2-[(1,2,4a-trimethyl-5-methylidene-3,4,6,7,8,8a-hexahydro-2H-naphthalen-1-yl)methyl]-6-ethoxy-3-hydroxy-4-methylidenecyclohexa-2,5-dien-1-one

C24H34O3 — CID 157421661

IUPAC2-[(1,2,4a-trimethyl-5-methylidene-3,4,6,7,8,8a-hexahydro-2H-naphthalen-1-yl)methyl]-6-ethoxy-3-hydroxy-4-methylidenecyclohexa-2,5-dien-1-one
SMILESC=C1C=C(OCC)C(=O)C(CC2(C)C(C)CCC3(C)C(=C)CCCC32)=C1O
InChIInChI=1S/C24H34O3/c1-7-27-19-13-15(2)21(25)18(22(19)26)14-24(6)17(4)11-12-23(5)16(3)9-8-10-20(23)24/h13,17,20,25H,2-3,7-12,14H2,1,4-6H3
InChIKeyNBVBUUOLYJRABT-UHFFFAOYSA-N
MW370.53 g/mol
LogP6.05
Rot. Bonds4

About 2-[(1,2,4a-trimethyl-5-methylidene-3,4,6,7,8,8a-hexahydro-2H-naphthalen-1-yl)methyl]-6-ethoxy-3-hydroxy-4-methylidenecyclohexa-2,5-dien-1-one

2-[(1,2,4a-trimethyl-5-methylidene-3,4,6,7,8,8a-hexahydro-2H-naphthalen-1-yl)methyl]-6-ethoxy-3-hydroxy-4-methylidenecyclohexa-2,5-dien-1-one (PubChem CID 157421661) has the molecular formula C24H34O3 and a molecular weight of 370.53 g/mol. Its IUPAC name is 2-[(1,2,4a-trimethyl-5-methylidene-3,4,6,7,8,8a-hexahydro-2H-naphthalen-1-yl)methyl]-6-ethoxy-3-hydroxy-4-methylidenecyclohexa-2,5-dien-1-one.

Molecular Properties

Compound Name2-[(1,2,4a-trimethyl-5-methylidene-3,4,6,7,8,8a-hexahydro-2H-naphthalen-1-yl)methyl]-6-ethoxy-3-hydroxy-4-methylidenecyclohexa-2,5-dien-1-one
PubChem CID157421661
Molecular FormulaC24H34O3
Molecular Weight370.53 g/mol
Exact Mass370.25
IUPAC Name2-[(1,2,4a-trimethyl-5-methylidene-3,4,6,7,8,8a-hexahydro-2H-naphthalen-1-yl)methyl]-6-ethoxy-3-hydroxy-4-methylidenecyclohexa-2,5-dien-1-one
SMILESC=C1C=C(OCC)C(=O)C(CC2(C)C(C)CCC3(C)C(=C)CCCC32)=C1O
InChIInChI=1S/C24H34O3/c1-7-27-19-13-15(2)21(25)18(22(19)26)14-24(6)17(4)11-12-23(5)16(3)9-8-10-20(23)24/h13,17,20,25H,2-3,7-12,14H2,1,4-6H3
InChIKeyNBVBUUOLYJRABT-UHFFFAOYSA-N
XLogP6.05
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500370.53
LogP ≤ 56.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 2-[(1,2,4a-trimethyl-5-methylidene-3,4,6,7,8,8a-hexahydro-2H-naphthalen-1-yl)methyl]-6-ethoxy-3-hydroxy-4-methylidenecyclohexa-2,5-dien-1-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[(1,2,4a-trimethyl-5-methylidene-3,4,6,7,8,8a-hexahydro-2H-naphthalen-1-yl)methyl]-6-ethoxy-3-hydroxy-4-methylidenecyclohexa-2,5-dien-1-one?
The IUPAC name of 2-[(1,2,4a-trimethyl-5-methylidene-3,4,6,7,8,8a-hexahydro-2H-naphthalen-1-yl)methyl]-6-ethoxy-3-hydroxy-4-methylidenecyclohexa-2,5-dien-1-one (CID 157421661) is 2-[(1,2,4a-trimethyl-5-methylidene-3,4,6,7,8,8a-hexahydro-2H-naphthalen-1-yl)methyl]-6-ethoxy-3-hydroxy-4-methylidenecyclohexa-2,5-dien-1-one.
What is the SMILES notation for 2-[(1,2,4a-trimethyl-5-methylidene-3,4,6,7,8,8a-hexahydro-2H-naphthalen-1-yl)methyl]-6-ethoxy-3-hydroxy-4-methylidenecyclohexa-2,5-dien-1-one?
The canonical SMILES for 2-[(1,2,4a-trimethyl-5-methylidene-3,4,6,7,8,8a-hexahydro-2H-naphthalen-1-yl)methyl]-6-ethoxy-3-hydroxy-4-methylidenecyclohexa-2,5-dien-1-one is C=C1C=C(OCC)C(=O)C(CC2(C)C(C)CCC3(C)C(=C)CCCC32)=C1O.
What is the InChIKey of 2-[(1,2,4a-trimethyl-5-methylidene-3,4,6,7,8,8a-hexahydro-2H-naphthalen-1-yl)methyl]-6-ethoxy-3-hydroxy-4-methylidenecyclohexa-2,5-dien-1-one?
The InChIKey is NBVBUUOLYJRABT-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H34O3/c1-7-27-19-13-15(2)21(25)18(22(19)26)14-24(6)17(4)11-12-23(5)16(3)9-8-10-20(23)24/h13,17,20,25H,2-3,7-12,14H2,1,4-6H3.
What are the key properties of 2-[(1,2,4a-trimethyl-5-methylidene-3,4,6,7,8,8a-hexahydro-2H-naphthalen-1-yl)methyl]-6-ethoxy-3-hydroxy-4-methylidenecyclohexa-2,5-dien-1-one?
2-[(1,2,4a-trimethyl-5-methylidene-3,4,6,7,8,8a-hexahydro-2H-naphthalen-1-yl)methyl]-6-ethoxy-3-hydroxy-4-methylidenecyclohexa-2,5-dien-1-one has a molecular weight of 370.53 g/mol, XLogP of 6.05, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1,2,4a-trimethyl-5-methylidene-3,4,6,7,8,8a-hexahydro-2H-naphthalen-1-yl)methyl]-6-ethoxy-3-hydroxy-4-methylidenecyclohexa-2,5-dien-1-one is sourced from PubChem (CID 157421661), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).