3-[cyclopropyl(phenyl)methyl]-4-hydroxy-9-(methoxymethyl)-5,6,7,8,9,9a-hexahydro-4aH-cyclohepta[b]pyran-2-one

C22H28O4 — CID 54691152

IUPAC3-[cyclopropyl(phenyl)methyl]-4-hydroxy-9-(methoxymethyl)-5,6,7,8,9,9a-hexahydro-4aH-cyclohepta[b]pyran-2-one
SMILESCOCC1CCCCC2C(O)=C(C(c3ccccc3)C3CC3)C(=O)OC12
InChIInChI=1S/C22H28O4/c1-25-13-16-9-5-6-10-17-20(23)19(22(24)26-21(16)17)18(15-11-12-15)14-7-3-2-4-8-14/h2-4,7-8,15-18,21,23H,5-6,9-13H2,1H3
InChIKeyQLZKPWKGOOJVBC-UHFFFAOYSA-N
MW356.46 g/mol
LogP4.37
Rot. Bonds5

About 3-[cyclopropyl(phenyl)methyl]-4-hydroxy-9-(methoxymethyl)-5,6,7,8,9,9a-hexahydro-4aH-cyclohepta[b]pyran-2-one

3-[cyclopropyl(phenyl)methyl]-4-hydroxy-9-(methoxymethyl)-5,6,7,8,9,9a-hexahydro-4aH-cyclohepta[b]pyran-2-one (PubChem CID 54691152) has the molecular formula C22H28O4 and a molecular weight of 356.46 g/mol. Its IUPAC name is 3-[cyclopropyl(phenyl)methyl]-4-hydroxy-9-(methoxymethyl)-5,6,7,8,9,9a-hexahydro-4aH-cyclohepta[b]pyran-2-one.

Molecular Properties

Compound Name3-[cyclopropyl(phenyl)methyl]-4-hydroxy-9-(methoxymethyl)-5,6,7,8,9,9a-hexahydro-4aH-cyclohepta[b]pyran-2-one
PubChem CID54691152
Molecular FormulaC22H28O4
Molecular Weight356.46 g/mol
Exact Mass356.20
IUPAC Name3-[cyclopropyl(phenyl)methyl]-4-hydroxy-9-(methoxymethyl)-5,6,7,8,9,9a-hexahydro-4aH-cyclohepta[b]pyran-2-one
SMILESCOCC1CCCCC2C(O)=C(C(c3ccccc3)C3CC3)C(=O)OC12
InChIInChI=1S/C22H28O4/c1-25-13-16-9-5-6-10-17-20(23)19(22(24)26-21(16)17)18(15-11-12-15)14-7-3-2-4-8-14/h2-4,7-8,15-18,21,23H,5-6,9-13H2,1H3
InChIKeyQLZKPWKGOOJVBC-UHFFFAOYSA-N
XLogP4.37
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.46
LogP ≤ 54.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[cyclopropyl(phenyl)methyl]-4-hydroxy-9-(methoxymethyl)-5,6,7,8,9,9a-hexahydro-4aH-cyclohepta[b]pyran-2-one?
The IUPAC name of 3-[cyclopropyl(phenyl)methyl]-4-hydroxy-9-(methoxymethyl)-5,6,7,8,9,9a-hexahydro-4aH-cyclohepta[b]pyran-2-one (CID 54691152) is 3-[cyclopropyl(phenyl)methyl]-4-hydroxy-9-(methoxymethyl)-5,6,7,8,9,9a-hexahydro-4aH-cyclohepta[b]pyran-2-one.
What is the SMILES notation for 3-[cyclopropyl(phenyl)methyl]-4-hydroxy-9-(methoxymethyl)-5,6,7,8,9,9a-hexahydro-4aH-cyclohepta[b]pyran-2-one?
The canonical SMILES for 3-[cyclopropyl(phenyl)methyl]-4-hydroxy-9-(methoxymethyl)-5,6,7,8,9,9a-hexahydro-4aH-cyclohepta[b]pyran-2-one is COCC1CCCCC2C(O)=C(C(c3ccccc3)C3CC3)C(=O)OC12.
What is the InChIKey of 3-[cyclopropyl(phenyl)methyl]-4-hydroxy-9-(methoxymethyl)-5,6,7,8,9,9a-hexahydro-4aH-cyclohepta[b]pyran-2-one?
The InChIKey is QLZKPWKGOOJVBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28O4/c1-25-13-16-9-5-6-10-17-20(23)19(22(24)26-21(16)17)18(15-11-12-15)14-7-3-2-4-8-14/h2-4,7-8,15-18,21,23H,5-6,9-13H2,1H3.
What are the key properties of 3-[cyclopropyl(phenyl)methyl]-4-hydroxy-9-(methoxymethyl)-5,6,7,8,9,9a-hexahydro-4aH-cyclohepta[b]pyran-2-one?
3-[cyclopropyl(phenyl)methyl]-4-hydroxy-9-(methoxymethyl)-5,6,7,8,9,9a-hexahydro-4aH-cyclohepta[b]pyran-2-one has a molecular weight of 356.46 g/mol, XLogP of 4.37, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[cyclopropyl(phenyl)methyl]-4-hydroxy-9-(methoxymethyl)-5,6,7,8,9,9a-hexahydro-4aH-cyclohepta[b]pyran-2-one is sourced from PubChem (CID 54691152), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).