(3R,3aR,4R,5R,6S,7aS)-5-ethyl-7a-hydroxy-3,5,6-trimethyl-4-[(E)-2-[5-(4-methylimidazol-1-yl)-2-pyridinyl]ethenyl]-3a,4,6,7-tetrahydro-3H-2-benzofuran-1-one

C24H31N3O3 — CID 142102539

IUPAC(3R,3aR,4R,5R,6S,7aS)-5-ethyl-7a-hydroxy-3,5,6-trimethyl-4-[(E)-2-[5-(4-methylimidazol-1-yl)-2-pyridinyl]ethenyl]-3a,4,6,7-tetrahydro-3H-2-benzofuran-1-one
SMILESCC[C@@]1(C)[C@H](/C=C/c2ccc(-n3cnc(C)c3)cn2)[C@@H]2[C@@H](C)OC(=O)[C@]2(O)C[C@@H]1C
InChIInChI=1S/C24H31N3O3/c1-6-23(5)15(2)11-24(29)21(17(4)30-22(24)28)20(23)10-8-18-7-9-19(12-25-18)27-13-16(3)26-14-27/h7-10,12-15,17,20-21,29H,6,11H2,1-5H3/b10-8+/t15-,17+,20+,21-,23+,24-/m0/s1
InChIKeyVLQDGJNKCQWZTE-JEICGWTFSA-N
MW409.53 g/mol
LogP3.95
Rot. Bonds4

About (3R,3aR,4R,5R,6S,7aS)-5-ethyl-7a-hydroxy-3,5,6-trimethyl-4-[(E)-2-[5-(4-methylimidazol-1-yl)-2-pyridinyl]ethenyl]-3a,4,6,7-tetrahydro-3H-2-benzofuran-1-one

(3R,3aR,4R,5R,6S,7aS)-5-ethyl-7a-hydroxy-3,5,6-trimethyl-4-[(E)-2-[5-(4-methylimidazol-1-yl)-2-pyridinyl]ethenyl]-3a,4,6,7-tetrahydro-3H-2-benzofuran-1-one (PubChem CID 142102539) has the molecular formula C24H31N3O3 and a molecular weight of 409.53 g/mol. Its IUPAC name is (3R,3aR,4R,5R,6S,7aS)-5-ethyl-7a-hydroxy-3,5,6-trimethyl-4-[(E)-2-[5-(4-methylimidazol-1-yl)-2-pyridinyl]ethenyl]-3a,4,6,7-tetrahydro-3H-2-benzofuran-1-one.

Molecular Properties

Compound Name(3R,3aR,4R,5R,6S,7aS)-5-ethyl-7a-hydroxy-3,5,6-trimethyl-4-[(E)-2-[5-(4-methylimidazol-1-yl)-2-pyridinyl]ethenyl]-3a,4,6,7-tetrahydro-3H-2-benzofuran-1-one
PubChem CID142102539
Molecular FormulaC24H31N3O3
Molecular Weight409.53 g/mol
Exact Mass409.24
IUPAC Name(3R,3aR,4R,5R,6S,7aS)-5-ethyl-7a-hydroxy-3,5,6-trimethyl-4-[(E)-2-[5-(4-methylimidazol-1-yl)-2-pyridinyl]ethenyl]-3a,4,6,7-tetrahydro-3H-2-benzofuran-1-one
SMILESCC[C@@]1(C)[C@H](/C=C/c2ccc(-n3cnc(C)c3)cn2)[C@@H]2[C@@H](C)OC(=O)[C@]2(O)C[C@@H]1C
InChIInChI=1S/C24H31N3O3/c1-6-23(5)15(2)11-24(29)21(17(4)30-22(24)28)20(23)10-8-18-7-9-19(12-25-18)27-13-16(3)26-14-27/h7-10,12-15,17,20-21,29H,6,11H2,1-5H3/b10-8+/t15-,17+,20+,21-,23+,24-/m0/s1
InChIKeyVLQDGJNKCQWZTE-JEICGWTFSA-N
XLogP3.95
TPSA77.24 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.53
LogP ≤ 53.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze (3R,3aR,4R,5R,6S,7aS)-5-ethyl-7a-hydroxy-3,5,6-trimethyl-4-[(E)-2-[5-(4-methylimidazol-1-yl)-2-pyridinyl]ethenyl]-3a,4,6,7-tetrahydro-3H-2-benzofuran-1-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3R,3aR,4R,5R,6S,7aS)-5-ethyl-7a-hydroxy-3,5,6-trimethyl-4-[(E)-2-[5-(4-methylimidazol-1-yl)-2-pyridinyl]ethenyl]-3a,4,6,7-tetrahydro-3H-2-benzofuran-1-one?
The IUPAC name of (3R,3aR,4R,5R,6S,7aS)-5-ethyl-7a-hydroxy-3,5,6-trimethyl-4-[(E)-2-[5-(4-methylimidazol-1-yl)-2-pyridinyl]ethenyl]-3a,4,6,7-tetrahydro-3H-2-benzofuran-1-one (CID 142102539) is (3R,3aR,4R,5R,6S,7aS)-5-ethyl-7a-hydroxy-3,5,6-trimethyl-4-[(E)-2-[5-(4-methylimidazol-1-yl)-2-pyridinyl]ethenyl]-3a,4,6,7-tetrahydro-3H-2-benzofuran-1-one.
What is the SMILES notation for (3R,3aR,4R,5R,6S,7aS)-5-ethyl-7a-hydroxy-3,5,6-trimethyl-4-[(E)-2-[5-(4-methylimidazol-1-yl)-2-pyridinyl]ethenyl]-3a,4,6,7-tetrahydro-3H-2-benzofuran-1-one?
The canonical SMILES for (3R,3aR,4R,5R,6S,7aS)-5-ethyl-7a-hydroxy-3,5,6-trimethyl-4-[(E)-2-[5-(4-methylimidazol-1-yl)-2-pyridinyl]ethenyl]-3a,4,6,7-tetrahydro-3H-2-benzofuran-1-one is CC[C@@]1(C)[C@H](/C=C/c2ccc(-n3cnc(C)c3)cn2)[C@@H]2[C@@H](C)OC(=O)[C@]2(O)C[C@@H]1C.
What is the InChIKey of (3R,3aR,4R,5R,6S,7aS)-5-ethyl-7a-hydroxy-3,5,6-trimethyl-4-[(E)-2-[5-(4-methylimidazol-1-yl)-2-pyridinyl]ethenyl]-3a,4,6,7-tetrahydro-3H-2-benzofuran-1-one?
The InChIKey is VLQDGJNKCQWZTE-JEICGWTFSA-N. The full InChI is InChI=1S/C24H31N3O3/c1-6-23(5)15(2)11-24(29)21(17(4)30-22(24)28)20(23)10-8-18-7-9-19(12-25-18)27-13-16(3)26-14-27/h7-10,12-15,17,20-21,29H,6,11H2,1-5H3/b10-8+/t15-,17+,20+,21-,23+,24-/m0/s1.
What are the key properties of (3R,3aR,4R,5R,6S,7aS)-5-ethyl-7a-hydroxy-3,5,6-trimethyl-4-[(E)-2-[5-(4-methylimidazol-1-yl)-2-pyridinyl]ethenyl]-3a,4,6,7-tetrahydro-3H-2-benzofuran-1-one?
(3R,3aR,4R,5R,6S,7aS)-5-ethyl-7a-hydroxy-3,5,6-trimethyl-4-[(E)-2-[5-(4-methylimidazol-1-yl)-2-pyridinyl]ethenyl]-3a,4,6,7-tetrahydro-3H-2-benzofuran-1-one has a molecular weight of 409.53 g/mol, XLogP of 3.95, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,3aR,4R,5R,6S,7aS)-5-ethyl-7a-hydroxy-3,5,6-trimethyl-4-[(E)-2-[5-(4-methylimidazol-1-yl)-2-pyridinyl]ethenyl]-3a,4,6,7-tetrahydro-3H-2-benzofuran-1-one is sourced from PubChem (CID 142102539), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).