]oxy-3-methylbut-2-enyl]oxolan-2-yl]-4-methylpent-4-en-2-yl] prop-2-enoate has a molecular weight of 422.68 g/mol, XLogP of 6.34, 10 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-[(2R,5R)-5-[(1R)-1-[tert-butyl(dimethyl)silyl]oxy-3-methylbut-2-enyl]oxolan-2-yl]-4-methylpent-4-en-2-yl] prop-2-enoate is sourced from PubChem (CID 52951901), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).