methyl 2-[(1R,4aS,8aS)-1,4a,6-trimethyl-5-oxo-8,8a-dihydro-4H-naphthalen-1-yl]acetate

C16H22O3 — CID 11242473

IUPACmethyl 2-[(1R,4aS,8aS)-1,4a,6-trimethyl-5-oxo-8,8a-dihydro-4H-naphthalen-1-yl]acetate
SMILESCOC(=O)C[C@]1(C)C=CC[C@]2(C)C(=O)C(C)=CC[C@@H]12
InChIInChI=1S/C16H22O3/c1-11-6-7-12-15(2,10-13(17)19-4)8-5-9-16(12,3)14(11)18/h5-6,8,12H,7,9-10H2,1-4H3/t12-,15-,16-/m0/s1
InChIKeyGCSDTNIJSGUQSR-RCBQFDQVSA-N
MW262.35 g/mol
LogP3.06
Rot. Bonds2

About methyl 2-[(1R,4aS,8aS)-1,4a,6-trimethyl-5-oxo-8,8a-dihydro-4H-naphthalen-1-yl]acetate

methyl 2-[(1R,4aS,8aS)-1,4a,6-trimethyl-5-oxo-8,8a-dihydro-4H-naphthalen-1-yl]acetate (PubChem CID 11242473) has the molecular formula C16H22O3 and a molecular weight of 262.35 g/mol. Its IUPAC name is methyl 2-[(1R,4aS,8aS)-1,4a,6-trimethyl-5-oxo-8,8a-dihydro-4H-naphthalen-1-yl]acetate.

Molecular Properties

Compound Namemethyl 2-[(1R,4aS,8aS)-1,4a,6-trimethyl-5-oxo-8,8a-dihydro-4H-naphthalen-1-yl]acetate
PubChem CID11242473
Molecular FormulaC16H22O3
Molecular Weight262.35 g/mol
Exact Mass262.16
IUPAC Namemethyl 2-[(1R,4aS,8aS)-1,4a,6-trimethyl-5-oxo-8,8a-dihydro-4H-naphthalen-1-yl]acetate
SMILESCOC(=O)C[C@]1(C)C=CC[C@]2(C)C(=O)C(C)=CC[C@@H]12
InChIInChI=1S/C16H22O3/c1-11-6-7-12-15(2,10-13(17)19-4)8-5-9-16(12,3)14(11)18/h5-6,8,12H,7,9-10H2,1-4H3/t12-,15-,16-/m0/s1
InChIKeyGCSDTNIJSGUQSR-RCBQFDQVSA-N
XLogP3.06
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.35
LogP ≤ 53.06
H-Bond Donors ≤ 50
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 methyl 2-[(1R,4aS,8aS)-1,4a,6-trimethyl-5-oxo-8,8a-dihydro-4H-naphthalen-1-yl]acetate?
The IUPAC name of methyl 2-[(1R,4aS,8aS)-1,4a,6-trimethyl-5-oxo-8,8a-dihydro-4H-naphthalen-1-yl]acetate (CID 11242473) is methyl 2-[(1R,4aS,8aS)-1,4a,6-trimethyl-5-oxo-8,8a-dihydro-4H-naphthalen-1-yl]acetate.
What is the SMILES notation for methyl 2-[(1R,4aS,8aS)-1,4a,6-trimethyl-5-oxo-8,8a-dihydro-4H-naphthalen-1-yl]acetate?
The canonical SMILES for methyl 2-[(1R,4aS,8aS)-1,4a,6-trimethyl-5-oxo-8,8a-dihydro-4H-naphthalen-1-yl]acetate is COC(=O)C[C@]1(C)C=CC[C@]2(C)C(=O)C(C)=CC[C@@H]12.
What is the InChIKey of methyl 2-[(1R,4aS,8aS)-1,4a,6-trimethyl-5-oxo-8,8a-dihydro-4H-naphthalen-1-yl]acetate?
The InChIKey is GCSDTNIJSGUQSR-RCBQFDQVSA-N. The full InChI is InChI=1S/C16H22O3/c1-11-6-7-12-15(2,10-13(17)19-4)8-5-9-16(12,3)14(11)18/h5-6,8,12H,7,9-10H2,1-4H3/t12-,15-,16-/m0/s1.
What are the key properties of methyl 2-[(1R,4aS,8aS)-1,4a,6-trimethyl-5-oxo-8,8a-dihydro-4H-naphthalen-1-yl]acetate?
methyl 2-[(1R,4aS,8aS)-1,4a,6-trimethyl-5-oxo-8,8a-dihydro-4H-naphthalen-1-yl]acetate has a molecular weight of 262.35 g/mol, XLogP of 3.06, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(1R,4aS,8aS)-1,4a,6-trimethyl-5-oxo-8,8a-dihydro-4H-naphthalen-1-yl]acetate is sourced from PubChem (CID 11242473), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).