[(1R,2R,4aR,5R,8aS)-1,4a-dimethyl-6-methylidene-5-[(E)-2-(5-oxo-2H-furan-4-yl)ethenyl]-2-(pyridine-3-carbonyloxy)-3,4,5,7,8,8a-hexahydro-2H-naphthalen-1-yl]methyl pyridine-3-carboxylate

C32H34N2O6 — CID 71712307

IUPAC[(1R,2R,4aR,5R,8aS)-1,4a-dimethyl-6-methylidene-5-[(E)-2-(5-oxo-2H-furan-4-yl)ethenyl]-2-(pyridine-3-carbonyloxy)-3,4,5,7,8,8a-hexahydro-2H-naphthalen-1-yl]methyl pyridine-3-carboxylate
SMILESC=C1CC[C@@H]2[C@](C)(COC(=O)c3cccnc3)[C@H](OC(=O)c3cccnc3)CC[C@@]2(C)[C@@H]1/C=C/C1=CCOC1=O
InChIInChI=1S/C32H34N2O6/c1-21-8-11-26-31(2,25(21)10-9-22-13-17-38-28(22)35)14-12-27(40-30(37)24-7-5-16-34-19-24)32(26,3)20-39-29(36)23-6-4-15-33-18-23/h4-7,9-10,13,15-16,18-19,25-27H,1,8,11-12,14,17,20H2,2-3H3/b10-9+/t25-,26+,27-,31+,32+/m1/s1
InChIKeyJHXNJJHWXFHMIC-JQBVRJHYSA-N
MW542.63 g/mol
LogP5.29
Rot. Bonds7

About [(1R,2R,4aR,5R,8aS)-1,4a-dimethyl-6-methylidene-5-[(E)-2-(5-oxo-2H-furan-4-yl)ethenyl]-2-(pyridine-3-carbonyloxy)-3,4,5,7,8,8a-hexahydro-2H-naphthalen-1-yl]methyl pyridine-3-carboxylate

[(1R,2R,4aR,5R,8aS)-1,4a-dimethyl-6-methylidene-5-[(E)-2-(5-oxo-2H-furan-4-yl)ethenyl]-2-(pyridine-3-carbonyloxy)-3,4,5,7,8,8a-hexahydro-2H-naphthalen-1-yl]methyl pyridine-3-carboxylate (PubChem CID 71712307) has the molecular formula C32H34N2O6 and a molecular weight of 542.63 g/mol. Its IUPAC name is [(1R,2R,4aR,5R,8aS)-1,4a-dimethyl-6-methylidene-5-[(E)-2-(5-oxo-2H-furan-4-yl)ethenyl]-2-(pyridine-3-carbonyloxy)-3,4,5,7,8,8a-hexahydro-2H-naphthalen-1-yl]methyl pyridine-3-carboxylate.

Molecular Properties

Compound Name[(1R,2R,4aR,5R,8aS)-1,4a-dimethyl-6-methylidene-5-[(E)-2-(5-oxo-2H-furan-4-yl)ethenyl]-2-(pyridine-3-carbonyloxy)-3,4,5,7,8,8a-hexahydro-2H-naphthalen-1-yl]methyl pyridine-3-carboxylate
PubChem CID71712307
Molecular FormulaC32H34N2O6
Molecular Weight542.63 g/mol
Exact Mass542.24
IUPAC Name[(1R,2R,4aR,5R,8aS)-1,4a-dimethyl-6-methylidene-5-[(E)-2-(5-oxo-2H-furan-4-yl)ethenyl]-2-(pyridine-3-carbonyloxy)-3,4,5,7,8,8a-hexahydro-2H-naphthalen-1-yl]methyl pyridine-3-carboxylate
SMILESC=C1CC[C@@H]2[C@](C)(COC(=O)c3cccnc3)[C@H](OC(=O)c3cccnc3)CC[C@@]2(C)[C@@H]1/C=C/C1=CCOC1=O
InChIInChI=1S/C32H34N2O6/c1-21-8-11-26-31(2,25(21)10-9-22-13-17-38-28(22)35)14-12-27(40-30(37)24-7-5-16-34-19-24)32(26,3)20-39-29(36)23-6-4-15-33-18-23/h4-7,9-10,13,15-16,18-19,25-27H,1,8,11-12,14,17,20H2,2-3H3/b10-9+/t25-,26+,27-,31+,32+/m1/s1
InChIKeyJHXNJJHWXFHMIC-JQBVRJHYSA-N
XLogP5.29
TPSA104.68 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500542.63
LogP ≤ 55.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze [(1R,2R,4aR,5R,8aS)-1,4a-dimethyl-6-methylidene-5-[(E)-2-(5-oxo-2H-furan-4-yl)ethenyl]-2-(pyridine-3-carbonyloxy)-3,4,5,7,8,8a-hexahydro-2H-naphthalen-1-yl]methyl pyridine-3-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(1R,2R,4aR,5R,8aS)-1,4a-dimethyl-6-methylidene-5-[(E)-2-(5-oxo-2H-furan-4-yl)ethenyl]-2-(pyridine-3-carbonyloxy)-3,4,5,7,8,8a-hexahydro-2H-naphthalen-1-yl]methyl pyridine-3-carboxylate?
The IUPAC name of [(1R,2R,4aR,5R,8aS)-1,4a-dimethyl-6-methylidene-5-[(E)-2-(5-oxo-2H-furan-4-yl)ethenyl]-2-(pyridine-3-carbonyloxy)-3,4,5,7,8,8a-hexahydro-2H-naphthalen-1-yl]methyl pyridine-3-carboxylate (CID 71712307) is [(1R,2R,4aR,5R,8aS)-1,4a-dimethyl-6-methylidene-5-[(E)-2-(5-oxo-2H-furan-4-yl)ethenyl]-2-(pyridine-3-carbonyloxy)-3,4,5,7,8,8a-hexahydro-2H-naphthalen-1-yl]methyl pyridine-3-carboxylate.
What is the SMILES notation for [(1R,2R,4aR,5R,8aS)-1,4a-dimethyl-6-methylidene-5-[(E)-2-(5-oxo-2H-furan-4-yl)ethenyl]-2-(pyridine-3-carbonyloxy)-3,4,5,7,8,8a-hexahydro-2H-naphthalen-1-yl]methyl pyridine-3-carboxylate?
The canonical SMILES for [(1R,2R,4aR,5R,8aS)-1,4a-dimethyl-6-methylidene-5-[(E)-2-(5-oxo-2H-furan-4-yl)ethenyl]-2-(pyridine-3-carbonyloxy)-3,4,5,7,8,8a-hexahydro-2H-naphthalen-1-yl]methyl pyridine-3-carboxylate is C=C1CC[C@@H]2[C@](C)(COC(=O)c3cccnc3)[C@H](OC(=O)c3cccnc3)CC[C@@]2(C)[C@@H]1/C=C/C1=CCOC1=O.
What is the InChIKey of [(1R,2R,4aR,5R,8aS)-1,4a-dimethyl-6-methylidene-5-[(E)-2-(5-oxo-2H-furan-4-yl)ethenyl]-2-(pyridine-3-carbonyloxy)-3,4,5,7,8,8a-hexahydro-2H-naphthalen-1-yl]methyl pyridine-3-carboxylate?
The InChIKey is JHXNJJHWXFHMIC-JQBVRJHYSA-N. The full InChI is InChI=1S/C32H34N2O6/c1-21-8-11-26-31(2,25(21)10-9-22-13-17-38-28(22)35)14-12-27(40-30(37)24-7-5-16-34-19-24)32(26,3)20-39-29(36)23-6-4-15-33-18-23/h4-7,9-10,13,15-16,18-19,25-27H,1,8,11-12,14,17,20H2,2-3H3/b10-9+/t25-,26+,27-,31+,32+/m1/s1.
What are the key properties of [(1R,2R,4aR,5R,8aS)-1,4a-dimethyl-6-methylidene-5-[(E)-2-(5-oxo-2H-furan-4-yl)ethenyl]-2-(pyridine-3-carbonyloxy)-3,4,5,7,8,8a-hexahydro-2H-naphthalen-1-yl]methyl pyridine-3-carboxylate?
[(1R,2R,4aR,5R,8aS)-1,4a-dimethyl-6-methylidene-5-[(E)-2-(5-oxo-2H-furan-4-yl)ethenyl]-2-(pyridine-3-carbonyloxy)-3,4,5,7,8,8a-hexahydro-2H-naphthalen-1-yl]methyl pyridine-3-carboxylate has a molecular weight of 542.63 g/mol, XLogP of 5.29, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,2R,4aR,5R,8aS)-1,4a-dimethyl-6-methylidene-5-[(E)-2-(5-oxo-2H-furan-4-yl)ethenyl]-2-(pyridine-3-carbonyloxy)-3,4,5,7,8,8a-hexahydro-2H-naphthalen-1-yl]methyl pyridine-3-carboxylate is sourced from PubChem (CID 71712307), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).