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

C31H41NO5 — CID 40872341

IUPACmethyl (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
SMILESC=C1CC[C@@H]2[C@](C)(CCC[C@]2(C)C(=O)OC)[C@H]1CCc1ccoc1CN(C)C(=O)c1ccc(OC)cc1
InChIInChI=1S/C31H41NO5/c1-21-8-15-27-30(2,17-7-18-31(27,3)29(34)36-6)25(21)14-11-22-16-19-37-26(22)20-32(4)28(33)23-9-12-24(35-5)13-10-23/h9-10,12-13,16,19,25,27H,1,7-8,11,14-15,17-18,20H2,2-6H3/t25-,27+,30+,31-/m0/s1
InChIKeyMOVBUDQPVJFVRW-FJXGDJEOSA-N
MW507.67 g/mol
LogP6.44
Rot. Bonds8

About 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

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 (PubChem CID 40872341) has the molecular formula C31H41NO5 and a molecular weight of 507.67 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Namemethyl (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
PubChem CID40872341
Molecular FormulaC31H41NO5
Molecular Weight507.67 g/mol
Exact Mass507.30
IUPAC Namemethyl (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
SMILESC=C1CC[C@@H]2[C@](C)(CCC[C@]2(C)C(=O)OC)[C@H]1CCc1ccoc1CN(C)C(=O)c1ccc(OC)cc1
InChIInChI=1S/C31H41NO5/c1-21-8-15-27-30(2,17-7-18-31(27,3)29(34)36-6)25(21)14-11-22-16-19-37-26(22)20-32(4)28(33)23-9-12-24(35-5)13-10-23/h9-10,12-13,16,19,25,27H,1,7-8,11,14-15,17-18,20H2,2-6H3/t25-,27+,30+,31-/m0/s1
InChIKeyMOVBUDQPVJFVRW-FJXGDJEOSA-N
XLogP6.44
TPSA68.98 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500507.67
LogP ≤ 56.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is C=C1CC[C@@H]2[C@](C)(CCC[C@]2(C)C(=O)OC)[C@H]1CCc1ccoc1CN(C)C(=O)c1ccc(OC)cc1.
What is the InChIKey of 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?
The InChIKey is MOVBUDQPVJFVRW-FJXGDJEOSA-N. The full InChI is InChI=1S/C31H41NO5/c1-21-8-15-27-30(2,17-7-18-31(27,3)29(34)36-6)25(21)14-11-22-16-19-37-26(22)20-32(4)28(33)23-9-12-24(35-5)13-10-23/h9-10,12-13,16,19,25,27H,1,7-8,11,14-15,17-18,20H2,2-6H3/t25-,27+,30+,31-/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 507.67 g/mol, XLogP of 6.44, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 40872341), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).