5-butan-2-yl-3-[cyclopropyl(phenyl)methyl]-4-hydroxy-5-(3-phenylpropyl)furan-2-one

C27H32O3 — CID 54687934

IUPAC5-butan-2-yl-3-[cyclopropyl(phenyl)methyl]-4-hydroxy-5-(3-phenylpropyl)furan-2-one
SMILESCCC(C)C1(CCCc2ccccc2)OC(=O)C(C(c2ccccc2)C2CC2)=C1O
InChIInChI=1S/C27H32O3/c1-3-19(2)27(18-10-13-20-11-6-4-7-12-20)25(28)24(26(29)30-27)23(22-16-17-22)21-14-8-5-9-15-21/h4-9,11-12,14-15,19,22-23,28H,3,10,13,16-18H2,1-2H3
InChIKeyJZSXNBNAWHQEBB-UHFFFAOYSA-N
MW404.55 g/mol
LogP6.36
Rot. Bonds9

About 5-butan-2-yl-3-[cyclopropyl(phenyl)methyl]-4-hydroxy-5-(3-phenylpropyl)furan-2-one

5-butan-2-yl-3-[cyclopropyl(phenyl)methyl]-4-hydroxy-5-(3-phenylpropyl)furan-2-one (PubChem CID 54687934) has the molecular formula C27H32O3 and a molecular weight of 404.55 g/mol. Its IUPAC name is 5-butan-2-yl-3-[cyclopropyl(phenyl)methyl]-4-hydroxy-5-(3-phenylpropyl)furan-2-one.

Molecular Properties

Compound Name5-butan-2-yl-3-[cyclopropyl(phenyl)methyl]-4-hydroxy-5-(3-phenylpropyl)furan-2-one
PubChem CID54687934
Molecular FormulaC27H32O3
Molecular Weight404.55 g/mol
Exact Mass404.24
IUPAC Name5-butan-2-yl-3-[cyclopropyl(phenyl)methyl]-4-hydroxy-5-(3-phenylpropyl)furan-2-one
SMILESCCC(C)C1(CCCc2ccccc2)OC(=O)C(C(c2ccccc2)C2CC2)=C1O
InChIInChI=1S/C27H32O3/c1-3-19(2)27(18-10-13-20-11-6-4-7-12-20)25(28)24(26(29)30-27)23(22-16-17-22)21-14-8-5-9-15-21/h4-9,11-12,14-15,19,22-23,28H,3,10,13,16-18H2,1-2H3
InChIKeyJZSXNBNAWHQEBB-UHFFFAOYSA-N
XLogP6.36
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500404.55
LogP ≤ 56.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 5-butan-2-yl-3-[cyclopropyl(phenyl)methyl]-4-hydroxy-5-(3-phenylpropyl)furan-2-one?
The IUPAC name of 5-butan-2-yl-3-[cyclopropyl(phenyl)methyl]-4-hydroxy-5-(3-phenylpropyl)furan-2-one (CID 54687934) is 5-butan-2-yl-3-[cyclopropyl(phenyl)methyl]-4-hydroxy-5-(3-phenylpropyl)furan-2-one.
What is the SMILES notation for 5-butan-2-yl-3-[cyclopropyl(phenyl)methyl]-4-hydroxy-5-(3-phenylpropyl)furan-2-one?
The canonical SMILES for 5-butan-2-yl-3-[cyclopropyl(phenyl)methyl]-4-hydroxy-5-(3-phenylpropyl)furan-2-one is CCC(C)C1(CCCc2ccccc2)OC(=O)C(C(c2ccccc2)C2CC2)=C1O.
What is the InChIKey of 5-butan-2-yl-3-[cyclopropyl(phenyl)methyl]-4-hydroxy-5-(3-phenylpropyl)furan-2-one?
The InChIKey is JZSXNBNAWHQEBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H32O3/c1-3-19(2)27(18-10-13-20-11-6-4-7-12-20)25(28)24(26(29)30-27)23(22-16-17-22)21-14-8-5-9-15-21/h4-9,11-12,14-15,19,22-23,28H,3,10,13,16-18H2,1-2H3.
What are the key properties of 5-butan-2-yl-3-[cyclopropyl(phenyl)methyl]-4-hydroxy-5-(3-phenylpropyl)furan-2-one?
5-butan-2-yl-3-[cyclopropyl(phenyl)methyl]-4-hydroxy-5-(3-phenylpropyl)furan-2-one has a molecular weight of 404.55 g/mol, XLogP of 6.36, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-butan-2-yl-3-[cyclopropyl(phenyl)methyl]-4-hydroxy-5-(3-phenylpropyl)furan-2-one is sourced from PubChem (CID 54687934), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).