[(1R,2R,4aS,5R,8aS)-1-(hydroxymethyl)-1,4a-dimethyl-6-methylidene-5-[(2E)-2-(2-oxofuran-3-ylidene)ethyl]-3,4,5,7,8,8a-hexahydro-2H-naphthalen-2-yl] pyridine-3-carboxylate

C26H31NO5 — CID 90676598

IUPAC[(1R,2R,4aS,5R,8aS)-1-(hydroxymethyl)-1,4a-dimethyl-6-methylidene-5-[(2E)-2-(2-oxofuran-3-ylidene)ethyl]-3,4,5,7,8,8a-hexahydro-2H-naphthalen-2-yl] pyridine-3-carboxylate
SMILESC=C1CC[C@@H]2[C@](C)(CO)[C@H](OC(=O)c3cccnc3)CC[C@@]2(C)[C@@H]1C/C=C1\C=COC1=O
InChIInChI=1S/C26H31NO5/c1-17-6-9-21-25(2,20(17)8-7-18-11-14-31-23(18)29)12-10-22(26(21,3)16-28)32-24(30)19-5-4-13-27-15-19/h4-5,7,11,13-15,20-22,28H,1,6,8-10,12,16H2,2-3H3/b18-7+/t20-,21+,22-,25+,26+/m1/s1
InChIKeyLFLNYPRESGEFRJ-UIGIUKKHSA-N
MW437.54 g/mol
LogP4.38
Rot. Bonds5

About [(1R,2R,4aS,5R,8aS)-1-(hydroxymethyl)-1,4a-dimethyl-6-methylidene-5-[(2E)-2-(2-oxofuran-3-ylidene)ethyl]-3,4,5,7,8,8a-hexahydro-2H-naphthalen-2-yl] pyridine-3-carboxylate

[(1R,2R,4aS,5R,8aS)-1-(hydroxymethyl)-1,4a-dimethyl-6-methylidene-5-[(2E)-2-(2-oxofuran-3-ylidene)ethyl]-3,4,5,7,8,8a-hexahydro-2H-naphthalen-2-yl] pyridine-3-carboxylate (PubChem CID 90676598) has the molecular formula C26H31NO5 and a molecular weight of 437.54 g/mol. Its IUPAC name is [(1R,2R,4aS,5R,8aS)-1-(hydroxymethyl)-1,4a-dimethyl-6-methylidene-5-[(2E)-2-(2-oxofuran-3-ylidene)ethyl]-3,4,5,7,8,8a-hexahydro-2H-naphthalen-2-yl] pyridine-3-carboxylate.

Molecular Properties

Compound Name[(1R,2R,4aS,5R,8aS)-1-(hydroxymethyl)-1,4a-dimethyl-6-methylidene-5-[(2E)-2-(2-oxofuran-3-ylidene)ethyl]-3,4,5,7,8,8a-hexahydro-2H-naphthalen-2-yl] pyridine-3-carboxylate
PubChem CID90676598
Molecular FormulaC26H31NO5
Molecular Weight437.54 g/mol
Exact Mass437.22
IUPAC Name[(1R,2R,4aS,5R,8aS)-1-(hydroxymethyl)-1,4a-dimethyl-6-methylidene-5-[(2E)-2-(2-oxofuran-3-ylidene)ethyl]-3,4,5,7,8,8a-hexahydro-2H-naphthalen-2-yl] pyridine-3-carboxylate
SMILESC=C1CC[C@@H]2[C@](C)(CO)[C@H](OC(=O)c3cccnc3)CC[C@@]2(C)[C@@H]1C/C=C1\C=COC1=O
InChIInChI=1S/C26H31NO5/c1-17-6-9-21-25(2,20(17)8-7-18-11-14-31-23(18)29)12-10-22(26(21,3)16-28)32-24(30)19-5-4-13-27-15-19/h4-5,7,11,13-15,20-22,28H,1,6,8-10,12,16H2,2-3H3/b18-7+/t20-,21+,22-,25+,26+/m1/s1
InChIKeyLFLNYPRESGEFRJ-UIGIUKKHSA-N
XLogP4.38
TPSA85.72 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.54
LogP ≤ 54.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_five_het_C(85)', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [(1R,2R,4aS,5R,8aS)-1-(hydroxymethyl)-1,4a-dimethyl-6-methylidene-5-[(2E)-2-(2-oxofuran-3-ylidene)ethyl]-3,4,5,7,8,8a-hexahydro-2H-naphthalen-2-yl] pyridine-3-carboxylate?
The IUPAC name of [(1R,2R,4aS,5R,8aS)-1-(hydroxymethyl)-1,4a-dimethyl-6-methylidene-5-[(2E)-2-(2-oxofuran-3-ylidene)ethyl]-3,4,5,7,8,8a-hexahydro-2H-naphthalen-2-yl] pyridine-3-carboxylate (CID 90676598) is [(1R,2R,4aS,5R,8aS)-1-(hydroxymethyl)-1,4a-dimethyl-6-methylidene-5-[(2E)-2-(2-oxofuran-3-ylidene)ethyl]-3,4,5,7,8,8a-hexahydro-2H-naphthalen-2-yl] pyridine-3-carboxylate.
What is the SMILES notation for [(1R,2R,4aS,5R,8aS)-1-(hydroxymethyl)-1,4a-dimethyl-6-methylidene-5-[(2E)-2-(2-oxofuran-3-ylidene)ethyl]-3,4,5,7,8,8a-hexahydro-2H-naphthalen-2-yl] pyridine-3-carboxylate?
The canonical SMILES for [(1R,2R,4aS,5R,8aS)-1-(hydroxymethyl)-1,4a-dimethyl-6-methylidene-5-[(2E)-2-(2-oxofuran-3-ylidene)ethyl]-3,4,5,7,8,8a-hexahydro-2H-naphthalen-2-yl] pyridine-3-carboxylate is C=C1CC[C@@H]2[C@](C)(CO)[C@H](OC(=O)c3cccnc3)CC[C@@]2(C)[C@@H]1C/C=C1\C=COC1=O.
What is the InChIKey of [(1R,2R,4aS,5R,8aS)-1-(hydroxymethyl)-1,4a-dimethyl-6-methylidene-5-[(2E)-2-(2-oxofuran-3-ylidene)ethyl]-3,4,5,7,8,8a-hexahydro-2H-naphthalen-2-yl] pyridine-3-carboxylate?
The InChIKey is LFLNYPRESGEFRJ-UIGIUKKHSA-N. The full InChI is InChI=1S/C26H31NO5/c1-17-6-9-21-25(2,20(17)8-7-18-11-14-31-23(18)29)12-10-22(26(21,3)16-28)32-24(30)19-5-4-13-27-15-19/h4-5,7,11,13-15,20-22,28H,1,6,8-10,12,16H2,2-3H3/b18-7+/t20-,21+,22-,25+,26+/m1/s1.
What are the key properties of [(1R,2R,4aS,5R,8aS)-1-(hydroxymethyl)-1,4a-dimethyl-6-methylidene-5-[(2E)-2-(2-oxofuran-3-ylidene)ethyl]-3,4,5,7,8,8a-hexahydro-2H-naphthalen-2-yl] pyridine-3-carboxylate?
[(1R,2R,4aS,5R,8aS)-1-(hydroxymethyl)-1,4a-dimethyl-6-methylidene-5-[(2E)-2-(2-oxofuran-3-ylidene)ethyl]-3,4,5,7,8,8a-hexahydro-2H-naphthalen-2-yl] pyridine-3-carboxylate has a molecular weight of 437.54 g/mol, XLogP of 4.38, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,2R,4aS,5R,8aS)-1-(hydroxymethyl)-1,4a-dimethyl-6-methylidene-5-[(2E)-2-(2-oxofuran-3-ylidene)ethyl]-3,4,5,7,8,8a-hexahydro-2H-naphthalen-2-yl] pyridine-3-carboxylate is sourced from PubChem (CID 90676598), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).