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

C19H28O5 — CID 102036964

IUPAC5-O-tert-butyl 3-O-methyl (2R,5R)-5-ethyl-2-hex-1-ynyl-2H-furan-3,5-dicarboxylate
SMILESCCCCC#C[C@H]1O[C@@](CC)(C(=O)OC(C)(C)C)C=C1C(=O)OC
InChIInChI=1S/C19H28O5/c1-7-9-10-11-12-15-14(16(20)22-6)13-19(8-2,23-15)17(21)24-18(3,4)5/h13,15H,7-10H2,1-6H3/t15-,19-/m1/s1
InChIKeyCOXHZSYGAFBZDR-DNVCBOLYSA-N
MW336.43 g/mol
LogP3.17
Rot. Bonds5

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

5-O-tert-butyl 3-O-methyl (2R,5R)-5-ethyl-2-hex-1-ynyl-2H-furan-3,5-dicarboxylate (PubChem CID 102036964) has the molecular formula C19H28O5 and a molecular weight of 336.43 g/mol. Its IUPAC name is 5-O-tert-butyl 3-O-methyl (2R,5R)-5-ethyl-2-hex-1-ynyl-2H-furan-3,5-dicarboxylate.

Molecular Properties

Compound Name5-O-tert-butyl 3-O-methyl (2R,5R)-5-ethyl-2-hex-1-ynyl-2H-furan-3,5-dicarboxylate
PubChem CID102036964
Molecular FormulaC19H28O5
Molecular Weight336.43 g/mol
Exact Mass336.19
IUPAC Name5-O-tert-butyl 3-O-methyl (2R,5R)-5-ethyl-2-hex-1-ynyl-2H-furan-3,5-dicarboxylate
SMILESCCCCC#C[C@H]1O[C@@](CC)(C(=O)OC(C)(C)C)C=C1C(=O)OC
InChIInChI=1S/C19H28O5/c1-7-9-10-11-12-15-14(16(20)22-6)13-19(8-2,23-15)17(21)24-18(3,4)5/h13,15H,7-10H2,1-6H3/t15-,19-/m1/s1
InChIKeyCOXHZSYGAFBZDR-DNVCBOLYSA-N
XLogP3.17
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.43
LogP ≤ 53.17
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-ethyl-2-hex-1-ynyl-2H-furan-3,5-dicarboxylate with MolForge

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Launch Full Analysis

Related Compounds

[(1S,2R)-2-[(2-methylpropan-2-yl)oxy]-5-oxocyclopent-3-en-1-yl] acetate
CID 53235650
5-O-tert-butyl 3-O-methyl (2R,5R)-5-butyl-2-hex-1-ynyl-2H-furan-3,5-dicarboxylate
CID 135002101
[(1S,5R)-5-acetyloxy-5-(methoxymethyl)-4-oxocyclopent-2-en-1-yl] acetate
CID 23255408
[5-[(E)-hex-2-enoyl]oxy-4-oxocyclopent-2-en-1-yl] (E)-hex-2-enoate
CID 17924330
[5-[(E)-oct-3-enoyl]oxy-4-oxocyclopent-2-en-1-yl] (E)-oct-3-enoate
CID 17924338
(5-Hex-2-enoyloxy-4-oxocyclopent-2-en-1-yl) hex-2-enoate
CID 69861308
(5-Oct-3-enoyloxy-4-oxocyclopent-2-en-1-yl) oct-3-enoate
CID 69861754
trimethyl (Z,3R)-3-(2-methylidenepentoxy)but-1-ene-1,2,3-tricarboxylate
CID 89135086
Diethyl 3,6-Dihydro-2H-pyran-2,5-dicarboxylate
CID 145927243
diethyl 2,4-dimethyl-2H-furan-5,5-dicarboxylate
CID 163379847
[(1S,5R)-5-acetyloxy-5-(ethoxymethyl)-4-oxocyclopent-2-en-1-yl] acetate
CID 14566504
(4S,5S)-4,5-Bis(acetyloxy)-5-[(acetyloxy)methyl]-2-cyclopenten-1-one
CID 14845372

Frequently Asked Questions

What is the IUPAC name of 5-O-tert-butyl 3-O-methyl (2R,5R)-5-ethyl-2-hex-1-ynyl-2H-furan-3,5-dicarboxylate?
The IUPAC name of 5-O-tert-butyl 3-O-methyl (2R,5R)-5-ethyl-2-hex-1-ynyl-2H-furan-3,5-dicarboxylate (CID 102036964) is 5-O-tert-butyl 3-O-methyl (2R,5R)-5-ethyl-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-ethyl-2-hex-1-ynyl-2H-furan-3,5-dicarboxylate?
The canonical SMILES for 5-O-tert-butyl 3-O-methyl (2R,5R)-5-ethyl-2-hex-1-ynyl-2H-furan-3,5-dicarboxylate is CCCCC#C[C@H]1O[C@@](CC)(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-ethyl-2-hex-1-ynyl-2H-furan-3,5-dicarboxylate?
The InChIKey is COXHZSYGAFBZDR-DNVCBOLYSA-N. The full InChI is InChI=1S/C19H28O5/c1-7-9-10-11-12-15-14(16(20)22-6)13-19(8-2,23-15)17(21)24-18(3,4)5/h13,15H,7-10H2,1-6H3/t15-,19-/m1/s1.
What are the key properties of 5-O-tert-butyl 3-O-methyl (2R,5R)-5-ethyl-2-hex-1-ynyl-2H-furan-3,5-dicarboxylate?
5-O-tert-butyl 3-O-methyl (2R,5R)-5-ethyl-2-hex-1-ynyl-2H-furan-3,5-dicarboxylate has a molecular weight of 336.43 g/mol, XLogP of 3.17, 5 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-ethyl-2-hex-1-ynyl-2H-furan-3,5-dicarboxylate is sourced from PubChem (CID 102036964), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).