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

C26H39NO5 — CID 162996604

IUPACmethyl (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
SMILESC=C1CC[C@@H]2[C@](C)(CCC[C@]2(C)C(=O)OC)[C@@H]1CCc1ccoc1CNCC(=O)OCC
InChIInChI=1S/C26H39NO5/c1-6-31-23(28)17-27-16-21-19(12-15-32-21)9-10-20-18(2)8-11-22-25(20,3)13-7-14-26(22,4)24(29)30-5/h12,15,20,22,27H,2,6-11,13-14,16-17H2,1,3-5H3/t20-,22-,25-,26+/m1/s1
InChIKeyTXNXNEYQTWNEIP-XPLBRSQRSA-N
MW445.60 g/mol
LogP4.82
Rot. Bonds9

About 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

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 (PubChem CID 162996604) has the molecular formula C26H39NO5 and a molecular weight of 445.60 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Namemethyl (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
PubChem CID162996604
Molecular FormulaC26H39NO5
Molecular Weight445.60 g/mol
Exact Mass445.28
IUPAC Namemethyl (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
SMILESC=C1CC[C@@H]2[C@](C)(CCC[C@]2(C)C(=O)OC)[C@@H]1CCc1ccoc1CNCC(=O)OCC
InChIInChI=1S/C26H39NO5/c1-6-31-23(28)17-27-16-21-19(12-15-32-21)9-10-20-18(2)8-11-22-25(20,3)13-7-14-26(22,4)24(29)30-5/h12,15,20,22,27H,2,6-11,13-14,16-17H2,1,3-5H3/t20-,22-,25-,26+/m1/s1
InChIKeyTXNXNEYQTWNEIP-XPLBRSQRSA-N
XLogP4.82
TPSA77.77 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
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 (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 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 (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 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)-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 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,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 (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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is C=C1CC[C@@H]2[C@](C)(CCC[C@]2(C)C(=O)OC)[C@@H]1CCc1ccoc1CNCC(=O)OCC.
What is the InChIKey of 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?
The InChIKey is TXNXNEYQTWNEIP-XPLBRSQRSA-N. The full InChI is InChI=1S/C26H39NO5/c1-6-31-23(28)17-27-16-21-19(12-15-32-21)9-10-20-18(2)8-11-22-25(20,3)13-7-14-26(22,4)24(29)30-5/h12,15,20,22,27H,2,6-11,13-14,16-17H2,1,3-5H3/t20-,22-,25-,26+/m1/s1.
What are the key properties of 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?
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 has a molecular weight of 445.60 g/mol, XLogP of 4.82, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 162996604), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).