4-hydroxy-3-(1-phenylpropyl)-4a,5,6,7,8,8a-hexahydrochromen-2-one

C18H22O3 — CID 54691089

IUPAC4-hydroxy-3-(1-phenylpropyl)-4a,5,6,7,8,8a-hexahydrochromen-2-one
SMILESCCC(C1=C(O)C2CCCCC2OC1=O)c1ccccc1
InChIInChI=1S/C18H22O3/c1-2-13(12-8-4-3-5-9-12)16-17(19)14-10-6-7-11-15(14)21-18(16)20/h3-5,8-9,13-15,19H,2,6-7,10-11H2,1H3
InChIKeyVDENXXGFNPBDRP-UHFFFAOYSA-N
MW286.37 g/mol
LogP4.11
Rot. Bonds3

About 4-hydroxy-3-(1-phenylpropyl)-4a,5,6,7,8,8a-hexahydrochromen-2-one

4-hydroxy-3-(1-phenylpropyl)-4a,5,6,7,8,8a-hexahydrochromen-2-one (PubChem CID 54691089) has the molecular formula C18H22O3 and a molecular weight of 286.37 g/mol. Its IUPAC name is 4-hydroxy-3-(1-phenylpropyl)-4a,5,6,7,8,8a-hexahydrochromen-2-one.

Molecular Properties

Compound Name4-hydroxy-3-(1-phenylpropyl)-4a,5,6,7,8,8a-hexahydrochromen-2-one
PubChem CID54691089
Molecular FormulaC18H22O3
Molecular Weight286.37 g/mol
Exact Mass286.16
IUPAC Name4-hydroxy-3-(1-phenylpropyl)-4a,5,6,7,8,8a-hexahydrochromen-2-one
SMILESCCC(C1=C(O)C2CCCCC2OC1=O)c1ccccc1
InChIInChI=1S/C18H22O3/c1-2-13(12-8-4-3-5-9-12)16-17(19)14-10-6-7-11-15(14)21-18(16)20/h3-5,8-9,13-15,19H,2,6-7,10-11H2,1H3
InChIKeyVDENXXGFNPBDRP-UHFFFAOYSA-N
XLogP4.11
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.37
LogP ≤ 54.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-hydroxy-3-(1-phenylpropyl)-4a,5,6,7,8,8a-hexahydrochromen-2-one?
The IUPAC name of 4-hydroxy-3-(1-phenylpropyl)-4a,5,6,7,8,8a-hexahydrochromen-2-one (CID 54691089) is 4-hydroxy-3-(1-phenylpropyl)-4a,5,6,7,8,8a-hexahydrochromen-2-one.
What is the SMILES notation for 4-hydroxy-3-(1-phenylpropyl)-4a,5,6,7,8,8a-hexahydrochromen-2-one?
The canonical SMILES for 4-hydroxy-3-(1-phenylpropyl)-4a,5,6,7,8,8a-hexahydrochromen-2-one is CCC(C1=C(O)C2CCCCC2OC1=O)c1ccccc1.
What is the InChIKey of 4-hydroxy-3-(1-phenylpropyl)-4a,5,6,7,8,8a-hexahydrochromen-2-one?
The InChIKey is VDENXXGFNPBDRP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22O3/c1-2-13(12-8-4-3-5-9-12)16-17(19)14-10-6-7-11-15(14)21-18(16)20/h3-5,8-9,13-15,19H,2,6-7,10-11H2,1H3.
What are the key properties of 4-hydroxy-3-(1-phenylpropyl)-4a,5,6,7,8,8a-hexahydrochromen-2-one?
4-hydroxy-3-(1-phenylpropyl)-4a,5,6,7,8,8a-hexahydrochromen-2-one has a molecular weight of 286.37 g/mol, XLogP of 4.11, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-hydroxy-3-(1-phenylpropyl)-4a,5,6,7,8,8a-hexahydrochromen-2-one is sourced from PubChem (CID 54691089), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).