methyl (4S,4aR,8aR)-8,8-dimethoxy-4-methyl-7-oxo-4,8a-dihydro-1H-naphthalene-4a-carboxylate

C15H20O5 — CID 101348302

IUPACmethyl (4S,4aR,8aR)-8,8-dimethoxy-4-methyl-7-oxo-4,8a-dihydro-1H-naphthalene-4a-carboxylate
SMILESCOC(=O)[C@@]12C=CC(=O)C(OC)(OC)[C@@H]1CC=C[C@@H]2C
InChIInChI=1S/C15H20O5/c1-10-6-5-7-11-14(10,13(17)18-2)9-8-12(16)15(11,19-3)20-4/h5-6,8-11H,7H2,1-4H3/t10-,11+,14+/m0/s1
InChIKeyKUHKYYNSJDSZFC-MISXGVKJSA-N
MW280.32 g/mol
LogP1.49
Rot. Bonds3

About methyl (4S,4aR,8aR)-8,8-dimethoxy-4-methyl-7-oxo-4,8a-dihydro-1H-naphthalene-4a-carboxylate

methyl (4S,4aR,8aR)-8,8-dimethoxy-4-methyl-7-oxo-4,8a-dihydro-1H-naphthalene-4a-carboxylate (PubChem CID 101348302) has the molecular formula C15H20O5 and a molecular weight of 280.32 g/mol. Its IUPAC name is methyl (4S,4aR,8aR)-8,8-dimethoxy-4-methyl-7-oxo-4,8a-dihydro-1H-naphthalene-4a-carboxylate.

Molecular Properties

Compound Namemethyl (4S,4aR,8aR)-8,8-dimethoxy-4-methyl-7-oxo-4,8a-dihydro-1H-naphthalene-4a-carboxylate
PubChem CID101348302
Molecular FormulaC15H20O5
Molecular Weight280.32 g/mol
Exact Mass280.13
IUPAC Namemethyl (4S,4aR,8aR)-8,8-dimethoxy-4-methyl-7-oxo-4,8a-dihydro-1H-naphthalene-4a-carboxylate
SMILESCOC(=O)[C@@]12C=CC(=O)C(OC)(OC)[C@@H]1CC=C[C@@H]2C
InChIInChI=1S/C15H20O5/c1-10-6-5-7-11-14(10,13(17)18-2)9-8-12(16)15(11,19-3)20-4/h5-6,8-11H,7H2,1-4H3/t10-,11+,14+/m0/s1
InChIKeyKUHKYYNSJDSZFC-MISXGVKJSA-N
XLogP1.49
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.32
LogP ≤ 51.49
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 (4S,4aR,8aR)-8,8-dimethoxy-4-methyl-7-oxo-4,8a-dihydro-1H-naphthalene-4a-carboxylate with MolForge

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Related Compounds

methyl (4aR,8aS)-7-oxo-1,4,8,8a-tetrahydronaphthalene-4a-carboxylate
CID 135080869
methyl 7,8a-dimethyl-5,8-dioxo-4,4a-dihydro-1H-naphthalene-1-carboxylate
CID 289880
(4aR,8aR)-1,1-dimethoxy-4a,7-dimethyl-8,8a-dihydro-5H-naphthalen-2-one
CID 10911552
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 (1R,4S,4aS,8aS)-4,6,8a-trimethyl-5,8-dioxo-4,4a-dihydro-1H-naphthalene-1-carboxylate
CID 101606612
methyl (4S,4aS,8aR)-6,8,8-trimethoxy-4-methyl-7-oxo-4,8a-dihydro-1H-naphthalene-4a-carboxylate
CID 101941042
methyl (1R,4R,8S,12R)-1-methoxy-11-oxo-2-oxatricyclo[6.3.1.04,12]dodeca-5,9-diene-8-carboxylate
CID 10849186
methyl (1R,4R,7S,8R,12R)-1-methoxy-7-methyl-11-oxo-2-oxatricyclo[6.3.1.04,12]dodeca-5,9-diene-8-carboxylate
CID 11065763

Frequently Asked Questions

What is the IUPAC name of methyl (4S,4aR,8aR)-8,8-dimethoxy-4-methyl-7-oxo-4,8a-dihydro-1H-naphthalene-4a-carboxylate?
The IUPAC name of methyl (4S,4aR,8aR)-8,8-dimethoxy-4-methyl-7-oxo-4,8a-dihydro-1H-naphthalene-4a-carboxylate (CID 101348302) is methyl (4S,4aR,8aR)-8,8-dimethoxy-4-methyl-7-oxo-4,8a-dihydro-1H-naphthalene-4a-carboxylate.
What is the SMILES notation for methyl (4S,4aR,8aR)-8,8-dimethoxy-4-methyl-7-oxo-4,8a-dihydro-1H-naphthalene-4a-carboxylate?
The canonical SMILES for methyl (4S,4aR,8aR)-8,8-dimethoxy-4-methyl-7-oxo-4,8a-dihydro-1H-naphthalene-4a-carboxylate is COC(=O)[C@@]12C=CC(=O)C(OC)(OC)[C@@H]1CC=C[C@@H]2C.
What is the InChIKey of methyl (4S,4aR,8aR)-8,8-dimethoxy-4-methyl-7-oxo-4,8a-dihydro-1H-naphthalene-4a-carboxylate?
The InChIKey is KUHKYYNSJDSZFC-MISXGVKJSA-N. The full InChI is InChI=1S/C15H20O5/c1-10-6-5-7-11-14(10,13(17)18-2)9-8-12(16)15(11,19-3)20-4/h5-6,8-11H,7H2,1-4H3/t10-,11+,14+/m0/s1.
What are the key properties of methyl (4S,4aR,8aR)-8,8-dimethoxy-4-methyl-7-oxo-4,8a-dihydro-1H-naphthalene-4a-carboxylate?
methyl (4S,4aR,8aR)-8,8-dimethoxy-4-methyl-7-oxo-4,8a-dihydro-1H-naphthalene-4a-carboxylate has a molecular weight of 280.32 g/mol, XLogP of 1.49, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (4S,4aR,8aR)-8,8-dimethoxy-4-methyl-7-oxo-4,8a-dihydro-1H-naphthalene-4a-carboxylate is sourced from PubChem (CID 101348302), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).