[5-[2-(acetyloxymethyl)-1,4a,5-trimethyl-7-oxo-3,4,8,8a-tetrahydro-2H-naphthalen-1-yl]-3-methylpent-2-enyl] acetate

C24H36O5 — CID 162888777

IUPAC[5-[2-(acetyloxymethyl)-1,4a,5-trimethyl-7-oxo-3,4,8,8a-tetrahydro-2H-naphthalen-1-yl]-3-methylpent-2-enyl] acetate
SMILESCC(=O)OCC=C(C)CCC1(C)C(COC(C)=O)CCC2(C)C(C)=CC(=O)CC21
InChIInChI=1S/C24H36O5/c1-16(9-12-28-18(3)25)7-10-24(6)20(15-29-19(4)26)8-11-23(5)17(2)13-21(27)14-22(23)24/h9,13,20,22H,7-8,10-12,14-15H2,1-6H3
InChIKeySQVKCVQCOZWIKT-UHFFFAOYSA-N
MW404.55 g/mol
LogP4.80
Rot. Bonds7

About [5-[2-(acetyloxymethyl)-1,4a,5-trimethyl-7-oxo-3,4,8,8a-tetrahydro-2H-naphthalen-1-yl]-3-methylpent-2-enyl] acetate

[5-[2-(acetyloxymethyl)-1,4a,5-trimethyl-7-oxo-3,4,8,8a-tetrahydro-2H-naphthalen-1-yl]-3-methylpent-2-enyl] acetate (PubChem CID 162888777) has the molecular formula C24H36O5 and a molecular weight of 404.55 g/mol. Its IUPAC name is [5-[2-(acetyloxymethyl)-1,4a,5-trimethyl-7-oxo-3,4,8,8a-tetrahydro-2H-naphthalen-1-yl]-3-methylpent-2-enyl] acetate.

Molecular Properties

Compound Name[5-[2-(acetyloxymethyl)-1,4a,5-trimethyl-7-oxo-3,4,8,8a-tetrahydro-2H-naphthalen-1-yl]-3-methylpent-2-enyl] acetate
PubChem CID162888777
Molecular FormulaC24H36O5
Molecular Weight404.55 g/mol
Exact Mass404.26
IUPAC Name[5-[2-(acetyloxymethyl)-1,4a,5-trimethyl-7-oxo-3,4,8,8a-tetrahydro-2H-naphthalen-1-yl]-3-methylpent-2-enyl] acetate
SMILESCC(=O)OCC=C(C)CCC1(C)C(COC(C)=O)CCC2(C)C(C)=CC(=O)CC21
InChIInChI=1S/C24H36O5/c1-16(9-12-28-18(3)25)7-10-24(6)20(15-29-19(4)26)8-11-23(5)17(2)13-21(27)14-22(23)24/h9,13,20,22H,7-8,10-12,14-15H2,1-6H3
InChIKeySQVKCVQCOZWIKT-UHFFFAOYSA-N
XLogP4.80
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.55
LogP ≤ 54.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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 [5-[2-(acetyloxymethyl)-1,4a,5-trimethyl-7-oxo-3,4,8,8a-tetrahydro-2H-naphthalen-1-yl]-3-methylpent-2-enyl] acetate?
The IUPAC name of [5-[2-(acetyloxymethyl)-1,4a,5-trimethyl-7-oxo-3,4,8,8a-tetrahydro-2H-naphthalen-1-yl]-3-methylpent-2-enyl] acetate (CID 162888777) is [5-[2-(acetyloxymethyl)-1,4a,5-trimethyl-7-oxo-3,4,8,8a-tetrahydro-2H-naphthalen-1-yl]-3-methylpent-2-enyl] acetate.
What is the SMILES notation for [5-[2-(acetyloxymethyl)-1,4a,5-trimethyl-7-oxo-3,4,8,8a-tetrahydro-2H-naphthalen-1-yl]-3-methylpent-2-enyl] acetate?
The canonical SMILES for [5-[2-(acetyloxymethyl)-1,4a,5-trimethyl-7-oxo-3,4,8,8a-tetrahydro-2H-naphthalen-1-yl]-3-methylpent-2-enyl] acetate is CC(=O)OCC=C(C)CCC1(C)C(COC(C)=O)CCC2(C)C(C)=CC(=O)CC21.
What is the InChIKey of [5-[2-(acetyloxymethyl)-1,4a,5-trimethyl-7-oxo-3,4,8,8a-tetrahydro-2H-naphthalen-1-yl]-3-methylpent-2-enyl] acetate?
The InChIKey is SQVKCVQCOZWIKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H36O5/c1-16(9-12-28-18(3)25)7-10-24(6)20(15-29-19(4)26)8-11-23(5)17(2)13-21(27)14-22(23)24/h9,13,20,22H,7-8,10-12,14-15H2,1-6H3.
What are the key properties of [5-[2-(acetyloxymethyl)-1,4a,5-trimethyl-7-oxo-3,4,8,8a-tetrahydro-2H-naphthalen-1-yl]-3-methylpent-2-enyl] acetate?
[5-[2-(acetyloxymethyl)-1,4a,5-trimethyl-7-oxo-3,4,8,8a-tetrahydro-2H-naphthalen-1-yl]-3-methylpent-2-enyl] acetate has a molecular weight of 404.55 g/mol, XLogP of 4.80, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [5-[2-(acetyloxymethyl)-1,4a,5-trimethyl-7-oxo-3,4,8,8a-tetrahydro-2H-naphthalen-1-yl]-3-methylpent-2-enyl] acetate is sourced from PubChem (CID 162888777), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).