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

C26H39NO5 — CID 51667280

IUPACmethyl (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
SMILESC=C1CC[C@@H]2[C@](C)(CCC[C@@]2(C)C(=O)OC)[C@H]1CCc1ccoc1CN[C@H](C)C(=O)OC
InChIInChI=1S/C26H39NO5/c1-17-8-11-22-25(3,13-7-14-26(22,4)24(29)31-6)20(17)10-9-19-12-15-32-21(19)16-27-18(2)23(28)30-5/h12,15,18,20,22,27H,1,7-11,13-14,16H2,2-6H3/t18-,20+,22-,25-,26-/m1/s1
InChIKeyDCXYEWBJSCNEGI-UCIPEQHQSA-N
MW445.60 g/mol
LogP4.82
Rot. Bonds8

About 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

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 (PubChem CID 51667280) has the molecular formula C26H39NO5 and a molecular weight of 445.60 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Namemethyl (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
PubChem CID51667280
Molecular FormulaC26H39NO5
Molecular Weight445.60 g/mol
Exact Mass445.28
IUPAC Namemethyl (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
SMILESC=C1CC[C@@H]2[C@](C)(CCC[C@@]2(C)C(=O)OC)[C@H]1CCc1ccoc1CN[C@H](C)C(=O)OC
InChIInChI=1S/C26H39NO5/c1-17-8-11-22-25(3,13-7-14-26(22,4)24(29)31-6)20(17)10-9-19-12-15-32-21(19)16-27-18(2)23(28)30-5/h12,15,18,20,22,27H,1,7-11,13-14,16H2,2-6H3/t18-,20+,22-,25-,26-/m1/s1
InChIKeyDCXYEWBJSCNEGI-UCIPEQHQSA-N
XLogP4.82
TPSA77.77 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.60
LogP ≤ 54.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 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 with MolForge

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Related Compounds

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 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 5-[2-[2-[[(1-methoxy-1-oxo-3-phenylpropan-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 3727721
methyl (1S,4aR,5S,8aR)-5-[2-[2-[[[(2R)-1-methoxy-1-oxo-3-phenylpropan-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 40818757
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,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 (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 (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 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 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 (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 (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

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is C=C1CC[C@@H]2[C@](C)(CCC[C@@]2(C)C(=O)OC)[C@H]1CCc1ccoc1CN[C@H](C)C(=O)OC.
What is the InChIKey of 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?
The InChIKey is DCXYEWBJSCNEGI-UCIPEQHQSA-N. The full InChI is InChI=1S/C26H39NO5/c1-17-8-11-22-25(3,13-7-14-26(22,4)24(29)31-6)20(17)10-9-19-12-15-32-21(19)16-27-18(2)23(28)30-5/h12,15,18,20,22,27H,1,7-11,13-14,16H2,2-6H3/t18-,20+,22-,25-,26-/m1/s1.
What are the key properties of 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?
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 has a molecular weight of 445.60 g/mol, XLogP of 4.82, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 51667280), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).