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

C16H22O6 — CID 11197654

IUPACmethyl (4aS,8aR)-6,8,8-trimethoxy-3-methyl-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)C2
InChIInChI=1S/C16H22O6/c1-10-6-7-12-15(8-10,14(18)20-3)9-11(19-2)13(17)16(12,21-4)22-5/h6,9,12H,7-8H2,1-5H3/t12-,15+/m1/s1
InChIKeyCQORRMGAMJQDNK-DOMZBBRYSA-N
MW310.35 g/mol
LogP1.60
Rot. Bonds4

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

methyl (4aS,8aR)-6,8,8-trimethoxy-3-methyl-7-oxo-4,8a-dihydro-1H-naphthalene-4a-carboxylate (PubChem CID 11197654) has the molecular formula C16H22O6 and a molecular weight of 310.35 g/mol. Its IUPAC name is methyl (4aS,8aR)-6,8,8-trimethoxy-3-methyl-7-oxo-4,8a-dihydro-1H-naphthalene-4a-carboxylate.

Molecular Properties

Compound Namemethyl (4aS,8aR)-6,8,8-trimethoxy-3-methyl-7-oxo-4,8a-dihydro-1H-naphthalene-4a-carboxylate
PubChem CID11197654
Molecular FormulaC16H22O6
Molecular Weight310.35 g/mol
Exact Mass310.14
IUPAC Namemethyl (4aS,8aR)-6,8,8-trimethoxy-3-methyl-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)C2
InChIInChI=1S/C16H22O6/c1-10-6-7-12-15(8-10,14(18)20-3)9-11(19-2)13(17)16(12,21-4)22-5/h6,9,12H,7-8H2,1-5H3/t12-,15+/m1/s1
InChIKeyCQORRMGAMJQDNK-DOMZBBRYSA-N
XLogP1.60
TPSA71.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.35
LogP ≤ 51.60
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-3-methyl-7-oxo-4,8a-dihydro-1H-naphthalene-4a-carboxylate with MolForge

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Related Compounds

[(1r,4As,8ar)-7-methoxy-2,8a-dimethyl-5,8-dioxo-1,4,4a,5,8,8a-hexahydronaphthalen-1-yl]acetic acid
CID 190770
2-((1R,4aR,8aR)-7-Methoxy-2,8a-dimethyl-5,8-dioxo-4,4a-dihydro-1H-naphthalen-1-yl)acetic acid
CID 190773
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)-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 (4aS,8aR)-6,8,8-trimethoxy-7-oxo-3-trimethylsilyloxy-4,8a-dihydro-1H-naphthalene-4a-carboxylate
CID 10872700
2-(7-methoxy-2,8a-dimethyl-5,8-dioxo-4,4a-dihydro-1H-naphthalen-1-yl)acetic acid
CID 53463441
methyl 2-[(1S,4aR,8aS)-7-methoxy-8a-methyl-5,8-dioxo-4,4a-dihydro-1H-naphthalen-1-yl]acetate
CID 92266086

Frequently Asked Questions

What is the IUPAC name of methyl (4aS,8aR)-6,8,8-trimethoxy-3-methyl-7-oxo-4,8a-dihydro-1H-naphthalene-4a-carboxylate?
The IUPAC name of methyl (4aS,8aR)-6,8,8-trimethoxy-3-methyl-7-oxo-4,8a-dihydro-1H-naphthalene-4a-carboxylate (CID 11197654) is methyl (4aS,8aR)-6,8,8-trimethoxy-3-methyl-7-oxo-4,8a-dihydro-1H-naphthalene-4a-carboxylate.
What is the SMILES notation for methyl (4aS,8aR)-6,8,8-trimethoxy-3-methyl-7-oxo-4,8a-dihydro-1H-naphthalene-4a-carboxylate?
The canonical SMILES for methyl (4aS,8aR)-6,8,8-trimethoxy-3-methyl-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)C2.
What is the InChIKey of methyl (4aS,8aR)-6,8,8-trimethoxy-3-methyl-7-oxo-4,8a-dihydro-1H-naphthalene-4a-carboxylate?
The InChIKey is CQORRMGAMJQDNK-DOMZBBRYSA-N. The full InChI is InChI=1S/C16H22O6/c1-10-6-7-12-15(8-10,14(18)20-3)9-11(19-2)13(17)16(12,21-4)22-5/h6,9,12H,7-8H2,1-5H3/t12-,15+/m1/s1.
What are the key properties of methyl (4aS,8aR)-6,8,8-trimethoxy-3-methyl-7-oxo-4,8a-dihydro-1H-naphthalene-4a-carboxylate?
methyl (4aS,8aR)-6,8,8-trimethoxy-3-methyl-7-oxo-4,8a-dihydro-1H-naphthalene-4a-carboxylate has a molecular weight of 310.35 g/mol, XLogP of 1.60, 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-3-methyl-7-oxo-4,8a-dihydro-1H-naphthalene-4a-carboxylate is sourced from PubChem (CID 11197654), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).