(3R,3aS,4S,4aR,8aS,9aR)-4-[(E)-2-(5-methoxy-2-pyridinyl)ethenyl]-3-methyl-3a,4,4a,5,6,7,8,8a,9,9a-decahydro-3H-benzo[f][2]benzofuran-1-one

C21H27NO3 — CID 11702885

IUPAC(3R,3aS,4S,4aR,8aS,9aR)-4-[(E)-2-(5-methoxy-2-pyridinyl)ethenyl]-3-methyl-3a,4,4a,5,6,7,8,8a,9,9a-decahydro-3H-benzo[f][2]benzofuran-1-one
SMILESCOc1ccc(/C=C/[C@H]2[C@@H]3CCCC[C@H]3C[C@H]3C(=O)O[C@H](C)[C@@H]23)nc1
InChIInChI=1S/C21H27NO3/c1-13-20-18(10-8-15-7-9-16(24-2)12-22-15)17-6-4-3-5-14(17)11-19(20)21(23)25-13/h7-10,12-14,17-20H,3-6,11H2,1-2H3/b10-8+/t13-,14+,17-,18+,19-,20+/m1/s1
InChIKeyPAZTVWMUEFXHCJ-CNQBRFMGSA-N
MW341.45 g/mol
LogP4.11
Rot. Bonds3

About (3R,3aS,4S,4aR,8aS,9aR)-4-[(E)-2-(5-methoxy-2-pyridinyl)ethenyl]-3-methyl-3a,4,4a,5,6,7,8,8a,9,9a-decahydro-3H-benzo[f][2]benzofuran-1-one

(3R,3aS,4S,4aR,8aS,9aR)-4-[(E)-2-(5-methoxy-2-pyridinyl)ethenyl]-3-methyl-3a,4,4a,5,6,7,8,8a,9,9a-decahydro-3H-benzo[f][2]benzofuran-1-one (PubChem CID 11702885) has the molecular formula C21H27NO3 and a molecular weight of 341.45 g/mol. Its IUPAC name is (3R,3aS,4S,4aR,8aS,9aR)-4-[(E)-2-(5-methoxy-2-pyridinyl)ethenyl]-3-methyl-3a,4,4a,5,6,7,8,8a,9,9a-decahydro-3H-benzo[f][2]benzofuran-1-one.

Molecular Properties

Compound Name(3R,3aS,4S,4aR,8aS,9aR)-4-[(E)-2-(5-methoxy-2-pyridinyl)ethenyl]-3-methyl-3a,4,4a,5,6,7,8,8a,9,9a-decahydro-3H-benzo[f][2]benzofuran-1-one
PubChem CID11702885
Molecular FormulaC21H27NO3
Molecular Weight341.45 g/mol
Exact Mass341.20
IUPAC Name(3R,3aS,4S,4aR,8aS,9aR)-4-[(E)-2-(5-methoxy-2-pyridinyl)ethenyl]-3-methyl-3a,4,4a,5,6,7,8,8a,9,9a-decahydro-3H-benzo[f][2]benzofuran-1-one
SMILESCOc1ccc(/C=C/[C@H]2[C@@H]3CCCC[C@H]3C[C@H]3C(=O)O[C@H](C)[C@@H]23)nc1
InChIInChI=1S/C21H27NO3/c1-13-20-18(10-8-15-7-9-16(24-2)12-22-15)17-6-4-3-5-14(17)11-19(20)21(23)25-13/h7-10,12-14,17-20H,3-6,11H2,1-2H3/b10-8+/t13-,14+,17-,18+,19-,20+/m1/s1
InChIKeyPAZTVWMUEFXHCJ-CNQBRFMGSA-N
XLogP4.11
TPSA48.42 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.45
LogP ≤ 54.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze (3R,3aS,4S,4aR,8aS,9aR)-4-[(E)-2-(5-methoxy-2-pyridinyl)ethenyl]-3-methyl-3a,4,4a,5,6,7,8,8a,9,9a-decahydro-3H-benzo[f][2]benzofuran-1-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3R,3aS,4S,4aR,8aS,9aR)-4-[(E)-2-(5-methoxy-2-pyridinyl)ethenyl]-3-methyl-3a,4,4a,5,6,7,8,8a,9,9a-decahydro-3H-benzo[f][2]benzofuran-1-one?
The IUPAC name of (3R,3aS,4S,4aR,8aS,9aR)-4-[(E)-2-(5-methoxy-2-pyridinyl)ethenyl]-3-methyl-3a,4,4a,5,6,7,8,8a,9,9a-decahydro-3H-benzo[f][2]benzofuran-1-one (CID 11702885) is (3R,3aS,4S,4aR,8aS,9aR)-4-[(E)-2-(5-methoxy-2-pyridinyl)ethenyl]-3-methyl-3a,4,4a,5,6,7,8,8a,9,9a-decahydro-3H-benzo[f][2]benzofuran-1-one.
What is the SMILES notation for (3R,3aS,4S,4aR,8aS,9aR)-4-[(E)-2-(5-methoxy-2-pyridinyl)ethenyl]-3-methyl-3a,4,4a,5,6,7,8,8a,9,9a-decahydro-3H-benzo[f][2]benzofuran-1-one?
The canonical SMILES for (3R,3aS,4S,4aR,8aS,9aR)-4-[(E)-2-(5-methoxy-2-pyridinyl)ethenyl]-3-methyl-3a,4,4a,5,6,7,8,8a,9,9a-decahydro-3H-benzo[f][2]benzofuran-1-one is COc1ccc(/C=C/[C@H]2[C@@H]3CCCC[C@H]3C[C@H]3C(=O)O[C@H](C)[C@@H]23)nc1.
What is the InChIKey of (3R,3aS,4S,4aR,8aS,9aR)-4-[(E)-2-(5-methoxy-2-pyridinyl)ethenyl]-3-methyl-3a,4,4a,5,6,7,8,8a,9,9a-decahydro-3H-benzo[f][2]benzofuran-1-one?
The InChIKey is PAZTVWMUEFXHCJ-CNQBRFMGSA-N. The full InChI is InChI=1S/C21H27NO3/c1-13-20-18(10-8-15-7-9-16(24-2)12-22-15)17-6-4-3-5-14(17)11-19(20)21(23)25-13/h7-10,12-14,17-20H,3-6,11H2,1-2H3/b10-8+/t13-,14+,17-,18+,19-,20+/m1/s1.
What are the key properties of (3R,3aS,4S,4aR,8aS,9aR)-4-[(E)-2-(5-methoxy-2-pyridinyl)ethenyl]-3-methyl-3a,4,4a,5,6,7,8,8a,9,9a-decahydro-3H-benzo[f][2]benzofuran-1-one?
(3R,3aS,4S,4aR,8aS,9aR)-4-[(E)-2-(5-methoxy-2-pyridinyl)ethenyl]-3-methyl-3a,4,4a,5,6,7,8,8a,9,9a-decahydro-3H-benzo[f][2]benzofuran-1-one has a molecular weight of 341.45 g/mol, XLogP of 4.11, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,3aS,4S,4aR,8aS,9aR)-4-[(E)-2-(5-methoxy-2-pyridinyl)ethenyl]-3-methyl-3a,4,4a,5,6,7,8,8a,9,9a-decahydro-3H-benzo[f][2]benzofuran-1-one is sourced from PubChem (CID 11702885), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).