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

C27H31NO3 — CID 11611425

IUPAC(3R,3aS,4S,4aR,8aS,9aR)-4-[(E)-2-[5-(4-methoxyphenyl)-2-pyridinyl]ethenyl]-3-methyl-3a,4,4a,5,6,7,8,8a,9,9a-decahydro-3H-benzo[f][2]benzofuran-1-one
SMILESCOc1ccc(-c2ccc(/C=C/[C@H]3[C@@H]4CCCC[C@H]4C[C@H]4C(=O)O[C@H](C)[C@@H]34)nc2)cc1
InChIInChI=1S/C27H31NO3/c1-17-26-24(23-6-4-3-5-19(23)15-25(26)27(29)31-17)14-11-21-10-7-20(16-28-21)18-8-12-22(30-2)13-9-18/h7-14,16-17,19,23-26H,3-6,15H2,1-2H3/b14-11+/t17-,19+,23-,24+,25-,26+/m1/s1
InChIKeyBHDWIWHASKLYGV-AAWXZMRRSA-N
MW417.55 g/mol
LogP5.77
Rot. Bonds4

About (3R,3aS,4S,4aR,8aS,9aR)-4-[(E)-2-[5-(4-methoxyphenyl)-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-(4-methoxyphenyl)-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 11611425) has the molecular formula C27H31NO3 and a molecular weight of 417.55 g/mol. Its IUPAC name is (3R,3aS,4S,4aR,8aS,9aR)-4-[(E)-2-[5-(4-methoxyphenyl)-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-(4-methoxyphenyl)-2-pyridinyl]ethenyl]-3-methyl-3a,4,4a,5,6,7,8,8a,9,9a-decahydro-3H-benzo[f][2]benzofuran-1-one
PubChem CID11611425
Molecular FormulaC27H31NO3
Molecular Weight417.55 g/mol
Exact Mass417.23
IUPAC Name(3R,3aS,4S,4aR,8aS,9aR)-4-[(E)-2-[5-(4-methoxyphenyl)-2-pyridinyl]ethenyl]-3-methyl-3a,4,4a,5,6,7,8,8a,9,9a-decahydro-3H-benzo[f][2]benzofuran-1-one
SMILESCOc1ccc(-c2ccc(/C=C/[C@H]3[C@@H]4CCCC[C@H]4C[C@H]4C(=O)O[C@H](C)[C@@H]34)nc2)cc1
InChIInChI=1S/C27H31NO3/c1-17-26-24(23-6-4-3-5-19(23)15-25(26)27(29)31-17)14-11-21-10-7-20(16-28-21)18-8-12-22(30-2)13-9-18/h7-14,16-17,19,23-26H,3-6,15H2,1-2H3/b14-11+/t17-,19+,23-,24+,25-,26+/m1/s1
InChIKeyBHDWIWHASKLYGV-AAWXZMRRSA-N
XLogP5.77
TPSA48.42 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500417.55
LogP ≤ 55.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze (3R,3aS,4S,4aR,8aS,9aR)-4-[(E)-2-[5-(4-methoxyphenyl)-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-(4-methoxyphenyl)-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-(4-methoxyphenyl)-2-pyridinyl]ethenyl]-3-methyl-3a,4,4a,5,6,7,8,8a,9,9a-decahydro-3H-benzo[f][2]benzofuran-1-one (CID 11611425) is (3R,3aS,4S,4aR,8aS,9aR)-4-[(E)-2-[5-(4-methoxyphenyl)-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-(4-methoxyphenyl)-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-(4-methoxyphenyl)-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(-c2ccc(/C=C/[C@H]3[C@@H]4CCCC[C@H]4C[C@H]4C(=O)O[C@H](C)[C@@H]34)nc2)cc1.
What is the InChIKey of (3R,3aS,4S,4aR,8aS,9aR)-4-[(E)-2-[5-(4-methoxyphenyl)-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 BHDWIWHASKLYGV-AAWXZMRRSA-N. The full InChI is InChI=1S/C27H31NO3/c1-17-26-24(23-6-4-3-5-19(23)15-25(26)27(29)31-17)14-11-21-10-7-20(16-28-21)18-8-12-22(30-2)13-9-18/h7-14,16-17,19,23-26H,3-6,15H2,1-2H3/b14-11+/t17-,19+,23-,24+,25-,26+/m1/s1.
What are the key properties of (3R,3aS,4S,4aR,8aS,9aR)-4-[(E)-2-[5-(4-methoxyphenyl)-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-(4-methoxyphenyl)-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 417.55 g/mol, XLogP of 5.77, 4 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-(4-methoxyphenyl)-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 11611425), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).