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

C33H35NO8 — CID 11527067

IUPAC[(1R,2S,3R,4R,4aR,8S,8aS)-2-benzoyloxy-3,8-dihydroxy-3,4,8,8a-tetramethyl-4-[(E)-2-(5-oxo-2H-furan-3-yl)ethenyl]-1,2,4a,5-tetrahydronaphthalen-1-yl] pyridine-3-carboxylate
SMILESC[C@@]12[C@@H](OC(=O)c3cccnc3)[C@H](OC(=O)c3ccccc3)[C@](C)(O)[C@](C)(/C=C/C3=CC(=O)OC3)[C@H]1CC=C[C@]2(C)O
InChIInChI=1S/C33H35NO8/c1-30(16-14-21-18-25(35)40-20-21)24-13-8-15-31(2,38)32(24,3)26(41-29(37)23-12-9-17-34-19-23)27(33(30,4)39)42-28(36)22-10-6-5-7-11-22/h5-12,14-19,24,26-27,38-39H,13,20H2,1-4H3/b16-14+/t24-,26+,27+,30-,31+,32+,33+/m1/s1
InChIKeyXOXFENMJJYQPJP-VPHYOZAUSA-N
MW573.64 g/mol
LogP3.98
Rot. Bonds6

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

[(1R,2S,3R,4R,4aR,8S,8aS)-2-benzoyloxy-3,8-dihydroxy-3,4,8,8a-tetramethyl-4-[(E)-2-(5-oxo-2H-furan-3-yl)ethenyl]-1,2,4a,5-tetrahydronaphthalen-1-yl] pyridine-3-carboxylate (PubChem CID 11527067) has the molecular formula C33H35NO8 and a molecular weight of 573.64 g/mol. Its IUPAC name is [(1R,2S,3R,4R,4aR,8S,8aS)-2-benzoyloxy-3,8-dihydroxy-3,4,8,8a-tetramethyl-4-[(E)-2-(5-oxo-2H-furan-3-yl)ethenyl]-1,2,4a,5-tetrahydronaphthalen-1-yl] pyridine-3-carboxylate.

Molecular Properties

Compound Name[(1R,2S,3R,4R,4aR,8S,8aS)-2-benzoyloxy-3,8-dihydroxy-3,4,8,8a-tetramethyl-4-[(E)-2-(5-oxo-2H-furan-3-yl)ethenyl]-1,2,4a,5-tetrahydronaphthalen-1-yl] pyridine-3-carboxylate
PubChem CID11527067
Molecular FormulaC33H35NO8
Molecular Weight573.64 g/mol
Exact Mass573.24
IUPAC Name[(1R,2S,3R,4R,4aR,8S,8aS)-2-benzoyloxy-3,8-dihydroxy-3,4,8,8a-tetramethyl-4-[(E)-2-(5-oxo-2H-furan-3-yl)ethenyl]-1,2,4a,5-tetrahydronaphthalen-1-yl] pyridine-3-carboxylate
SMILESC[C@@]12[C@@H](OC(=O)c3cccnc3)[C@H](OC(=O)c3ccccc3)[C@](C)(O)[C@](C)(/C=C/C3=CC(=O)OC3)[C@H]1CC=C[C@]2(C)O
InChIInChI=1S/C33H35NO8/c1-30(16-14-21-18-25(35)40-20-21)24-13-8-15-31(2,38)32(24,3)26(41-29(37)23-12-9-17-34-19-23)27(33(30,4)39)42-28(36)22-10-6-5-7-11-22/h5-12,14-19,24,26-27,38-39H,13,20H2,1-4H3/b16-14+/t24-,26+,27+,30-,31+,32+,33+/m1/s1
InChIKeyXOXFENMJJYQPJP-VPHYOZAUSA-N
XLogP3.98
TPSA132.25 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500573.64
LogP ≤ 53.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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

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Frequently Asked Questions

What is the IUPAC name of [(1R,2S,3R,4R,4aR,8S,8aS)-2-benzoyloxy-3,8-dihydroxy-3,4,8,8a-tetramethyl-4-[(E)-2-(5-oxo-2H-furan-3-yl)ethenyl]-1,2,4a,5-tetrahydronaphthalen-1-yl] pyridine-3-carboxylate?
The IUPAC name of [(1R,2S,3R,4R,4aR,8S,8aS)-2-benzoyloxy-3,8-dihydroxy-3,4,8,8a-tetramethyl-4-[(E)-2-(5-oxo-2H-furan-3-yl)ethenyl]-1,2,4a,5-tetrahydronaphthalen-1-yl] pyridine-3-carboxylate (CID 11527067) is [(1R,2S,3R,4R,4aR,8S,8aS)-2-benzoyloxy-3,8-dihydroxy-3,4,8,8a-tetramethyl-4-[(E)-2-(5-oxo-2H-furan-3-yl)ethenyl]-1,2,4a,5-tetrahydronaphthalen-1-yl] pyridine-3-carboxylate.
What is the SMILES notation for [(1R,2S,3R,4R,4aR,8S,8aS)-2-benzoyloxy-3,8-dihydroxy-3,4,8,8a-tetramethyl-4-[(E)-2-(5-oxo-2H-furan-3-yl)ethenyl]-1,2,4a,5-tetrahydronaphthalen-1-yl] pyridine-3-carboxylate?
The canonical SMILES for [(1R,2S,3R,4R,4aR,8S,8aS)-2-benzoyloxy-3,8-dihydroxy-3,4,8,8a-tetramethyl-4-[(E)-2-(5-oxo-2H-furan-3-yl)ethenyl]-1,2,4a,5-tetrahydronaphthalen-1-yl] pyridine-3-carboxylate is C[C@@]12[C@@H](OC(=O)c3cccnc3)[C@H](OC(=O)c3ccccc3)[C@](C)(O)[C@](C)(/C=C/C3=CC(=O)OC3)[C@H]1CC=C[C@]2(C)O.
What is the InChIKey of [(1R,2S,3R,4R,4aR,8S,8aS)-2-benzoyloxy-3,8-dihydroxy-3,4,8,8a-tetramethyl-4-[(E)-2-(5-oxo-2H-furan-3-yl)ethenyl]-1,2,4a,5-tetrahydronaphthalen-1-yl] pyridine-3-carboxylate?
The InChIKey is XOXFENMJJYQPJP-VPHYOZAUSA-N. The full InChI is InChI=1S/C33H35NO8/c1-30(16-14-21-18-25(35)40-20-21)24-13-8-15-31(2,38)32(24,3)26(41-29(37)23-12-9-17-34-19-23)27(33(30,4)39)42-28(36)22-10-6-5-7-11-22/h5-12,14-19,24,26-27,38-39H,13,20H2,1-4H3/b16-14+/t24-,26+,27+,30-,31+,32+,33+/m1/s1.
What are the key properties of [(1R,2S,3R,4R,4aR,8S,8aS)-2-benzoyloxy-3,8-dihydroxy-3,4,8,8a-tetramethyl-4-[(E)-2-(5-oxo-2H-furan-3-yl)ethenyl]-1,2,4a,5-tetrahydronaphthalen-1-yl] pyridine-3-carboxylate?
[(1R,2S,3R,4R,4aR,8S,8aS)-2-benzoyloxy-3,8-dihydroxy-3,4,8,8a-tetramethyl-4-[(E)-2-(5-oxo-2H-furan-3-yl)ethenyl]-1,2,4a,5-tetrahydronaphthalen-1-yl] pyridine-3-carboxylate has a molecular weight of 573.64 g/mol, XLogP of 3.98, 6 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,2S,3R,4R,4aR,8S,8aS)-2-benzoyloxy-3,8-dihydroxy-3,4,8,8a-tetramethyl-4-[(E)-2-(5-oxo-2H-furan-3-yl)ethenyl]-1,2,4a,5-tetrahydronaphthalen-1-yl] pyridine-3-carboxylate is sourced from PubChem (CID 11527067), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).