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

C16H22O5 — CID 11087684

IUPACmethyl (4aS,8aR)-8,8-dimethoxy-2,3-dimethyl-7-oxo-4,8a-dihydro-1H-naphthalene-4a-carboxylate
SMILESCOC(=O)[C@@]12C=CC(=O)C(OC)(OC)[C@@H]1CC(C)=C(C)C2
InChIInChI=1S/C16H22O5/c1-10-8-12-15(9-11(10)2,14(18)19-3)7-6-13(17)16(12,20-4)21-5/h6-7,12H,8-9H2,1-5H3/t12-,15-/m1/s1
InChIKeyXPUXWWOJQWQMLX-IUODEOHRSA-N
MW294.35 g/mol
LogP2.02
Rot. Bonds3

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

methyl (4aS,8aR)-8,8-dimethoxy-2,3-dimethyl-7-oxo-4,8a-dihydro-1H-naphthalene-4a-carboxylate (PubChem CID 11087684) has the molecular formula C16H22O5 and a molecular weight of 294.35 g/mol. Its IUPAC name is methyl (4aS,8aR)-8,8-dimethoxy-2,3-dimethyl-7-oxo-4,8a-dihydro-1H-naphthalene-4a-carboxylate.

Molecular Properties

Compound Namemethyl (4aS,8aR)-8,8-dimethoxy-2,3-dimethyl-7-oxo-4,8a-dihydro-1H-naphthalene-4a-carboxylate
PubChem CID11087684
Molecular FormulaC16H22O5
Molecular Weight294.35 g/mol
Exact Mass294.15
IUPAC Namemethyl (4aS,8aR)-8,8-dimethoxy-2,3-dimethyl-7-oxo-4,8a-dihydro-1H-naphthalene-4a-carboxylate
SMILESCOC(=O)[C@@]12C=CC(=O)C(OC)(OC)[C@@H]1CC(C)=C(C)C2
InChIInChI=1S/C16H22O5/c1-10-8-12-15(9-11(10)2,14(18)19-3)7-6-13(17)16(12,20-4)21-5/h6-7,12H,8-9H2,1-5H3/t12-,15-/m1/s1
InChIKeyXPUXWWOJQWQMLX-IUODEOHRSA-N
XLogP2.02
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.35
LogP ≤ 52.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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)-8,8-dimethoxy-2,3-dimethyl-7-oxo-4,8a-dihydro-1H-naphthalene-4a-carboxylate with MolForge

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Launch Full Analysis

Related Compounds

methyl 7,8a-dimethyl-5,8-dioxo-4,4a-dihydro-1H-naphthalene-1-carboxylate
CID 289880
(4aR,8aR)-1,1-dimethoxy-4a,6-dimethyl-8,8a-dihydro-5H-naphthalen-2-one
CID 11149064
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
(4aS,8aR)-8,8-dimethoxy-2,3-dimethyl-7-oxo-4,8a-dihydro-1H-naphthalene-4a-carbaldehyde
CID 21575102
methyl (4aR,8aS)-8,8-dimethoxy-7-oxo-4,8a-dihydro-1H-naphthalene-4a-carboxylate
CID 101348301
methyl (4S,4aR,8aR)-8,8-dimethoxy-4-methyl-7-oxo-4,8a-dihydro-1H-naphthalene-4a-carboxylate
CID 101348302
methyl (4R,4aS,8aS)-8,8-dimethoxy-4-methyl-7-oxo-4,8a-dihydro-1H-naphthalene-4a-carboxylate
CID 101348303
methyl (4aR,8aS)-6,8,8-trimethoxy-2,3-dimethyl-7-oxo-4,8a-dihydro-1H-naphthalene-4a-carboxylate
CID 101348307

Frequently Asked Questions

What is the IUPAC name of methyl (4aS,8aR)-8,8-dimethoxy-2,3-dimethyl-7-oxo-4,8a-dihydro-1H-naphthalene-4a-carboxylate?
The IUPAC name of methyl (4aS,8aR)-8,8-dimethoxy-2,3-dimethyl-7-oxo-4,8a-dihydro-1H-naphthalene-4a-carboxylate (CID 11087684) is methyl (4aS,8aR)-8,8-dimethoxy-2,3-dimethyl-7-oxo-4,8a-dihydro-1H-naphthalene-4a-carboxylate.
What is the SMILES notation for methyl (4aS,8aR)-8,8-dimethoxy-2,3-dimethyl-7-oxo-4,8a-dihydro-1H-naphthalene-4a-carboxylate?
The canonical SMILES for methyl (4aS,8aR)-8,8-dimethoxy-2,3-dimethyl-7-oxo-4,8a-dihydro-1H-naphthalene-4a-carboxylate is COC(=O)[C@@]12C=CC(=O)C(OC)(OC)[C@@H]1CC(C)=C(C)C2.
What is the InChIKey of methyl (4aS,8aR)-8,8-dimethoxy-2,3-dimethyl-7-oxo-4,8a-dihydro-1H-naphthalene-4a-carboxylate?
The InChIKey is XPUXWWOJQWQMLX-IUODEOHRSA-N. The full InChI is InChI=1S/C16H22O5/c1-10-8-12-15(9-11(10)2,14(18)19-3)7-6-13(17)16(12,20-4)21-5/h6-7,12H,8-9H2,1-5H3/t12-,15-/m1/s1.
What are the key properties of methyl (4aS,8aR)-8,8-dimethoxy-2,3-dimethyl-7-oxo-4,8a-dihydro-1H-naphthalene-4a-carboxylate?
methyl (4aS,8aR)-8,8-dimethoxy-2,3-dimethyl-7-oxo-4,8a-dihydro-1H-naphthalene-4a-carboxylate has a molecular weight of 294.35 g/mol, XLogP of 2.02, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (4aS,8aR)-8,8-dimethoxy-2,3-dimethyl-7-oxo-4,8a-dihydro-1H-naphthalene-4a-carboxylate is sourced from PubChem (CID 11087684), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).