4-hydroxy-3-[1-(3-methylphenyl)ethyl]-4a,5,6,7,8,8a-hexahydrochromen-2-one

C18H22O3 — CID 59928666

IUPAC4-hydroxy-3-[1-(3-methylphenyl)ethyl]-4a,5,6,7,8,8a-hexahydrochromen-2-one
SMILESCc1cccc(C(C)C2=C(O)C3CCCCC3OC2=O)c1
InChIInChI=1S/C18H22O3/c1-11-6-5-7-13(10-11)12(2)16-17(19)14-8-3-4-9-15(14)21-18(16)20/h5-7,10,12,14-15,19H,3-4,8-9H2,1-2H3
InChIKeyYTYNUPVKOZPPBI-UHFFFAOYSA-N
MW286.37 g/mol
LogP4.03
Rot. Bonds2

About 4-hydroxy-3-[1-(3-methylphenyl)ethyl]-4a,5,6,7,8,8a-hexahydrochromen-2-one

4-hydroxy-3-[1-(3-methylphenyl)ethyl]-4a,5,6,7,8,8a-hexahydrochromen-2-one (PubChem CID 59928666) has the molecular formula C18H22O3 and a molecular weight of 286.37 g/mol. Its IUPAC name is 4-hydroxy-3-[1-(3-methylphenyl)ethyl]-4a,5,6,7,8,8a-hexahydrochromen-2-one.

Molecular Properties

Compound Name4-hydroxy-3-[1-(3-methylphenyl)ethyl]-4a,5,6,7,8,8a-hexahydrochromen-2-one
PubChem CID59928666
Molecular FormulaC18H22O3
Molecular Weight286.37 g/mol
Exact Mass286.16
IUPAC Name4-hydroxy-3-[1-(3-methylphenyl)ethyl]-4a,5,6,7,8,8a-hexahydrochromen-2-one
SMILESCc1cccc(C(C)C2=C(O)C3CCCCC3OC2=O)c1
InChIInChI=1S/C18H22O3/c1-11-6-5-7-13(10-11)12(2)16-17(19)14-8-3-4-9-15(14)21-18(16)20/h5-7,10,12,14-15,19H,3-4,8-9H2,1-2H3
InChIKeyYTYNUPVKOZPPBI-UHFFFAOYSA-N
XLogP4.03
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.37
LogP ≤ 54.03
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-(3-methylphenyl)ethyl]-4a,5,6,7,8,8a-hexahydrochromen-2-one?
The IUPAC name of 4-hydroxy-3-[1-(3-methylphenyl)ethyl]-4a,5,6,7,8,8a-hexahydrochromen-2-one (CID 59928666) is 4-hydroxy-3-[1-(3-methylphenyl)ethyl]-4a,5,6,7,8,8a-hexahydrochromen-2-one.
What is the SMILES notation for 4-hydroxy-3-[1-(3-methylphenyl)ethyl]-4a,5,6,7,8,8a-hexahydrochromen-2-one?
The canonical SMILES for 4-hydroxy-3-[1-(3-methylphenyl)ethyl]-4a,5,6,7,8,8a-hexahydrochromen-2-one is Cc1cccc(C(C)C2=C(O)C3CCCCC3OC2=O)c1.
What is the InChIKey of 4-hydroxy-3-[1-(3-methylphenyl)ethyl]-4a,5,6,7,8,8a-hexahydrochromen-2-one?
The InChIKey is YTYNUPVKOZPPBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22O3/c1-11-6-5-7-13(10-11)12(2)16-17(19)14-8-3-4-9-15(14)21-18(16)20/h5-7,10,12,14-15,19H,3-4,8-9H2,1-2H3.
What are the key properties of 4-hydroxy-3-[1-(3-methylphenyl)ethyl]-4a,5,6,7,8,8a-hexahydrochromen-2-one?
4-hydroxy-3-[1-(3-methylphenyl)ethyl]-4a,5,6,7,8,8a-hexahydrochromen-2-one has a molecular weight of 286.37 g/mol, XLogP of 4.03, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-hydroxy-3-[1-(3-methylphenyl)ethyl]-4a,5,6,7,8,8a-hexahydrochromen-2-one is sourced from PubChem (CID 59928666), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).