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

C15H20O6 — CID 101348315

IUPACmethyl (4aR,8aS)-6,8,8-trimethoxy-7-oxo-4,8a-dihydro-1H-naphthalene-4a-carboxylate
SMILESCOC(=O)[C@]12C=C(OC)C(=O)C(OC)(OC)[C@H]1CC=CC2
InChIInChI=1S/C15H20O6/c1-18-10-9-14(13(17)19-2)8-6-5-7-11(14)15(20-3,21-4)12(10)16/h5-6,9,11H,7-8H2,1-4H3/t11-,14+/m0/s1
InChIKeyWXJBFIMCMPVSMV-SMDDNHRTSA-N
MW296.32 g/mol
LogP1.21
Rot. Bonds4

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

methyl (4aR,8aS)-6,8,8-trimethoxy-7-oxo-4,8a-dihydro-1H-naphthalene-4a-carboxylate (PubChem CID 101348315) has the molecular formula C15H20O6 and a molecular weight of 296.32 g/mol. Its IUPAC name is methyl (4aR,8aS)-6,8,8-trimethoxy-7-oxo-4,8a-dihydro-1H-naphthalene-4a-carboxylate.

Molecular Properties

Compound Namemethyl (4aR,8aS)-6,8,8-trimethoxy-7-oxo-4,8a-dihydro-1H-naphthalene-4a-carboxylate
PubChem CID101348315
Molecular FormulaC15H20O6
Molecular Weight296.32 g/mol
Exact Mass296.13
IUPAC Namemethyl (4aR,8aS)-6,8,8-trimethoxy-7-oxo-4,8a-dihydro-1H-naphthalene-4a-carboxylate
SMILESCOC(=O)[C@]12C=C(OC)C(=O)C(OC)(OC)[C@H]1CC=CC2
InChIInChI=1S/C15H20O6/c1-18-10-9-14(13(17)19-2)8-6-5-7-11(14)15(20-3,21-4)12(10)16/h5-6,9,11H,7-8H2,1-4H3/t11-,14+/m0/s1
InChIKeyWXJBFIMCMPVSMV-SMDDNHRTSA-N
XLogP1.21
TPSA71.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.32
LogP ≤ 51.21
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 (4aR,8aS)-6,8,8-trimethoxy-7-oxo-4,8a-dihydro-1H-naphthalene-4a-carboxylate with MolForge

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Related Compounds

[(1r,4As,8ar)-7-methoxy-8a-methyl-5,8-dioxo-1,4,4a,5,8,8a-hexahydronaphthalen-1-yl]acetic acid
CID 190769
2-[(1R,4aR,8aR)-7-methoxy-8a-methyl-5,8-dioxo-4,4a-dihydro-1H-naphthalen-1-yl]acetic acid
CID 190776
methyl 2-(7-methoxy-8a-methyl-5,8-dioxo-4,4a-dihydro-1H-naphthalen-1-yl)acetate
CID 336219
2-(7-methoxy-8a-methyl-5,8-dioxo-4,4a-dihydro-1H-naphthalen-1-yl)acetic acid
CID 434402
methyl 2-(7-methoxy-2,8a-dimethyl-5,8-dioxo-4,4a-dihydro-1H-naphthalen-1-yl)acetate
CID 434403
methyl (4S,4aS,8aR)-4-acetyloxy-6,8,8-trimethoxy-7-oxo-4,8a-dihydro-1H-naphthalene-4a-carboxylate
CID 10991836
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 (4aS,8aR)-6,8,8-trimethoxy-2,3-dimethyl-7-oxo-4,8a-dihydro-1H-naphthalene-4a-carboxylate
CID 101348306
methyl (4S,4aS,8aR)-6,8,8-trimethoxy-4-methyl-7-oxo-4,8a-dihydro-1H-naphthalene-4a-carboxylate
CID 101941042

Frequently Asked Questions

What is the IUPAC name of methyl (4aR,8aS)-6,8,8-trimethoxy-7-oxo-4,8a-dihydro-1H-naphthalene-4a-carboxylate?
The IUPAC name of methyl (4aR,8aS)-6,8,8-trimethoxy-7-oxo-4,8a-dihydro-1H-naphthalene-4a-carboxylate (CID 101348315) is methyl (4aR,8aS)-6,8,8-trimethoxy-7-oxo-4,8a-dihydro-1H-naphthalene-4a-carboxylate.
What is the SMILES notation for methyl (4aR,8aS)-6,8,8-trimethoxy-7-oxo-4,8a-dihydro-1H-naphthalene-4a-carboxylate?
The canonical SMILES for methyl (4aR,8aS)-6,8,8-trimethoxy-7-oxo-4,8a-dihydro-1H-naphthalene-4a-carboxylate is COC(=O)[C@]12C=C(OC)C(=O)C(OC)(OC)[C@H]1CC=CC2.
What is the InChIKey of methyl (4aR,8aS)-6,8,8-trimethoxy-7-oxo-4,8a-dihydro-1H-naphthalene-4a-carboxylate?
The InChIKey is WXJBFIMCMPVSMV-SMDDNHRTSA-N. The full InChI is InChI=1S/C15H20O6/c1-18-10-9-14(13(17)19-2)8-6-5-7-11(14)15(20-3,21-4)12(10)16/h5-6,9,11H,7-8H2,1-4H3/t11-,14+/m0/s1.
What are the key properties of methyl (4aR,8aS)-6,8,8-trimethoxy-7-oxo-4,8a-dihydro-1H-naphthalene-4a-carboxylate?
methyl (4aR,8aS)-6,8,8-trimethoxy-7-oxo-4,8a-dihydro-1H-naphthalene-4a-carboxylate has a molecular weight of 296.32 g/mol, XLogP of 1.21, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (4aR,8aS)-6,8,8-trimethoxy-7-oxo-4,8a-dihydro-1H-naphthalene-4a-carboxylate is sourced from PubChem (CID 101348315), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).