3-[cyclopropyl(phenyl)methyl]-6-[2-(furan-3-yl)-2-hydroxyethyl]-4-hydroxypyran-2-one

C21H20O5 — CID 54720627

IUPAC3-[cyclopropyl(phenyl)methyl]-6-[2-(furan-3-yl)-2-hydroxyethyl]-4-hydroxypyran-2-one
SMILESO=c1oc(CC(O)c2ccoc2)cc(O)c1C(c1ccccc1)C1CC1
InChIInChI=1S/C21H20O5/c22-17(15-8-9-25-12-15)10-16-11-18(23)20(21(24)26-16)19(14-6-7-14)13-4-2-1-3-5-13/h1-5,8-9,11-12,14,17,19,22-23H,6-7,10H2
InChIKeyZYPVWRGEQDVWNZ-UHFFFAOYSA-N
MW352.39 g/mol
LogP3.76
Rot. Bonds6

About 3-[cyclopropyl(phenyl)methyl]-6-[2-(furan-3-yl)-2-hydroxyethyl]-4-hydroxypyran-2-one

3-[cyclopropyl(phenyl)methyl]-6-[2-(furan-3-yl)-2-hydroxyethyl]-4-hydroxypyran-2-one (PubChem CID 54720627) has the molecular formula C21H20O5 and a molecular weight of 352.39 g/mol. Its IUPAC name is 3-[cyclopropyl(phenyl)methyl]-6-[2-(furan-3-yl)-2-hydroxyethyl]-4-hydroxypyran-2-one.

Molecular Properties

Compound Name3-[cyclopropyl(phenyl)methyl]-6-[2-(furan-3-yl)-2-hydroxyethyl]-4-hydroxypyran-2-one
PubChem CID54720627
Molecular FormulaC21H20O5
Molecular Weight352.39 g/mol
Exact Mass352.13
IUPAC Name3-[cyclopropyl(phenyl)methyl]-6-[2-(furan-3-yl)-2-hydroxyethyl]-4-hydroxypyran-2-one
SMILESO=c1oc(CC(O)c2ccoc2)cc(O)c1C(c1ccccc1)C1CC1
InChIInChI=1S/C21H20O5/c22-17(15-8-9-25-12-15)10-16-11-18(23)20(21(24)26-16)19(14-6-7-14)13-4-2-1-3-5-13/h1-5,8-9,11-12,14,17,19,22-23H,6-7,10H2
InChIKeyZYPVWRGEQDVWNZ-UHFFFAOYSA-N
XLogP3.76
TPSA83.81 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.39
LogP ≤ 53.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[cyclopropyl(phenyl)methyl]-6-[2-(furan-3-yl)-2-hydroxyethyl]-4-hydroxypyran-2-one?
The IUPAC name of 3-[cyclopropyl(phenyl)methyl]-6-[2-(furan-3-yl)-2-hydroxyethyl]-4-hydroxypyran-2-one (CID 54720627) is 3-[cyclopropyl(phenyl)methyl]-6-[2-(furan-3-yl)-2-hydroxyethyl]-4-hydroxypyran-2-one.
What is the SMILES notation for 3-[cyclopropyl(phenyl)methyl]-6-[2-(furan-3-yl)-2-hydroxyethyl]-4-hydroxypyran-2-one?
The canonical SMILES for 3-[cyclopropyl(phenyl)methyl]-6-[2-(furan-3-yl)-2-hydroxyethyl]-4-hydroxypyran-2-one is O=c1oc(CC(O)c2ccoc2)cc(O)c1C(c1ccccc1)C1CC1.
What is the InChIKey of 3-[cyclopropyl(phenyl)methyl]-6-[2-(furan-3-yl)-2-hydroxyethyl]-4-hydroxypyran-2-one?
The InChIKey is ZYPVWRGEQDVWNZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20O5/c22-17(15-8-9-25-12-15)10-16-11-18(23)20(21(24)26-16)19(14-6-7-14)13-4-2-1-3-5-13/h1-5,8-9,11-12,14,17,19,22-23H,6-7,10H2.
What are the key properties of 3-[cyclopropyl(phenyl)methyl]-6-[2-(furan-3-yl)-2-hydroxyethyl]-4-hydroxypyran-2-one?
3-[cyclopropyl(phenyl)methyl]-6-[2-(furan-3-yl)-2-hydroxyethyl]-4-hydroxypyran-2-one has a molecular weight of 352.39 g/mol, XLogP of 3.76, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[cyclopropyl(phenyl)methyl]-6-[2-(furan-3-yl)-2-hydroxyethyl]-4-hydroxypyran-2-one is sourced from PubChem (CID 54720627), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).