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

C38H39NO6 — CID 171354917

IUPAC[(1R,2R,4aR,5R)-1,4a-dimethyl-6-methylidene-1-[(2-naphthalen-1-ylacetyl)oxymethyl]-5-[(E)-2-(5-oxo-2H-furan-4-yl)ethenyl]-3,4,5,7,8,8a-hexahydro-2H-naphthalen-2-yl] pyridine-3-carboxylate
SMILESC=C1CCC2[C@](C)(COC(=O)Cc3cccc4ccccc34)[C@H](OC(=O)c3cccnc3)CC[C@@]2(C)[C@@H]1/C=C/C1=CCOC1=O
InChIInChI=1S/C38H39NO6/c1-25-13-16-32-37(2,31(25)15-14-27-18-21-43-35(27)41)19-17-33(45-36(42)29-11-7-20-39-23-29)38(32,3)24-44-34(40)22-28-10-6-9-26-8-4-5-12-30(26)28/h4-12,14-15,18,20,23,31-33H,1,13,16-17,19,21-22,24H2,2-3H3/b15-14+/t31-,32?,33-,37+,38+/m1/s1
InChIKeyQFBPGTRXZNLCKE-ZLIXIVLTSA-N
MW605.73 g/mol
LogP6.97
Rot. Bonds8

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

[(1R,2R,4aR,5R)-1,4a-dimethyl-6-methylidene-1-[(2-naphthalen-1-ylacetyl)oxymethyl]-5-[(E)-2-(5-oxo-2H-furan-4-yl)ethenyl]-3,4,5,7,8,8a-hexahydro-2H-naphthalen-2-yl] pyridine-3-carboxylate (PubChem CID 171354917) has the molecular formula C38H39NO6 and a molecular weight of 605.73 g/mol. Its IUPAC name is [(1R,2R,4aR,5R)-1,4a-dimethyl-6-methylidene-1-[(2-naphthalen-1-ylacetyl)oxymethyl]-5-[(E)-2-(5-oxo-2H-furan-4-yl)ethenyl]-3,4,5,7,8,8a-hexahydro-2H-naphthalen-2-yl] pyridine-3-carboxylate.

Molecular Properties

Compound Name[(1R,2R,4aR,5R)-1,4a-dimethyl-6-methylidene-1-[(2-naphthalen-1-ylacetyl)oxymethyl]-5-[(E)-2-(5-oxo-2H-furan-4-yl)ethenyl]-3,4,5,7,8,8a-hexahydro-2H-naphthalen-2-yl] pyridine-3-carboxylate
PubChem CID171354917
Molecular FormulaC38H39NO6
Molecular Weight605.73 g/mol
Exact Mass605.28
IUPAC Name[(1R,2R,4aR,5R)-1,4a-dimethyl-6-methylidene-1-[(2-naphthalen-1-ylacetyl)oxymethyl]-5-[(E)-2-(5-oxo-2H-furan-4-yl)ethenyl]-3,4,5,7,8,8a-hexahydro-2H-naphthalen-2-yl] pyridine-3-carboxylate
SMILESC=C1CCC2[C@](C)(COC(=O)Cc3cccc4ccccc34)[C@H](OC(=O)c3cccnc3)CC[C@@]2(C)[C@@H]1/C=C/C1=CCOC1=O
InChIInChI=1S/C38H39NO6/c1-25-13-16-32-37(2,31(25)15-14-27-18-21-43-35(27)41)19-17-33(45-36(42)29-11-7-20-39-23-29)38(32,3)24-44-34(40)22-28-10-6-9-26-8-4-5-12-30(26)28/h4-12,14-15,18,20,23,31-33H,1,13,16-17,19,21-22,24H2,2-3H3/b15-14+/t31-,32?,33-,37+,38+/m1/s1
InChIKeyQFBPGTRXZNLCKE-ZLIXIVLTSA-N
XLogP6.97
TPSA91.79 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500605.73
LogP ≤ 56.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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)-1,4a-dimethyl-6-methylidene-1-[(2-naphthalen-1-ylacetyl)oxymethyl]-5-[(E)-2-(5-oxo-2H-furan-4-yl)ethenyl]-3,4,5,7,8,8a-hexahydro-2H-naphthalen-2-yl] pyridine-3-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(1R,2R,4aR,5R)-1,4a-dimethyl-6-methylidene-1-[(2-naphthalen-1-ylacetyl)oxymethyl]-5-[(E)-2-(5-oxo-2H-furan-4-yl)ethenyl]-3,4,5,7,8,8a-hexahydro-2H-naphthalen-2-yl] pyridine-3-carboxylate?
The IUPAC name of [(1R,2R,4aR,5R)-1,4a-dimethyl-6-methylidene-1-[(2-naphthalen-1-ylacetyl)oxymethyl]-5-[(E)-2-(5-oxo-2H-furan-4-yl)ethenyl]-3,4,5,7,8,8a-hexahydro-2H-naphthalen-2-yl] pyridine-3-carboxylate (CID 171354917) is [(1R,2R,4aR,5R)-1,4a-dimethyl-6-methylidene-1-[(2-naphthalen-1-ylacetyl)oxymethyl]-5-[(E)-2-(5-oxo-2H-furan-4-yl)ethenyl]-3,4,5,7,8,8a-hexahydro-2H-naphthalen-2-yl] pyridine-3-carboxylate.
What is the SMILES notation for [(1R,2R,4aR,5R)-1,4a-dimethyl-6-methylidene-1-[(2-naphthalen-1-ylacetyl)oxymethyl]-5-[(E)-2-(5-oxo-2H-furan-4-yl)ethenyl]-3,4,5,7,8,8a-hexahydro-2H-naphthalen-2-yl] pyridine-3-carboxylate?
The canonical SMILES for [(1R,2R,4aR,5R)-1,4a-dimethyl-6-methylidene-1-[(2-naphthalen-1-ylacetyl)oxymethyl]-5-[(E)-2-(5-oxo-2H-furan-4-yl)ethenyl]-3,4,5,7,8,8a-hexahydro-2H-naphthalen-2-yl] pyridine-3-carboxylate is C=C1CCC2[C@](C)(COC(=O)Cc3cccc4ccccc34)[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)-1,4a-dimethyl-6-methylidene-1-[(2-naphthalen-1-ylacetyl)oxymethyl]-5-[(E)-2-(5-oxo-2H-furan-4-yl)ethenyl]-3,4,5,7,8,8a-hexahydro-2H-naphthalen-2-yl] pyridine-3-carboxylate?
The InChIKey is QFBPGTRXZNLCKE-ZLIXIVLTSA-N. The full InChI is InChI=1S/C38H39NO6/c1-25-13-16-32-37(2,31(25)15-14-27-18-21-43-35(27)41)19-17-33(45-36(42)29-11-7-20-39-23-29)38(32,3)24-44-34(40)22-28-10-6-9-26-8-4-5-12-30(26)28/h4-12,14-15,18,20,23,31-33H,1,13,16-17,19,21-22,24H2,2-3H3/b15-14+/t31-,32?,33-,37+,38+/m1/s1.
What are the key properties of [(1R,2R,4aR,5R)-1,4a-dimethyl-6-methylidene-1-[(2-naphthalen-1-ylacetyl)oxymethyl]-5-[(E)-2-(5-oxo-2H-furan-4-yl)ethenyl]-3,4,5,7,8,8a-hexahydro-2H-naphthalen-2-yl] pyridine-3-carboxylate?
[(1R,2R,4aR,5R)-1,4a-dimethyl-6-methylidene-1-[(2-naphthalen-1-ylacetyl)oxymethyl]-5-[(E)-2-(5-oxo-2H-furan-4-yl)ethenyl]-3,4,5,7,8,8a-hexahydro-2H-naphthalen-2-yl] pyridine-3-carboxylate has a molecular weight of 605.73 g/mol, XLogP of 6.97, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,2R,4aR,5R)-1,4a-dimethyl-6-methylidene-1-[(2-naphthalen-1-ylacetyl)oxymethyl]-5-[(E)-2-(5-oxo-2H-furan-4-yl)ethenyl]-3,4,5,7,8,8a-hexahydro-2H-naphthalen-2-yl] pyridine-3-carboxylate is sourced from PubChem (CID 171354917), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).