methyl (4aS,8aR)-6,8,8-trimethoxy-2,3-dimethyl-7-oxo-4,8a-dihydro-1H-naphthalene-4a-carboxylate

C17H24O6 — CID 101348306

IUPACmethyl (4aS,8aR)-6,8,8-trimethoxy-2,3-dimethyl-7-oxo-4,8a-dihydro-1H-naphthalene-4a-carboxylate
SMILESCOC(=O)[C@@]12C=C(OC)C(=O)C(OC)(OC)[C@@H]1CC(C)=C(C)C2
InChIInChI=1S/C17H24O6/c1-10-7-13-16(8-11(10)2,15(19)21-4)9-12(20-3)14(18)17(13,22-5)23-6/h9,13H,7-8H2,1-6H3/t13-,16+/m1/s1
InChIKeyYXXGEPSDMVDXST-CJNGLKHVSA-N
MW324.37 g/mol
LogP1.99
Rot. Bonds4

About methyl (4aS,8aR)-6,8,8-trimethoxy-2,3-dimethyl-7-oxo-4,8a-dihydro-1H-naphthalene-4a-carboxylate

methyl (4aS,8aR)-6,8,8-trimethoxy-2,3-dimethyl-7-oxo-4,8a-dihydro-1H-naphthalene-4a-carboxylate (PubChem CID 101348306) has the molecular formula C17H24O6 and a molecular weight of 324.37 g/mol. Its IUPAC name is methyl (4aS,8aR)-6,8,8-trimethoxy-2,3-dimethyl-7-oxo-4,8a-dihydro-1H-naphthalene-4a-carboxylate.

Molecular Properties

Compound Namemethyl (4aS,8aR)-6,8,8-trimethoxy-2,3-dimethyl-7-oxo-4,8a-dihydro-1H-naphthalene-4a-carboxylate
PubChem CID101348306
Molecular FormulaC17H24O6
Molecular Weight324.37 g/mol
Exact Mass324.16
IUPAC Namemethyl (4aS,8aR)-6,8,8-trimethoxy-2,3-dimethyl-7-oxo-4,8a-dihydro-1H-naphthalene-4a-carboxylate
SMILESCOC(=O)[C@@]12C=C(OC)C(=O)C(OC)(OC)[C@@H]1CC(C)=C(C)C2
InChIInChI=1S/C17H24O6/c1-10-7-13-16(8-11(10)2,15(19)21-4)9-12(20-3)14(18)17(13,22-5)23-6/h9,13H,7-8H2,1-6H3/t13-,16+/m1/s1
InChIKeyYXXGEPSDMVDXST-CJNGLKHVSA-N
XLogP1.99
TPSA71.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.37
LogP ≤ 51.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze methyl (4aS,8aR)-6,8,8-trimethoxy-2,3-dimethyl-7-oxo-4,8a-dihydro-1H-naphthalene-4a-carboxylate with MolForge

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Launch Full Analysis

Related Compounds

methyl 2-(7-methoxy-8a-methyl-5,8-dioxo-4,4a-dihydro-1H-naphthalen-1-yl)acetate
CID 336219
methyl 2-(7-methoxy-2,8a-dimethyl-5,8-dioxo-4,4a-dihydro-1H-naphthalen-1-yl)acetate
CID 434403
methyl (4aS,8aR)-8,8-dimethoxy-2,3-dimethyl-7-oxo-4,8a-dihydro-1H-naphthalene-4a-carboxylate
CID 11087684
methyl (4aS,8aR)-6,8,8-trimethoxy-3-methyl-7-oxo-4,8a-dihydro-1H-naphthalene-4a-carboxylate
CID 11197654
methyl (4aS,8aR)-8,8-dimethoxy-3-methyl-7-oxo-4,8a-dihydro-1H-naphthalene-4a-carboxylate
CID 11471504
methyl (4aS,8aR)-8,8-dimethoxy-7-oxo-4,8a-dihydro-1H-naphthalene-4a-carboxylate
CID 101348300
methyl (4S,4aS,8aR)-6,8,8-trimethoxy-4-methyl-7-oxo-4,8a-dihydro-1H-naphthalene-4a-carboxylate
CID 101941042
methyl (4aS,8aR)-6,8,8-trimethoxy-7-oxo-3-trimethylsilyloxy-4,8a-dihydro-1H-naphthalene-4a-carboxylate
CID 10872700
methyl 2-[(1S,4aR,8aS)-7-methoxy-8a-methyl-5,8-dioxo-4,4a-dihydro-1H-naphthalen-1-yl]acetate
CID 92266086
methyl 2-[(1S,4aR,8aR)-7-methoxy-8a-methyl-5,8-dioxo-4,4a-dihydro-1H-naphthalen-1-yl]acetate
CID 92266087
methyl 2-[(1S,4aS,8aS)-7-methoxy-8a-methyl-5,8-dioxo-4,4a-dihydro-1H-naphthalen-1-yl]acetate
CID 92266088
methyl 2-[(1S,4aS,8aR)-7-methoxy-8a-methyl-5,8-dioxo-4,4a-dihydro-1H-naphthalen-1-yl]acetate
CID 92266089

Frequently Asked Questions

What is the IUPAC name of methyl (4aS,8aR)-6,8,8-trimethoxy-2,3-dimethyl-7-oxo-4,8a-dihydro-1H-naphthalene-4a-carboxylate?
The IUPAC name of methyl (4aS,8aR)-6,8,8-trimethoxy-2,3-dimethyl-7-oxo-4,8a-dihydro-1H-naphthalene-4a-carboxylate (CID 101348306) is methyl (4aS,8aR)-6,8,8-trimethoxy-2,3-dimethyl-7-oxo-4,8a-dihydro-1H-naphthalene-4a-carboxylate.
What is the SMILES notation for methyl (4aS,8aR)-6,8,8-trimethoxy-2,3-dimethyl-7-oxo-4,8a-dihydro-1H-naphthalene-4a-carboxylate?
The canonical SMILES for methyl (4aS,8aR)-6,8,8-trimethoxy-2,3-dimethyl-7-oxo-4,8a-dihydro-1H-naphthalene-4a-carboxylate is COC(=O)[C@@]12C=C(OC)C(=O)C(OC)(OC)[C@@H]1CC(C)=C(C)C2.
What is the InChIKey of methyl (4aS,8aR)-6,8,8-trimethoxy-2,3-dimethyl-7-oxo-4,8a-dihydro-1H-naphthalene-4a-carboxylate?
The InChIKey is YXXGEPSDMVDXST-CJNGLKHVSA-N. The full InChI is InChI=1S/C17H24O6/c1-10-7-13-16(8-11(10)2,15(19)21-4)9-12(20-3)14(18)17(13,22-5)23-6/h9,13H,7-8H2,1-6H3/t13-,16+/m1/s1.
What are the key properties of methyl (4aS,8aR)-6,8,8-trimethoxy-2,3-dimethyl-7-oxo-4,8a-dihydro-1H-naphthalene-4a-carboxylate?
methyl (4aS,8aR)-6,8,8-trimethoxy-2,3-dimethyl-7-oxo-4,8a-dihydro-1H-naphthalene-4a-carboxylate has a molecular weight of 324.37 g/mol, XLogP of 1.99, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (4aS,8aR)-6,8,8-trimethoxy-2,3-dimethyl-7-oxo-4,8a-dihydro-1H-naphthalene-4a-carboxylate is sourced from PubChem (CID 101348306), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).