5-O-tert-butyl 3-O-methyl (2R,5R)-5-butyl-2-hex-1-ynyl-2H-furan-3,5-dicarboxylate

C21H32O5 — CID 135002101

IUPAC5-O-tert-butyl 3-O-methyl (2R,5R)-5-butyl-2-hex-1-ynyl-2H-furan-3,5-dicarboxylate
SMILESCCCCC#C[C@H]1O[C@@](CCCC)(C(=O)OC(C)(C)C)C=C1C(=O)OC
InChIInChI=1S/C21H32O5/c1-7-9-11-12-13-17-16(18(22)24-6)15-21(25-17,14-10-8-2)19(23)26-20(3,4)5/h15,17H,7-11,14H2,1-6H3/t17-,21-/m1/s1
InChIKeyUGWOHYFPNUJKOT-DYESRHJHSA-N
MW364.48 g/mol
LogP3.95
Rot. Bonds7

About 5-O-tert-butyl 3-O-methyl (2R,5R)-5-butyl-2-hex-1-ynyl-2H-furan-3,5-dicarboxylate

5-O-tert-butyl 3-O-methyl (2R,5R)-5-butyl-2-hex-1-ynyl-2H-furan-3,5-dicarboxylate (PubChem CID 135002101) has the molecular formula C21H32O5 and a molecular weight of 364.48 g/mol. Its IUPAC name is 5-O-tert-butyl 3-O-methyl (2R,5R)-5-butyl-2-hex-1-ynyl-2H-furan-3,5-dicarboxylate.

Molecular Properties

Compound Name5-O-tert-butyl 3-O-methyl (2R,5R)-5-butyl-2-hex-1-ynyl-2H-furan-3,5-dicarboxylate
PubChem CID135002101
Molecular FormulaC21H32O5
Molecular Weight364.48 g/mol
Exact Mass364.22
IUPAC Name5-O-tert-butyl 3-O-methyl (2R,5R)-5-butyl-2-hex-1-ynyl-2H-furan-3,5-dicarboxylate
SMILESCCCCC#C[C@H]1O[C@@](CCCC)(C(=O)OC(C)(C)C)C=C1C(=O)OC
InChIInChI=1S/C21H32O5/c1-7-9-11-12-13-17-16(18(22)24-6)15-21(25-17,14-10-8-2)19(23)26-20(3,4)5/h15,17H,7-11,14H2,1-6H3/t17-,21-/m1/s1
InChIKeyUGWOHYFPNUJKOT-DYESRHJHSA-N
XLogP3.95
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.48
LogP ≤ 53.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze 5-O-tert-butyl 3-O-methyl (2R,5R)-5-butyl-2-hex-1-ynyl-2H-furan-3,5-dicarboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4,5,6-Tri-O-acetyl hygrophorone A12
CID 11235980
4,5,6-Tri-O-acetyl hygrophorone B14
CID 11271282
5-O-tert-butyl 3-O-methyl (2R,5R)-5-ethyl-2-hex-1-ynyl-2H-furan-3,5-dicarboxylate
CID 102036964
[5-Acetyloxy-5-(1-acetyloxytridecyl)-4-oxocyclopent-2-en-1-yl] acetate
CID 72763024
[5-Acetyloxy-5-(1-acetyloxypentadecyl)-4-oxocyclopent-2-en-1-yl] acetate
CID 72777956
[(1S,5S)-5-acetyloxy-5-[(1S)-1-acetyloxypentadecyl]-4-oxocyclopent-2-en-1-yl] acetate
CID 163036091
[(1R,5S)-5-acetyloxy-5-[(1S)-1-acetyloxytridecyl]-4-oxocyclopent-2-en-1-yl] acetate
CID 163084736

Frequently Asked Questions

What is the IUPAC name of 5-O-tert-butyl 3-O-methyl (2R,5R)-5-butyl-2-hex-1-ynyl-2H-furan-3,5-dicarboxylate?
The IUPAC name of 5-O-tert-butyl 3-O-methyl (2R,5R)-5-butyl-2-hex-1-ynyl-2H-furan-3,5-dicarboxylate (CID 135002101) is 5-O-tert-butyl 3-O-methyl (2R,5R)-5-butyl-2-hex-1-ynyl-2H-furan-3,5-dicarboxylate.
What is the SMILES notation for 5-O-tert-butyl 3-O-methyl (2R,5R)-5-butyl-2-hex-1-ynyl-2H-furan-3,5-dicarboxylate?
The canonical SMILES for 5-O-tert-butyl 3-O-methyl (2R,5R)-5-butyl-2-hex-1-ynyl-2H-furan-3,5-dicarboxylate is CCCCC#C[C@H]1O[C@@](CCCC)(C(=O)OC(C)(C)C)C=C1C(=O)OC.
What is the InChIKey of 5-O-tert-butyl 3-O-methyl (2R,5R)-5-butyl-2-hex-1-ynyl-2H-furan-3,5-dicarboxylate?
The InChIKey is UGWOHYFPNUJKOT-DYESRHJHSA-N. The full InChI is InChI=1S/C21H32O5/c1-7-9-11-12-13-17-16(18(22)24-6)15-21(25-17,14-10-8-2)19(23)26-20(3,4)5/h15,17H,7-11,14H2,1-6H3/t17-,21-/m1/s1.
What are the key properties of 5-O-tert-butyl 3-O-methyl (2R,5R)-5-butyl-2-hex-1-ynyl-2H-furan-3,5-dicarboxylate?
5-O-tert-butyl 3-O-methyl (2R,5R)-5-butyl-2-hex-1-ynyl-2H-furan-3,5-dicarboxylate has a molecular weight of 364.48 g/mol, XLogP of 3.95, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-O-tert-butyl 3-O-methyl (2R,5R)-5-butyl-2-hex-1-ynyl-2H-furan-3,5-dicarboxylate is sourced from PubChem (CID 135002101), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).