methyl 2-[(1R,4aR,8aR)-7,8a-dimethyl-5,8-dioxo-4,4a-dihydro-1H-naphthalen-1-yl]acetate

C15H18O4 — CID 13047661

IUPACmethyl 2-[(1R,4aR,8aR)-7,8a-dimethyl-5,8-dioxo-4,4a-dihydro-1H-naphthalen-1-yl]acetate
SMILESCOC(=O)C[C@@H]1C=CC[C@H]2C(=O)C=C(C)C(=O)[C@]12C
InChIInChI=1S/C15H18O4/c1-9-7-12(16)11-6-4-5-10(8-13(17)19-3)15(11,2)14(9)18/h4-5,7,10-11H,6,8H2,1-3H3/t10-,11-,15+/m0/s1
InChIKeyJRGCYYVDQZDHEC-ZIBATOQPSA-N
MW262.31 g/mol
LogP1.85
Rot. Bonds2

About methyl 2-[(1R,4aR,8aR)-7,8a-dimethyl-5,8-dioxo-4,4a-dihydro-1H-naphthalen-1-yl]acetate

methyl 2-[(1R,4aR,8aR)-7,8a-dimethyl-5,8-dioxo-4,4a-dihydro-1H-naphthalen-1-yl]acetate (PubChem CID 13047661) has the molecular formula C15H18O4 and a molecular weight of 262.31 g/mol. Its IUPAC name is methyl 2-[(1R,4aR,8aR)-7,8a-dimethyl-5,8-dioxo-4,4a-dihydro-1H-naphthalen-1-yl]acetate.

Molecular Properties

Compound Namemethyl 2-[(1R,4aR,8aR)-7,8a-dimethyl-5,8-dioxo-4,4a-dihydro-1H-naphthalen-1-yl]acetate
PubChem CID13047661
Molecular FormulaC15H18O4
Molecular Weight262.31 g/mol
Exact Mass262.12
IUPAC Namemethyl 2-[(1R,4aR,8aR)-7,8a-dimethyl-5,8-dioxo-4,4a-dihydro-1H-naphthalen-1-yl]acetate
SMILESCOC(=O)C[C@@H]1C=CC[C@H]2C(=O)C=C(C)C(=O)[C@]12C
InChIInChI=1S/C15H18O4/c1-9-7-12(16)11-6-4-5-10(8-13(17)19-3)15(11,2)14(9)18/h4-5,7,10-11H,6,8H2,1-3H3/t10-,11-,15+/m0/s1
InChIKeyJRGCYYVDQZDHEC-ZIBATOQPSA-N
XLogP1.85
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.31
LogP ≤ 51.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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,4aR,8aR)-7,8a-dimethyl-5,8-dioxo-4,4a-dihydro-1H-naphthalen-1-yl]acetate?
The IUPAC name of methyl 2-[(1R,4aR,8aR)-7,8a-dimethyl-5,8-dioxo-4,4a-dihydro-1H-naphthalen-1-yl]acetate (CID 13047661) is methyl 2-[(1R,4aR,8aR)-7,8a-dimethyl-5,8-dioxo-4,4a-dihydro-1H-naphthalen-1-yl]acetate.
What is the SMILES notation for methyl 2-[(1R,4aR,8aR)-7,8a-dimethyl-5,8-dioxo-4,4a-dihydro-1H-naphthalen-1-yl]acetate?
The canonical SMILES for methyl 2-[(1R,4aR,8aR)-7,8a-dimethyl-5,8-dioxo-4,4a-dihydro-1H-naphthalen-1-yl]acetate is COC(=O)C[C@@H]1C=CC[C@H]2C(=O)C=C(C)C(=O)[C@]12C.
What is the InChIKey of methyl 2-[(1R,4aR,8aR)-7,8a-dimethyl-5,8-dioxo-4,4a-dihydro-1H-naphthalen-1-yl]acetate?
The InChIKey is JRGCYYVDQZDHEC-ZIBATOQPSA-N. The full InChI is InChI=1S/C15H18O4/c1-9-7-12(16)11-6-4-5-10(8-13(17)19-3)15(11,2)14(9)18/h4-5,7,10-11H,6,8H2,1-3H3/t10-,11-,15+/m0/s1.
What are the key properties of methyl 2-[(1R,4aR,8aR)-7,8a-dimethyl-5,8-dioxo-4,4a-dihydro-1H-naphthalen-1-yl]acetate?
methyl 2-[(1R,4aR,8aR)-7,8a-dimethyl-5,8-dioxo-4,4a-dihydro-1H-naphthalen-1-yl]acetate has a molecular weight of 262.31 g/mol, XLogP of 1.85, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(1R,4aR,8aR)-7,8a-dimethyl-5,8-dioxo-4,4a-dihydro-1H-naphthalen-1-yl]acetate is sourced from PubChem (CID 13047661), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).