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

C14H18O5 — CID 101348301

IUPACmethyl (4aR,8aS)-8,8-dimethoxy-7-oxo-4,8a-dihydro-1H-naphthalene-4a-carboxylate
SMILESCOC(=O)[C@]12C=CC(=O)C(OC)(OC)[C@H]1CC=CC2
InChIInChI=1S/C14H18O5/c1-17-12(16)13-8-5-4-6-10(13)14(18-2,19-3)11(15)7-9-13/h4-5,7,9-10H,6,8H2,1-3H3/t10-,13+/m0/s1
InChIKeyUZCMWZFJOWNFRC-GXFFZTMASA-N
MW266.29 g/mol
LogP1.24
Rot. Bonds3

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

methyl (4aR,8aS)-8,8-dimethoxy-7-oxo-4,8a-dihydro-1H-naphthalene-4a-carboxylate (PubChem CID 101348301) has the molecular formula C14H18O5 and a molecular weight of 266.29 g/mol. Its IUPAC name is methyl (4aR,8aS)-8,8-dimethoxy-7-oxo-4,8a-dihydro-1H-naphthalene-4a-carboxylate.

Molecular Properties

Compound Namemethyl (4aR,8aS)-8,8-dimethoxy-7-oxo-4,8a-dihydro-1H-naphthalene-4a-carboxylate
PubChem CID101348301
Molecular FormulaC14H18O5
Molecular Weight266.29 g/mol
Exact Mass266.12
IUPAC Namemethyl (4aR,8aS)-8,8-dimethoxy-7-oxo-4,8a-dihydro-1H-naphthalene-4a-carboxylate
SMILESCOC(=O)[C@]12C=CC(=O)C(OC)(OC)[C@H]1CC=CC2
InChIInChI=1S/C14H18O5/c1-17-12(16)13-8-5-4-6-10(13)14(18-2,19-3)11(15)7-9-13/h4-5,7,9-10H,6,8H2,1-3H3/t10-,13+/m0/s1
InChIKeyUZCMWZFJOWNFRC-GXFFZTMASA-N
XLogP1.24
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.29
LogP ≤ 51.24
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'}

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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
methyl 2-(7-methoxy-8a-methyl-5,8-dioxo-4,4a-dihydro-1H-naphthalen-1-yl)acetate
CID 336219
(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
(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
methyl (1R,4R,8S,12R)-1-methoxy-11-oxo-2-oxatricyclo[6.3.1.04,12]dodeca-5,9-diene-8-carboxylate
CID 10849186

Frequently Asked Questions

What is the IUPAC name of methyl (4aR,8aS)-8,8-dimethoxy-7-oxo-4,8a-dihydro-1H-naphthalene-4a-carboxylate?
The IUPAC name of methyl (4aR,8aS)-8,8-dimethoxy-7-oxo-4,8a-dihydro-1H-naphthalene-4a-carboxylate (CID 101348301) is methyl (4aR,8aS)-8,8-dimethoxy-7-oxo-4,8a-dihydro-1H-naphthalene-4a-carboxylate.
What is the SMILES notation for methyl (4aR,8aS)-8,8-dimethoxy-7-oxo-4,8a-dihydro-1H-naphthalene-4a-carboxylate?
The canonical SMILES for methyl (4aR,8aS)-8,8-dimethoxy-7-oxo-4,8a-dihydro-1H-naphthalene-4a-carboxylate is COC(=O)[C@]12C=CC(=O)C(OC)(OC)[C@H]1CC=CC2.
What is the InChIKey of methyl (4aR,8aS)-8,8-dimethoxy-7-oxo-4,8a-dihydro-1H-naphthalene-4a-carboxylate?
The InChIKey is UZCMWZFJOWNFRC-GXFFZTMASA-N. The full InChI is InChI=1S/C14H18O5/c1-17-12(16)13-8-5-4-6-10(13)14(18-2,19-3)11(15)7-9-13/h4-5,7,9-10H,6,8H2,1-3H3/t10-,13+/m0/s1.
What are the key properties of methyl (4aR,8aS)-8,8-dimethoxy-7-oxo-4,8a-dihydro-1H-naphthalene-4a-carboxylate?
methyl (4aR,8aS)-8,8-dimethoxy-7-oxo-4,8a-dihydro-1H-naphthalene-4a-carboxylate has a molecular weight of 266.29 g/mol, XLogP of 1.24, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (4aR,8aS)-8,8-dimethoxy-7-oxo-4,8a-dihydro-1H-naphthalene-4a-carboxylate is sourced from PubChem (CID 101348301), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).