(3R,3aR,4S,5R,6S,7aS)-5-ethyl-4-[(E)-2-[5-(furan-3-yl)-2-pyridinyl]ethenyl]-7a-hydroxy-3,6-dimethyl-3,3a,4,5,6,7-hexahydro-2-benzofuran-1-one

C23H27NO4 — CID 70683205

IUPAC(3R,3aR,4S,5R,6S,7aS)-5-ethyl-4-[(E)-2-[5-(furan-3-yl)-2-pyridinyl]ethenyl]-7a-hydroxy-3,6-dimethyl-3,3a,4,5,6,7-hexahydro-2-benzofuran-1-one
SMILESCC[C@H]1[C@H](/C=C/c2ccc(-c3ccoc3)cn2)[C@@H]2[C@@H](C)OC(=O)[C@]2(O)C[C@@H]1C
InChIInChI=1S/C23H27NO4/c1-4-19-14(2)11-23(26)21(15(3)28-22(23)25)20(19)8-7-18-6-5-16(12-24-18)17-9-10-27-13-17/h5-10,12-15,19-21,26H,4,11H2,1-3H3/b8-7+/t14-,15+,19+,20-,21-,23-/m0/s1
InChIKeyPCFQUZGCPGWVBP-DKYCFHHISA-N
MW381.47 g/mol
LogP4.33
Rot. Bonds4

About (3R,3aR,4S,5R,6S,7aS)-5-ethyl-4-[(E)-2-[5-(furan-3-yl)-2-pyridinyl]ethenyl]-7a-hydroxy-3,6-dimethyl-3,3a,4,5,6,7-hexahydro-2-benzofuran-1-one

(3R,3aR,4S,5R,6S,7aS)-5-ethyl-4-[(E)-2-[5-(furan-3-yl)-2-pyridinyl]ethenyl]-7a-hydroxy-3,6-dimethyl-3,3a,4,5,6,7-hexahydro-2-benzofuran-1-one (PubChem CID 70683205) has the molecular formula C23H27NO4 and a molecular weight of 381.47 g/mol. Its IUPAC name is (3R,3aR,4S,5R,6S,7aS)-5-ethyl-4-[(E)-2-[5-(furan-3-yl)-2-pyridinyl]ethenyl]-7a-hydroxy-3,6-dimethyl-3,3a,4,5,6,7-hexahydro-2-benzofuran-1-one.

Molecular Properties

Compound Name(3R,3aR,4S,5R,6S,7aS)-5-ethyl-4-[(E)-2-[5-(furan-3-yl)-2-pyridinyl]ethenyl]-7a-hydroxy-3,6-dimethyl-3,3a,4,5,6,7-hexahydro-2-benzofuran-1-one
PubChem CID70683205
Molecular FormulaC23H27NO4
Molecular Weight381.47 g/mol
Exact Mass381.19
IUPAC Name(3R,3aR,4S,5R,6S,7aS)-5-ethyl-4-[(E)-2-[5-(furan-3-yl)-2-pyridinyl]ethenyl]-7a-hydroxy-3,6-dimethyl-3,3a,4,5,6,7-hexahydro-2-benzofuran-1-one
SMILESCC[C@H]1[C@H](/C=C/c2ccc(-c3ccoc3)cn2)[C@@H]2[C@@H](C)OC(=O)[C@]2(O)C[C@@H]1C
InChIInChI=1S/C23H27NO4/c1-4-19-14(2)11-23(26)21(15(3)28-22(23)25)20(19)8-7-18-6-5-16(12-24-18)17-9-10-27-13-17/h5-10,12-15,19-21,26H,4,11H2,1-3H3/b8-7+/t14-,15+,19+,20-,21-,23-/m0/s1
InChIKeyPCFQUZGCPGWVBP-DKYCFHHISA-N
XLogP4.33
TPSA72.56 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.47
LogP ≤ 54.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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

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Frequently Asked Questions

What is the IUPAC name of (3R,3aR,4S,5R,6S,7aS)-5-ethyl-4-[(E)-2-[5-(furan-3-yl)-2-pyridinyl]ethenyl]-7a-hydroxy-3,6-dimethyl-3,3a,4,5,6,7-hexahydro-2-benzofuran-1-one?
The IUPAC name of (3R,3aR,4S,5R,6S,7aS)-5-ethyl-4-[(E)-2-[5-(furan-3-yl)-2-pyridinyl]ethenyl]-7a-hydroxy-3,6-dimethyl-3,3a,4,5,6,7-hexahydro-2-benzofuran-1-one (CID 70683205) is (3R,3aR,4S,5R,6S,7aS)-5-ethyl-4-[(E)-2-[5-(furan-3-yl)-2-pyridinyl]ethenyl]-7a-hydroxy-3,6-dimethyl-3,3a,4,5,6,7-hexahydro-2-benzofuran-1-one.
What is the SMILES notation for (3R,3aR,4S,5R,6S,7aS)-5-ethyl-4-[(E)-2-[5-(furan-3-yl)-2-pyridinyl]ethenyl]-7a-hydroxy-3,6-dimethyl-3,3a,4,5,6,7-hexahydro-2-benzofuran-1-one?
The canonical SMILES for (3R,3aR,4S,5R,6S,7aS)-5-ethyl-4-[(E)-2-[5-(furan-3-yl)-2-pyridinyl]ethenyl]-7a-hydroxy-3,6-dimethyl-3,3a,4,5,6,7-hexahydro-2-benzofuran-1-one is CC[C@H]1[C@H](/C=C/c2ccc(-c3ccoc3)cn2)[C@@H]2[C@@H](C)OC(=O)[C@]2(O)C[C@@H]1C.
What is the InChIKey of (3R,3aR,4S,5R,6S,7aS)-5-ethyl-4-[(E)-2-[5-(furan-3-yl)-2-pyridinyl]ethenyl]-7a-hydroxy-3,6-dimethyl-3,3a,4,5,6,7-hexahydro-2-benzofuran-1-one?
The InChIKey is PCFQUZGCPGWVBP-DKYCFHHISA-N. The full InChI is InChI=1S/C23H27NO4/c1-4-19-14(2)11-23(26)21(15(3)28-22(23)25)20(19)8-7-18-6-5-16(12-24-18)17-9-10-27-13-17/h5-10,12-15,19-21,26H,4,11H2,1-3H3/b8-7+/t14-,15+,19+,20-,21-,23-/m0/s1.
What are the key properties of (3R,3aR,4S,5R,6S,7aS)-5-ethyl-4-[(E)-2-[5-(furan-3-yl)-2-pyridinyl]ethenyl]-7a-hydroxy-3,6-dimethyl-3,3a,4,5,6,7-hexahydro-2-benzofuran-1-one?
(3R,3aR,4S,5R,6S,7aS)-5-ethyl-4-[(E)-2-[5-(furan-3-yl)-2-pyridinyl]ethenyl]-7a-hydroxy-3,6-dimethyl-3,3a,4,5,6,7-hexahydro-2-benzofuran-1-one has a molecular weight of 381.47 g/mol, XLogP of 4.33, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,3aR,4S,5R,6S,7aS)-5-ethyl-4-[(E)-2-[5-(furan-3-yl)-2-pyridinyl]ethenyl]-7a-hydroxy-3,6-dimethyl-3,3a,4,5,6,7-hexahydro-2-benzofuran-1-one is sourced from PubChem (CID 70683205), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).