4-[2-(4-hydroxy-8a-methyl-2,5-dimethylidene-3,4,4a,8-tetrahydro-1H-naphthalen-1-yl)ethyl]-2H-furan-5-one

C19H24O3 — CID 162823526

IUPAC4-[2-(4-hydroxy-8a-methyl-2,5-dimethylidene-3,4,4a,8-tetrahydro-1H-naphthalen-1-yl)ethyl]-2H-furan-5-one
SMILESC=C1CC(O)C2C(=C)C=CCC2(C)C1CCC1=CCOC1=O
InChIInChI=1S/C19H24O3/c1-12-5-4-9-19(3)15(13(2)11-16(20)17(12)19)7-6-14-8-10-22-18(14)21/h4-5,8,15-17,20H,1-2,6-7,9-11H2,3H3
InChIKeyFYKPJEAJLMQUNZ-UHFFFAOYSA-N
MW300.40 g/mol
LogP3.33
Rot. Bonds3

About 4-[2-(4-hydroxy-8a-methyl-2,5-dimethylidene-3,4,4a,8-tetrahydro-1H-naphthalen-1-yl)ethyl]-2H-furan-5-one

4-[2-(4-hydroxy-8a-methyl-2,5-dimethylidene-3,4,4a,8-tetrahydro-1H-naphthalen-1-yl)ethyl]-2H-furan-5-one (PubChem CID 162823526) has the molecular formula C19H24O3 and a molecular weight of 300.40 g/mol. Its IUPAC name is 4-[2-(4-hydroxy-8a-methyl-2,5-dimethylidene-3,4,4a,8-tetrahydro-1H-naphthalen-1-yl)ethyl]-2H-furan-5-one.

Molecular Properties

Compound Name4-[2-(4-hydroxy-8a-methyl-2,5-dimethylidene-3,4,4a,8-tetrahydro-1H-naphthalen-1-yl)ethyl]-2H-furan-5-one
PubChem CID162823526
Molecular FormulaC19H24O3
Molecular Weight300.40 g/mol
Exact Mass300.17
IUPAC Name4-[2-(4-hydroxy-8a-methyl-2,5-dimethylidene-3,4,4a,8-tetrahydro-1H-naphthalen-1-yl)ethyl]-2H-furan-5-one
SMILESC=C1CC(O)C2C(=C)C=CCC2(C)C1CCC1=CCOC1=O
InChIInChI=1S/C19H24O3/c1-12-5-4-9-19(3)15(13(2)11-16(20)17(12)19)7-6-14-8-10-22-18(14)21/h4-5,8,15-17,20H,1-2,6-7,9-11H2,3H3
InChIKeyFYKPJEAJLMQUNZ-UHFFFAOYSA-N
XLogP3.33
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.40
LogP ≤ 53.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[2-(4-hydroxy-8a-methyl-2,5-dimethylidene-3,4,4a,8-tetrahydro-1H-naphthalen-1-yl)ethyl]-2H-furan-5-one?
The IUPAC name of 4-[2-(4-hydroxy-8a-methyl-2,5-dimethylidene-3,4,4a,8-tetrahydro-1H-naphthalen-1-yl)ethyl]-2H-furan-5-one (CID 162823526) is 4-[2-(4-hydroxy-8a-methyl-2,5-dimethylidene-3,4,4a,8-tetrahydro-1H-naphthalen-1-yl)ethyl]-2H-furan-5-one.
What is the SMILES notation for 4-[2-(4-hydroxy-8a-methyl-2,5-dimethylidene-3,4,4a,8-tetrahydro-1H-naphthalen-1-yl)ethyl]-2H-furan-5-one?
The canonical SMILES for 4-[2-(4-hydroxy-8a-methyl-2,5-dimethylidene-3,4,4a,8-tetrahydro-1H-naphthalen-1-yl)ethyl]-2H-furan-5-one is C=C1CC(O)C2C(=C)C=CCC2(C)C1CCC1=CCOC1=O.
What is the InChIKey of 4-[2-(4-hydroxy-8a-methyl-2,5-dimethylidene-3,4,4a,8-tetrahydro-1H-naphthalen-1-yl)ethyl]-2H-furan-5-one?
The InChIKey is FYKPJEAJLMQUNZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H24O3/c1-12-5-4-9-19(3)15(13(2)11-16(20)17(12)19)7-6-14-8-10-22-18(14)21/h4-5,8,15-17,20H,1-2,6-7,9-11H2,3H3.
What are the key properties of 4-[2-(4-hydroxy-8a-methyl-2,5-dimethylidene-3,4,4a,8-tetrahydro-1H-naphthalen-1-yl)ethyl]-2H-furan-5-one?
4-[2-(4-hydroxy-8a-methyl-2,5-dimethylidene-3,4,4a,8-tetrahydro-1H-naphthalen-1-yl)ethyl]-2H-furan-5-one has a molecular weight of 300.40 g/mol, XLogP of 3.33, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(4-hydroxy-8a-methyl-2,5-dimethylidene-3,4,4a,8-tetrahydro-1H-naphthalen-1-yl)ethyl]-2H-furan-5-one is sourced from PubChem (CID 162823526), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).