methyl (2S,5R)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-undec-2-enyl-2H-furan-5-carboxylate

C24H44O4Si — CID 135029962

IUPACmethyl (2S,5R)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-undec-2-enyl-2H-furan-5-carboxylate
SMILESCCCCCCCCC=CC[C@]1(C(=O)OC)C=C[C@@H](CO[Si](C)(C)C(C)(C)C)O1
InChIInChI=1S/C24H44O4Si/c1-8-9-10-11-12-13-14-15-16-18-24(22(25)26-5)19-17-21(28-24)20-27-29(6,7)23(2,3)4/h15-17,19,21H,8-14,18,20H2,1-7H3/t21-,24+/m0/s1
InChIKeyCRKVQEIFWHKTDC-XUZZJYLKSA-N
MW424.70 g/mol
LogP6.57
Rot. Bonds13

About methyl (2S,5R)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-undec-2-enyl-2H-furan-5-carboxylate

methyl (2S,5R)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-undec-2-enyl-2H-furan-5-carboxylate (PubChem CID 135029962) has the molecular formula C24H44O4Si and a molecular weight of 424.70 g/mol. Its IUPAC name is methyl (2S,5R)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-undec-2-enyl-2H-furan-5-carboxylate.

Molecular Properties

Compound Namemethyl (2S,5R)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-undec-2-enyl-2H-furan-5-carboxylate
PubChem CID135029962
Molecular FormulaC24H44O4Si
Molecular Weight424.70 g/mol
Exact Mass424.30
IUPAC Namemethyl (2S,5R)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-undec-2-enyl-2H-furan-5-carboxylate
SMILESCCCCCCCCC=CC[C@]1(C(=O)OC)C=C[C@@H](CO[Si](C)(C)C(C)(C)C)O1
InChIInChI=1S/C24H44O4Si/c1-8-9-10-11-12-13-14-15-16-18-24(22(25)26-5)19-17-21(28-24)20-27-29(6,7)23(2,3)4/h15-17,19,21H,8-14,18,20H2,1-7H3/t21-,24+/m0/s1
InChIKeyCRKVQEIFWHKTDC-XUZZJYLKSA-N
XLogP6.57
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds13
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500424.70
LogP ≤ 56.57
H-Bond Donors ≤ 50
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': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

methyl (2S,5R)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-prop-2-enyl-2H-furan-5-carboxylate
CID 135029959
3-[Butyl(dimethyl)silyl]oxy-5-[3-[tert-butyl(dimethyl)silyl]oxyoct-1-enyl]-5-methyloxolan-2-one
CID 70588717
methyl (2R,3S)-2-[1-[tert-butyl(dimethyl)silyl]oxyethenyl]-3-[(E)-hept-1-enyl]oxirane-2-carboxylate
CID 11256754
(4S,15R,16E)-15-[tert-butyl(dimethyl)silyl]oxy-4-methyl-3,19-dioxabicyclo[16.1.0]nonadec-16-en-2-one
CID 21769627
ethyl 2-[(1R,4S)-4-[tri(propan-2-yl)silyloxymethyl]cyclopent-2-en-1-yl]oxyacetate
CID 102025367

Frequently Asked Questions

What is the IUPAC name of methyl (2S,5R)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-undec-2-enyl-2H-furan-5-carboxylate?
The IUPAC name of methyl (2S,5R)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-undec-2-enyl-2H-furan-5-carboxylate (CID 135029962) is methyl (2S,5R)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-undec-2-enyl-2H-furan-5-carboxylate.
What is the SMILES notation for methyl (2S,5R)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-undec-2-enyl-2H-furan-5-carboxylate?
The canonical SMILES for methyl (2S,5R)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-undec-2-enyl-2H-furan-5-carboxylate is CCCCCCCCC=CC[C@]1(C(=O)OC)C=C[C@@H](CO[Si](C)(C)C(C)(C)C)O1.
What is the InChIKey of methyl (2S,5R)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-undec-2-enyl-2H-furan-5-carboxylate?
The InChIKey is CRKVQEIFWHKTDC-XUZZJYLKSA-N. The full InChI is InChI=1S/C24H44O4Si/c1-8-9-10-11-12-13-14-15-16-18-24(22(25)26-5)19-17-21(28-24)20-27-29(6,7)23(2,3)4/h15-17,19,21H,8-14,18,20H2,1-7H3/t21-,24+/m0/s1.
What are the key properties of methyl (2S,5R)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-undec-2-enyl-2H-furan-5-carboxylate?
methyl (2S,5R)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-undec-2-enyl-2H-furan-5-carboxylate has a molecular weight of 424.70 g/mol, XLogP of 6.57, 13 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S,5R)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-undec-2-enyl-2H-furan-5-carboxylate is sourced from PubChem (CID 135029962), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).