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

C26H40NO4+ — CID 11874739

IUPACmethyl (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
SMILESC=C1CC[C@H]2[C@](C)(CCC[C@]2(C)C(=O)OC)[C@H]1CCc1ccoc1C[NH+]1CCOCC1
InChIInChI=1S/C26H39NO4/c1-19-6-9-23-25(2,11-5-12-26(23,3)24(28)29-4)21(19)8-7-20-10-15-31-22(20)18-27-13-16-30-17-14-27/h10,15,21,23H,1,5-9,11-14,16-18H2,2-4H3/p+1/t21-,23-,25+,26-/m0/s1
InChIKeyNEHOOTOVVLNUDJ-CWMWJYQDSA-O
MW430.61 g/mol
LogP3.58
Rot. Bonds6

About 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

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 (PubChem CID 11874739) has the molecular formula C26H40NO4+ and a molecular weight of 430.61 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Namemethyl (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
PubChem CID11874739
Molecular FormulaC26H40NO4+
Molecular Weight430.61 g/mol
Exact Mass430.30
IUPAC Namemethyl (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
SMILESC=C1CC[C@H]2[C@](C)(CCC[C@]2(C)C(=O)OC)[C@H]1CCc1ccoc1C[NH+]1CCOCC1
InChIInChI=1S/C26H39NO4/c1-19-6-9-23-25(2,11-5-12-26(23,3)24(28)29-4)21(19)8-7-20-10-15-31-22(20)18-27-13-16-30-17-14-27/h10,15,21,23H,1,5-9,11-14,16-18H2,2-4H3/p+1/t21-,23-,25+,26-/m0/s1
InChIKeyNEHOOTOVVLNUDJ-CWMWJYQDSA-O
XLogP3.58
TPSA53.11 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.61
LogP ≤ 53.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 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 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-(acetyloxymethyl)furan-3-yl]ethyl]-1,4a-dimethyl-6-methylidene-3,4,5,7,8,8a-hexahydro-2H-naphthalene-1-carboxylate
CID 7087947
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
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 (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 (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 (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 (4aR,5S)-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 44655900
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
methyl (1R,4aR,5S,8aR)-1,4a-dimethyl-6-methylidene-5-[2-[2-[[(2S)-2-methylpiperidin-1-yl]methyl]furan-3-yl]ethyl]-3,4,5,7,8,8a-hexahydro-2H-naphthalene-1-carboxylate
CID 40962506
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

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is C=C1CC[C@H]2[C@](C)(CCC[C@]2(C)C(=O)OC)[C@H]1CCc1ccoc1C[NH+]1CCOCC1.
What is the InChIKey of 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?
The InChIKey is NEHOOTOVVLNUDJ-CWMWJYQDSA-O. The full InChI is InChI=1S/C26H39NO4/c1-19-6-9-23-25(2,11-5-12-26(23,3)24(28)29-4)21(19)8-7-20-10-15-31-22(20)18-27-13-16-30-17-14-27/h10,15,21,23H,1,5-9,11-14,16-18H2,2-4H3/p+1/t21-,23-,25+,26-/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 430.61 g/mol, XLogP of 3.58, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 11874739), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).