methyl (1S,4aR,5S)-5-[2-[2-[(dimethylamino)methyl]furan-3-yl]ethyl]-1,4a-dimethyl-6-methylidene-3,4,5,7,8,8a-hexahydro-2H-naphthalene-1-carboxylate;oxalic acid

C26H39NO7 — CID 52993814

IUPACmethyl (1S,4aR,5S)-5-[2-[2-[(dimethylamino)methyl]furan-3-yl]ethyl]-1,4a-dimethyl-6-methylidene-3,4,5,7,8,8a-hexahydro-2H-naphthalene-1-carboxylate;oxalic acid
SMILESC=C1CCC2[C@](C)(CCC[C@]2(C)C(=O)OC)[C@H]1CCc1ccoc1CN(C)C.O=C(O)C(=O)O
InChIInChI=1S/C24H37NO3.C2H2O4/c1-17-8-11-21-23(2,13-7-14-24(21,3)22(26)27-6)19(17)10-9-18-12-15-28-20(18)16-25(4)5;3-1(4)2(5)6/h12,15,19,21H,1,7-11,13-14,16H2,2-6H3;(H,3,4)(H,5,6)/t19-,21?,23+,24-;/m0./s1
InChIKeyLFOVHRTVJZEBIK-CGLQPVKHSA-N
MW477.60 g/mol
LogP4.38
Rot. Bonds6

About methyl (1S,4aR,5S)-5-[2-[2-[(dimethylamino)methyl]furan-3-yl]ethyl]-1,4a-dimethyl-6-methylidene-3,4,5,7,8,8a-hexahydro-2H-naphthalene-1-carboxylate;oxalic acid

methyl (1S,4aR,5S)-5-[2-[2-[(dimethylamino)methyl]furan-3-yl]ethyl]-1,4a-dimethyl-6-methylidene-3,4,5,7,8,8a-hexahydro-2H-naphthalene-1-carboxylate;oxalic acid (PubChem CID 52993814) has the molecular formula C26H39NO7 and a molecular weight of 477.60 g/mol. Its IUPAC name is methyl (1S,4aR,5S)-5-[2-[2-[(dimethylamino)methyl]furan-3-yl]ethyl]-1,4a-dimethyl-6-methylidene-3,4,5,7,8,8a-hexahydro-2H-naphthalene-1-carboxylate;oxalic acid.

Molecular Properties

Compound Namemethyl (1S,4aR,5S)-5-[2-[2-[(dimethylamino)methyl]furan-3-yl]ethyl]-1,4a-dimethyl-6-methylidene-3,4,5,7,8,8a-hexahydro-2H-naphthalene-1-carboxylate;oxalic acid
PubChem CID52993814
Molecular FormulaC26H39NO7
Molecular Weight477.60 g/mol
Exact Mass477.27
IUPAC Namemethyl (1S,4aR,5S)-5-[2-[2-[(dimethylamino)methyl]furan-3-yl]ethyl]-1,4a-dimethyl-6-methylidene-3,4,5,7,8,8a-hexahydro-2H-naphthalene-1-carboxylate;oxalic acid
SMILESC=C1CCC2[C@](C)(CCC[C@]2(C)C(=O)OC)[C@H]1CCc1ccoc1CN(C)C.O=C(O)C(=O)O
InChIInChI=1S/C24H37NO3.C2H2O4/c1-17-8-11-21-23(2,13-7-14-24(21,3)22(26)27-6)19(17)10-9-18-12-15-28-20(18)16-25(4)5;3-1(4)2(5)6/h12,15,19,21H,1,7-11,13-14,16H2,2-6H3;(H,3,4)(H,5,6)/t19-,21?,23+,24-;/m0./s1
InChIKeyLFOVHRTVJZEBIK-CGLQPVKHSA-N
XLogP4.38
TPSA117.28 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500477.60
LogP ≤ 54.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze methyl (1S,4aR,5S)-5-[2-[2-[(dimethylamino)methyl]furan-3-yl]ethyl]-1,4a-dimethyl-6-methylidene-3,4,5,7,8,8a-hexahydro-2H-naphthalene-1-carboxylate;oxalic acid with MolForge

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Related Compounds

methyl 5-[2-[2-(aminomethyl)furan-3-yl]ethyl]-1,4a-dimethyl-6-methylidene-3,4,5,7,8,8a-hexahydro-2H-naphthalene-1-carboxylate
CID 3811230
methyl (1S,4aR,5S,8aR)-5-[2-[2-[[(4-methoxybenzoyl)-methylamino]methyl]furan-3-yl]ethyl]-1,4a-dimethyl-6-methylidene-3,4,5,7,8,8a-hexahydro-2H-naphthalene-1-carboxylate
CID 40872341
methyl (1S,4aR,5S,8aR)-5-[2-[2-(acetyloxymethyl)furan-3-yl]ethyl]-1,4a-dimethyl-6-methylidene-3,4,5,7,8,8a-hexahydro-2H-naphthalene-1-carboxylate
CID 7087947
methyl (4aR,5S)-5-[2-[2-(benzoyloxymethyl)furan-3-yl]ethyl]-1,4a-dimethyl-6-methylidene-3,4,5,7,8,8a-hexahydro-2H-naphthalene-1-carboxylate
CID 44656472
methyl (1S,4aR,5R,8aR)-5-[2-[2-[[(2-ethoxy-2-oxoethyl)amino]methyl]furan-3-yl]ethyl]-1,4a-dimethyl-6-methylidene-3,4,5,7,8,8a-hexahydro-2H-naphthalene-1-carboxylate
CID 162996604
methyl 1,4a-dimethyl-6-methylidene-5-[2-[2-[(4-methylpiperidin-1-yl)methyl]furan-3-yl]ethyl]-3,4,5,7,8,8a-hexahydro-2H-naphthalene-1-carboxylate
CID 3462739
methyl (4aR,5S)-5-[2-[2-[[(1-methoxy-1-oxopropan-2-yl)amino]methyl]furan-3-yl]ethyl]-1,4a-dimethyl-6-methylidene-3,4,5,7,8,8a-hexahydro-2H-naphthalene-1-carboxylate
CID 44658039
methyl (1R,4aR,5S,8aR)-5-[2-[2-[[[(2R)-1-methoxy-1-oxopropan-2-yl]amino]methyl]furan-3-yl]ethyl]-1,4a-dimethyl-6-methylidene-3,4,5,7,8,8a-hexahydro-2H-naphthalene-1-carboxylate
CID 51667280
methyl (1S,4aR,5S,8aS)-1,4a-dimethyl-6-methylidene-5-[2-[2-(morpholin-4-ium-4-ylmethyl)furan-3-yl]ethyl]-3,4,5,7,8,8a-hexahydro-2H-naphthalene-1-carboxylate
CID 11874739
benzyl-[[3-[2-(5-methoxycarbonyl-5,8a-dimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl)ethyl]furan-2-yl]methyl]-dimethylazanium chloride
CID 44661854
benzyl-[[3-[2-[(5S)-5-methoxycarbonyl-5,8a-dimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]ethyl]furan-2-yl]methyl]-dimethylazanium chloride
CID 52993897
methyl 1,4a-dimethyl-5-[2-[2-[(4-methylbenzoyl)oxymethyl]furan-3-yl]ethyl]-6-methylidene-3,4,5,7,8,8a-hexahydro-2H-naphthalene-1-carboxylate
CID 3717643

Frequently Asked Questions

What is the IUPAC name of methyl (1S,4aR,5S)-5-[2-[2-[(dimethylamino)methyl]furan-3-yl]ethyl]-1,4a-dimethyl-6-methylidene-3,4,5,7,8,8a-hexahydro-2H-naphthalene-1-carboxylate;oxalic acid?
The IUPAC name of methyl (1S,4aR,5S)-5-[2-[2-[(dimethylamino)methyl]furan-3-yl]ethyl]-1,4a-dimethyl-6-methylidene-3,4,5,7,8,8a-hexahydro-2H-naphthalene-1-carboxylate;oxalic acid (CID 52993814) is methyl (1S,4aR,5S)-5-[2-[2-[(dimethylamino)methyl]furan-3-yl]ethyl]-1,4a-dimethyl-6-methylidene-3,4,5,7,8,8a-hexahydro-2H-naphthalene-1-carboxylate;oxalic acid.
What is the SMILES notation for methyl (1S,4aR,5S)-5-[2-[2-[(dimethylamino)methyl]furan-3-yl]ethyl]-1,4a-dimethyl-6-methylidene-3,4,5,7,8,8a-hexahydro-2H-naphthalene-1-carboxylate;oxalic acid?
The canonical SMILES for methyl (1S,4aR,5S)-5-[2-[2-[(dimethylamino)methyl]furan-3-yl]ethyl]-1,4a-dimethyl-6-methylidene-3,4,5,7,8,8a-hexahydro-2H-naphthalene-1-carboxylate;oxalic acid is C=C1CCC2[C@](C)(CCC[C@]2(C)C(=O)OC)[C@H]1CCc1ccoc1CN(C)C.O=C(O)C(=O)O.
What is the InChIKey of methyl (1S,4aR,5S)-5-[2-[2-[(dimethylamino)methyl]furan-3-yl]ethyl]-1,4a-dimethyl-6-methylidene-3,4,5,7,8,8a-hexahydro-2H-naphthalene-1-carboxylate;oxalic acid?
The InChIKey is LFOVHRTVJZEBIK-CGLQPVKHSA-N. The full InChI is InChI=1S/C24H37NO3.C2H2O4/c1-17-8-11-21-23(2,13-7-14-24(21,3)22(26)27-6)19(17)10-9-18-12-15-28-20(18)16-25(4)5;3-1(4)2(5)6/h12,15,19,21H,1,7-11,13-14,16H2,2-6H3;(H,3,4)(H,5,6)/t19-,21?,23+,24-;/m0./s1.
What are the key properties of methyl (1S,4aR,5S)-5-[2-[2-[(dimethylamino)methyl]furan-3-yl]ethyl]-1,4a-dimethyl-6-methylidene-3,4,5,7,8,8a-hexahydro-2H-naphthalene-1-carboxylate;oxalic acid?
methyl (1S,4aR,5S)-5-[2-[2-[(dimethylamino)methyl]furan-3-yl]ethyl]-1,4a-dimethyl-6-methylidene-3,4,5,7,8,8a-hexahydro-2H-naphthalene-1-carboxylate;oxalic acid has a molecular weight of 477.60 g/mol, XLogP of 4.38, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (1S,4aR,5S)-5-[2-[2-[(dimethylamino)methyl]furan-3-yl]ethyl]-1,4a-dimethyl-6-methylidene-3,4,5,7,8,8a-hexahydro-2H-naphthalene-1-carboxylate;oxalic acid is sourced from PubChem (CID 52993814), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).