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

C19H26N2O2 — CID 11109827

IUPAC(3S,3aR,4R,4aS,8aR,9aS)-3-methyl-4-[(Z)-2-(1-methylimidazol-2-yl)ethenyl]-3a,4,4a,5,6,7,8,8a,9,9a-decahydro-3H-benzo[f][2]benzofuran-1-one
SMILESC[C@@H]1OC(=O)[C@H]2C[C@H]3CCCC[C@@H]3[C@@H](/C=C\c3nccn3C)[C@@H]12
InChIInChI=1S/C19H26N2O2/c1-12-18-15(7-8-17-20-9-10-21(17)2)14-6-4-3-5-13(14)11-16(18)19(22)23-12/h7-10,12-16,18H,3-6,11H2,1-2H3/b8-7-/t12-,13+,14-,15+,16-,18+/m0/s1
InChIKeyZERVBIHDKZGNEU-UWRSILNISA-N
MW314.43 g/mol
LogP3.44
Rot. Bonds2

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

(3S,3aR,4R,4aS,8aR,9aS)-3-methyl-4-[(Z)-2-(1-methylimidazol-2-yl)ethenyl]-3a,4,4a,5,6,7,8,8a,9,9a-decahydro-3H-benzo[f][2]benzofuran-1-one (PubChem CID 11109827) has the molecular formula C19H26N2O2 and a molecular weight of 314.43 g/mol. Its IUPAC name is (3S,3aR,4R,4aS,8aR,9aS)-3-methyl-4-[(Z)-2-(1-methylimidazol-2-yl)ethenyl]-3a,4,4a,5,6,7,8,8a,9,9a-decahydro-3H-benzo[f][2]benzofuran-1-one.

Molecular Properties

Compound Name(3S,3aR,4R,4aS,8aR,9aS)-3-methyl-4-[(Z)-2-(1-methylimidazol-2-yl)ethenyl]-3a,4,4a,5,6,7,8,8a,9,9a-decahydro-3H-benzo[f][2]benzofuran-1-one
PubChem CID11109827
Molecular FormulaC19H26N2O2
Molecular Weight314.43 g/mol
Exact Mass314.20
IUPAC Name(3S,3aR,4R,4aS,8aR,9aS)-3-methyl-4-[(Z)-2-(1-methylimidazol-2-yl)ethenyl]-3a,4,4a,5,6,7,8,8a,9,9a-decahydro-3H-benzo[f][2]benzofuran-1-one
SMILESC[C@@H]1OC(=O)[C@H]2C[C@H]3CCCC[C@@H]3[C@@H](/C=C\c3nccn3C)[C@@H]12
InChIInChI=1S/C19H26N2O2/c1-12-18-15(7-8-17-20-9-10-21(17)2)14-6-4-3-5-13(14)11-16(18)19(22)23-12/h7-10,12-16,18H,3-6,11H2,1-2H3/b8-7-/t12-,13+,14-,15+,16-,18+/m0/s1
InChIKeyZERVBIHDKZGNEU-UWRSILNISA-N
XLogP3.44
TPSA44.12 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.43
LogP ≤ 53.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (3S,3aR,4R,4aS,8aR,9aS)-3-methyl-4-[(Z)-2-(1-methylimidazol-2-yl)ethenyl]-3a,4,4a,5,6,7,8,8a,9,9a-decahydro-3H-benzo[f][2]benzofuran-1-one?
The IUPAC name of (3S,3aR,4R,4aS,8aR,9aS)-3-methyl-4-[(Z)-2-(1-methylimidazol-2-yl)ethenyl]-3a,4,4a,5,6,7,8,8a,9,9a-decahydro-3H-benzo[f][2]benzofuran-1-one (CID 11109827) is (3S,3aR,4R,4aS,8aR,9aS)-3-methyl-4-[(Z)-2-(1-methylimidazol-2-yl)ethenyl]-3a,4,4a,5,6,7,8,8a,9,9a-decahydro-3H-benzo[f][2]benzofuran-1-one.
What is the SMILES notation for (3S,3aR,4R,4aS,8aR,9aS)-3-methyl-4-[(Z)-2-(1-methylimidazol-2-yl)ethenyl]-3a,4,4a,5,6,7,8,8a,9,9a-decahydro-3H-benzo[f][2]benzofuran-1-one?
The canonical SMILES for (3S,3aR,4R,4aS,8aR,9aS)-3-methyl-4-[(Z)-2-(1-methylimidazol-2-yl)ethenyl]-3a,4,4a,5,6,7,8,8a,9,9a-decahydro-3H-benzo[f][2]benzofuran-1-one is C[C@@H]1OC(=O)[C@H]2C[C@H]3CCCC[C@@H]3[C@@H](/C=C\c3nccn3C)[C@@H]12.
What is the InChIKey of (3S,3aR,4R,4aS,8aR,9aS)-3-methyl-4-[(Z)-2-(1-methylimidazol-2-yl)ethenyl]-3a,4,4a,5,6,7,8,8a,9,9a-decahydro-3H-benzo[f][2]benzofuran-1-one?
The InChIKey is ZERVBIHDKZGNEU-UWRSILNISA-N. The full InChI is InChI=1S/C19H26N2O2/c1-12-18-15(7-8-17-20-9-10-21(17)2)14-6-4-3-5-13(14)11-16(18)19(22)23-12/h7-10,12-16,18H,3-6,11H2,1-2H3/b8-7-/t12-,13+,14-,15+,16-,18+/m0/s1.
What are the key properties of (3S,3aR,4R,4aS,8aR,9aS)-3-methyl-4-[(Z)-2-(1-methylimidazol-2-yl)ethenyl]-3a,4,4a,5,6,7,8,8a,9,9a-decahydro-3H-benzo[f][2]benzofuran-1-one?
(3S,3aR,4R,4aS,8aR,9aS)-3-methyl-4-[(Z)-2-(1-methylimidazol-2-yl)ethenyl]-3a,4,4a,5,6,7,8,8a,9,9a-decahydro-3H-benzo[f][2]benzofuran-1-one has a molecular weight of 314.43 g/mol, XLogP of 3.44, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,3aR,4R,4aS,8aR,9aS)-3-methyl-4-[(Z)-2-(1-methylimidazol-2-yl)ethenyl]-3a,4,4a,5,6,7,8,8a,9,9a-decahydro-3H-benzo[f][2]benzofuran-1-one is sourced from PubChem (CID 11109827), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).