(5S,8aS)-2,5,8a-trimethyl-5-(2-methylperoxyethyl)-4a,8-dihydro-4H-naphthalen-1-one

C16H24O3 — CID 59889924

IUPAC(5S,8aS)-2,5,8a-trimethyl-5-(2-methylperoxyethyl)-4a,8-dihydro-4H-naphthalen-1-one
SMILESCOOCC[C@@]1(C)C=CC[C@]2(C)C(=O)C(C)=CCC12
InChIInChI=1S/C16H24O3/c1-12-6-7-13-15(2,10-11-19-18-4)8-5-9-16(13,3)14(12)17/h5-6,8,13H,7,9-11H2,1-4H3/t13?,15-,16+/m1/s1
InChIKeyPZOJYSSJUQPWPM-CZVYVAOFSA-N
MW264.37 g/mol
LogP3.46
Rot. Bonds4

About (5S,8aS)-2,5,8a-trimethyl-5-(2-methylperoxyethyl)-4a,8-dihydro-4H-naphthalen-1-one

(5S,8aS)-2,5,8a-trimethyl-5-(2-methylperoxyethyl)-4a,8-dihydro-4H-naphthalen-1-one (PubChem CID 59889924) has the molecular formula C16H24O3 and a molecular weight of 264.37 g/mol. Its IUPAC name is (5S,8aS)-2,5,8a-trimethyl-5-(2-methylperoxyethyl)-4a,8-dihydro-4H-naphthalen-1-one.

Molecular Properties

Compound Name(5S,8aS)-2,5,8a-trimethyl-5-(2-methylperoxyethyl)-4a,8-dihydro-4H-naphthalen-1-one
PubChem CID59889924
Molecular FormulaC16H24O3
Molecular Weight264.37 g/mol
Exact Mass264.17
IUPAC Name(5S,8aS)-2,5,8a-trimethyl-5-(2-methylperoxyethyl)-4a,8-dihydro-4H-naphthalen-1-one
SMILESCOOCC[C@@]1(C)C=CC[C@]2(C)C(=O)C(C)=CCC12
InChIInChI=1S/C16H24O3/c1-12-6-7-13-15(2,10-11-19-18-4)8-5-9-16(13,3)14(12)17/h5-6,8,13H,7,9-11H2,1-4H3/t13?,15-,16+/m1/s1
InChIKeyPZOJYSSJUQPWPM-CZVYVAOFSA-N
XLogP3.46
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.37
LogP ≤ 53.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (5S,8aS)-2,5,8a-trimethyl-5-(2-methylperoxyethyl)-4a,8-dihydro-4H-naphthalen-1-one?
The IUPAC name of (5S,8aS)-2,5,8a-trimethyl-5-(2-methylperoxyethyl)-4a,8-dihydro-4H-naphthalen-1-one (CID 59889924) is (5S,8aS)-2,5,8a-trimethyl-5-(2-methylperoxyethyl)-4a,8-dihydro-4H-naphthalen-1-one.
What is the SMILES notation for (5S,8aS)-2,5,8a-trimethyl-5-(2-methylperoxyethyl)-4a,8-dihydro-4H-naphthalen-1-one?
The canonical SMILES for (5S,8aS)-2,5,8a-trimethyl-5-(2-methylperoxyethyl)-4a,8-dihydro-4H-naphthalen-1-one is COOCC[C@@]1(C)C=CC[C@]2(C)C(=O)C(C)=CCC12.
What is the InChIKey of (5S,8aS)-2,5,8a-trimethyl-5-(2-methylperoxyethyl)-4a,8-dihydro-4H-naphthalen-1-one?
The InChIKey is PZOJYSSJUQPWPM-CZVYVAOFSA-N. The full InChI is InChI=1S/C16H24O3/c1-12-6-7-13-15(2,10-11-19-18-4)8-5-9-16(13,3)14(12)17/h5-6,8,13H,7,9-11H2,1-4H3/t13?,15-,16+/m1/s1.
What are the key properties of (5S,8aS)-2,5,8a-trimethyl-5-(2-methylperoxyethyl)-4a,8-dihydro-4H-naphthalen-1-one?
(5S,8aS)-2,5,8a-trimethyl-5-(2-methylperoxyethyl)-4a,8-dihydro-4H-naphthalen-1-one has a molecular weight of 264.37 g/mol, XLogP of 3.46, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (5S,8aS)-2,5,8a-trimethyl-5-(2-methylperoxyethyl)-4a,8-dihydro-4H-naphthalen-1-one is sourced from PubChem (CID 59889924), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).