methyl 2-(4a,8-dimethyl-3,7-dioxo-2,4-dihydro-1H-naphthalen-2-yl)-2-hydroxypropanoate

C16H20O5 — CID 163037663

IUPACmethyl 2-(4a,8-dimethyl-3,7-dioxo-2,4-dihydro-1H-naphthalen-2-yl)-2-hydroxypropanoate
SMILESCOC(=O)C(C)(O)C1CC2=C(C)C(=O)C=CC2(C)CC1=O
InChIInChI=1S/C16H20O5/c1-9-10-7-11(16(3,20)14(19)21-4)13(18)8-15(10,2)6-5-12(9)17/h5-6,11,20H,7-8H2,1-4H3
InChIKeyGSMDJCJCNWPEPQ-UHFFFAOYSA-N
MW292.33 g/mol
LogP1.35
Rot. Bonds2

About methyl 2-(4a,8-dimethyl-3,7-dioxo-2,4-dihydro-1H-naphthalen-2-yl)-2-hydroxypropanoate

methyl 2-(4a,8-dimethyl-3,7-dioxo-2,4-dihydro-1H-naphthalen-2-yl)-2-hydroxypropanoate (PubChem CID 163037663) has the molecular formula C16H20O5 and a molecular weight of 292.33 g/mol. Its IUPAC name is methyl 2-(4a,8-dimethyl-3,7-dioxo-2,4-dihydro-1H-naphthalen-2-yl)-2-hydroxypropanoate.

Molecular Properties

Compound Namemethyl 2-(4a,8-dimethyl-3,7-dioxo-2,4-dihydro-1H-naphthalen-2-yl)-2-hydroxypropanoate
PubChem CID163037663
Molecular FormulaC16H20O5
Molecular Weight292.33 g/mol
Exact Mass292.13
IUPAC Namemethyl 2-(4a,8-dimethyl-3,7-dioxo-2,4-dihydro-1H-naphthalen-2-yl)-2-hydroxypropanoate
SMILESCOC(=O)C(C)(O)C1CC2=C(C)C(=O)C=CC2(C)CC1=O
InChIInChI=1S/C16H20O5/c1-9-10-7-11(16(3,20)14(19)21-4)13(18)8-15(10,2)6-5-12(9)17/h5-6,11,20H,7-8H2,1-4H3
InChIKeyGSMDJCJCNWPEPQ-UHFFFAOYSA-N
XLogP1.35
TPSA80.67 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.33
LogP ≤ 51.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze methyl 2-(4a,8-dimethyl-3,7-dioxo-2,4-dihydro-1H-naphthalen-2-yl)-2-hydroxypropanoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl 2-(4a,8-dimethyl-3,7-dioxo-2,4-dihydro-1H-naphthalen-2-yl)-2-hydroxypropanoate?
The IUPAC name of methyl 2-(4a,8-dimethyl-3,7-dioxo-2,4-dihydro-1H-naphthalen-2-yl)-2-hydroxypropanoate (CID 163037663) is methyl 2-(4a,8-dimethyl-3,7-dioxo-2,4-dihydro-1H-naphthalen-2-yl)-2-hydroxypropanoate.
What is the SMILES notation for methyl 2-(4a,8-dimethyl-3,7-dioxo-2,4-dihydro-1H-naphthalen-2-yl)-2-hydroxypropanoate?
The canonical SMILES for methyl 2-(4a,8-dimethyl-3,7-dioxo-2,4-dihydro-1H-naphthalen-2-yl)-2-hydroxypropanoate is COC(=O)C(C)(O)C1CC2=C(C)C(=O)C=CC2(C)CC1=O.
What is the InChIKey of methyl 2-(4a,8-dimethyl-3,7-dioxo-2,4-dihydro-1H-naphthalen-2-yl)-2-hydroxypropanoate?
The InChIKey is GSMDJCJCNWPEPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20O5/c1-9-10-7-11(16(3,20)14(19)21-4)13(18)8-15(10,2)6-5-12(9)17/h5-6,11,20H,7-8H2,1-4H3.
What are the key properties of methyl 2-(4a,8-dimethyl-3,7-dioxo-2,4-dihydro-1H-naphthalen-2-yl)-2-hydroxypropanoate?
methyl 2-(4a,8-dimethyl-3,7-dioxo-2,4-dihydro-1H-naphthalen-2-yl)-2-hydroxypropanoate has a molecular weight of 292.33 g/mol, XLogP of 1.35, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(4a,8-dimethyl-3,7-dioxo-2,4-dihydro-1H-naphthalen-2-yl)-2-hydroxypropanoate is sourced from PubChem (CID 163037663), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).