[(1R,2S,3R,4R,4aS,8aR)-1,3-dihydroxy-3,4,8,8a-tetramethyl-4-[(E)-2-(5-oxo-2H-furan-3-yl)ethenyl]-2,4a,5,6-tetrahydro-1H-naphthalen-2-yl] pyridine-3-carboxylate

C26H31NO6 — CID 44556879

IUPAC[(1R,2S,3R,4R,4aS,8aR)-1,3-dihydroxy-3,4,8,8a-tetramethyl-4-[(E)-2-(5-oxo-2H-furan-3-yl)ethenyl]-2,4a,5,6-tetrahydro-1H-naphthalen-2-yl] pyridine-3-carboxylate
SMILESCC1=CCC[C@H]2[C@@]1(C)[C@@H](O)[C@H](OC(=O)c1cccnc1)[C@](C)(O)[C@]2(C)/C=C/C1=CC(=O)OC1
InChIInChI=1S/C26H31NO6/c1-16-7-5-9-19-24(2,11-10-17-13-20(28)32-15-17)26(4,31)22(21(29)25(16,19)3)33-23(30)18-8-6-12-27-14-18/h6-8,10-14,19,21-22,29,31H,5,9,15H2,1-4H3/b11-10+/t19-,21+,22+,24-,25+,26+/m1/s1
InChIKeyRWNSVOOPOYYRLS-GLTZHHDWSA-N
MW453.54 g/mol
LogP3.14
Rot. Bonds4

About [(1R,2S,3R,4R,4aS,8aR)-1,3-dihydroxy-3,4,8,8a-tetramethyl-4-[(E)-2-(5-oxo-2H-furan-3-yl)ethenyl]-2,4a,5,6-tetrahydro-1H-naphthalen-2-yl] pyridine-3-carboxylate

[(1R,2S,3R,4R,4aS,8aR)-1,3-dihydroxy-3,4,8,8a-tetramethyl-4-[(E)-2-(5-oxo-2H-furan-3-yl)ethenyl]-2,4a,5,6-tetrahydro-1H-naphthalen-2-yl] pyridine-3-carboxylate (PubChem CID 44556879) has the molecular formula C26H31NO6 and a molecular weight of 453.54 g/mol. Its IUPAC name is [(1R,2S,3R,4R,4aS,8aR)-1,3-dihydroxy-3,4,8,8a-tetramethyl-4-[(E)-2-(5-oxo-2H-furan-3-yl)ethenyl]-2,4a,5,6-tetrahydro-1H-naphthalen-2-yl] pyridine-3-carboxylate.

Molecular Properties

Compound Name[(1R,2S,3R,4R,4aS,8aR)-1,3-dihydroxy-3,4,8,8a-tetramethyl-4-[(E)-2-(5-oxo-2H-furan-3-yl)ethenyl]-2,4a,5,6-tetrahydro-1H-naphthalen-2-yl] pyridine-3-carboxylate
PubChem CID44556879
Molecular FormulaC26H31NO6
Molecular Weight453.54 g/mol
Exact Mass453.22
IUPAC Name[(1R,2S,3R,4R,4aS,8aR)-1,3-dihydroxy-3,4,8,8a-tetramethyl-4-[(E)-2-(5-oxo-2H-furan-3-yl)ethenyl]-2,4a,5,6-tetrahydro-1H-naphthalen-2-yl] pyridine-3-carboxylate
SMILESCC1=CCC[C@H]2[C@@]1(C)[C@@H](O)[C@H](OC(=O)c1cccnc1)[C@](C)(O)[C@]2(C)/C=C/C1=CC(=O)OC1
InChIInChI=1S/C26H31NO6/c1-16-7-5-9-19-24(2,11-10-17-13-20(28)32-15-17)26(4,31)22(21(29)25(16,19)3)33-23(30)18-8-6-12-27-14-18/h6-8,10-14,19,21-22,29,31H,5,9,15H2,1-4H3/b11-10+/t19-,21+,22+,24-,25+,26+/m1/s1
InChIKeyRWNSVOOPOYYRLS-GLTZHHDWSA-N
XLogP3.14
TPSA105.95 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.54
LogP ≤ 53.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze [(1R,2S,3R,4R,4aS,8aR)-1,3-dihydroxy-3,4,8,8a-tetramethyl-4-[(E)-2-(5-oxo-2H-furan-3-yl)ethenyl]-2,4a,5,6-tetrahydro-1H-naphthalen-2-yl] pyridine-3-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(1R,2S,3R,4R,4aS,8aR)-1,3-dihydroxy-3,4,8,8a-tetramethyl-4-[(E)-2-(5-oxo-2H-furan-3-yl)ethenyl]-2,4a,5,6-tetrahydro-1H-naphthalen-2-yl] pyridine-3-carboxylate?
The IUPAC name of [(1R,2S,3R,4R,4aS,8aR)-1,3-dihydroxy-3,4,8,8a-tetramethyl-4-[(E)-2-(5-oxo-2H-furan-3-yl)ethenyl]-2,4a,5,6-tetrahydro-1H-naphthalen-2-yl] pyridine-3-carboxylate (CID 44556879) is [(1R,2S,3R,4R,4aS,8aR)-1,3-dihydroxy-3,4,8,8a-tetramethyl-4-[(E)-2-(5-oxo-2H-furan-3-yl)ethenyl]-2,4a,5,6-tetrahydro-1H-naphthalen-2-yl] pyridine-3-carboxylate.
What is the SMILES notation for [(1R,2S,3R,4R,4aS,8aR)-1,3-dihydroxy-3,4,8,8a-tetramethyl-4-[(E)-2-(5-oxo-2H-furan-3-yl)ethenyl]-2,4a,5,6-tetrahydro-1H-naphthalen-2-yl] pyridine-3-carboxylate?
The canonical SMILES for [(1R,2S,3R,4R,4aS,8aR)-1,3-dihydroxy-3,4,8,8a-tetramethyl-4-[(E)-2-(5-oxo-2H-furan-3-yl)ethenyl]-2,4a,5,6-tetrahydro-1H-naphthalen-2-yl] pyridine-3-carboxylate is CC1=CCC[C@H]2[C@@]1(C)[C@@H](O)[C@H](OC(=O)c1cccnc1)[C@](C)(O)[C@]2(C)/C=C/C1=CC(=O)OC1.
What is the InChIKey of [(1R,2S,3R,4R,4aS,8aR)-1,3-dihydroxy-3,4,8,8a-tetramethyl-4-[(E)-2-(5-oxo-2H-furan-3-yl)ethenyl]-2,4a,5,6-tetrahydro-1H-naphthalen-2-yl] pyridine-3-carboxylate?
The InChIKey is RWNSVOOPOYYRLS-GLTZHHDWSA-N. The full InChI is InChI=1S/C26H31NO6/c1-16-7-5-9-19-24(2,11-10-17-13-20(28)32-15-17)26(4,31)22(21(29)25(16,19)3)33-23(30)18-8-6-12-27-14-18/h6-8,10-14,19,21-22,29,31H,5,9,15H2,1-4H3/b11-10+/t19-,21+,22+,24-,25+,26+/m1/s1.
What are the key properties of [(1R,2S,3R,4R,4aS,8aR)-1,3-dihydroxy-3,4,8,8a-tetramethyl-4-[(E)-2-(5-oxo-2H-furan-3-yl)ethenyl]-2,4a,5,6-tetrahydro-1H-naphthalen-2-yl] pyridine-3-carboxylate?
[(1R,2S,3R,4R,4aS,8aR)-1,3-dihydroxy-3,4,8,8a-tetramethyl-4-[(E)-2-(5-oxo-2H-furan-3-yl)ethenyl]-2,4a,5,6-tetrahydro-1H-naphthalen-2-yl] pyridine-3-carboxylate has a molecular weight of 453.54 g/mol, XLogP of 3.14, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,2S,3R,4R,4aS,8aR)-1,3-dihydroxy-3,4,8,8a-tetramethyl-4-[(E)-2-(5-oxo-2H-furan-3-yl)ethenyl]-2,4a,5,6-tetrahydro-1H-naphthalen-2-yl] pyridine-3-carboxylate is sourced from PubChem (CID 44556879), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).