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

C19H28N2O2 — CID 10286461

IUPAC(3S,4R)-3-methyl-4-[(E)-2-(1-methyl-4,5-dihydroimidazol-2-yl)ethenyl]-3a,4,4a,5,6,7,8,8a,9,9a-decahydro-3H-benzo[f][2]benzofuran-1-one
SMILESCC1OC(=O)C2CC3CCCCC3[C@@H](/C=C/C3=NCCN3C)C12
InChIInChI=1S/C19H28N2O2/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/h7-8,12-16,18H,3-6,9-11H2,1-2H3/b8-7+/t12?,13?,14?,15-,16?,18?/m1/s1
InChIKeyGPMDFMBVELQRMV-JXUUWJAZSA-N
MW316.45 g/mol
LogP2.89
Rot. Bonds2

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

(3S,4R)-3-methyl-4-[(E)-2-(1-methyl-4,5-dihydroimidazol-2-yl)ethenyl]-3a,4,4a,5,6,7,8,8a,9,9a-decahydro-3H-benzo[f][2]benzofuran-1-one (PubChem CID 10286461) has the molecular formula C19H28N2O2 and a molecular weight of 316.45 g/mol. Its IUPAC name is (3S,4R)-3-methyl-4-[(E)-2-(1-methyl-4,5-dihydroimidazol-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,4R)-3-methyl-4-[(E)-2-(1-methyl-4,5-dihydroimidazol-2-yl)ethenyl]-3a,4,4a,5,6,7,8,8a,9,9a-decahydro-3H-benzo[f][2]benzofuran-1-one
PubChem CID10286461
Molecular FormulaC19H28N2O2
Molecular Weight316.45 g/mol
Exact Mass316.22
IUPAC Name(3S,4R)-3-methyl-4-[(E)-2-(1-methyl-4,5-dihydroimidazol-2-yl)ethenyl]-3a,4,4a,5,6,7,8,8a,9,9a-decahydro-3H-benzo[f][2]benzofuran-1-one
SMILESCC1OC(=O)C2CC3CCCCC3[C@@H](/C=C/C3=NCCN3C)C12
InChIInChI=1S/C19H28N2O2/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/h7-8,12-16,18H,3-6,9-11H2,1-2H3/b8-7+/t12?,13?,14?,15-,16?,18?/m1/s1
InChIKeyGPMDFMBVELQRMV-JXUUWJAZSA-N
XLogP2.89
TPSA41.90 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.45
LogP ≤ 52.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze (3S,4R)-3-methyl-4-[(E)-2-(1-methyl-4,5-dihydroimidazol-2-yl)ethenyl]-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 (3S,4R)-3-methyl-4-[(E)-2-(1-methyl-4,5-dihydroimidazol-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,4R)-3-methyl-4-[(E)-2-(1-methyl-4,5-dihydroimidazol-2-yl)ethenyl]-3a,4,4a,5,6,7,8,8a,9,9a-decahydro-3H-benzo[f][2]benzofuran-1-one (CID 10286461) is (3S,4R)-3-methyl-4-[(E)-2-(1-methyl-4,5-dihydroimidazol-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,4R)-3-methyl-4-[(E)-2-(1-methyl-4,5-dihydroimidazol-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,4R)-3-methyl-4-[(E)-2-(1-methyl-4,5-dihydroimidazol-2-yl)ethenyl]-3a,4,4a,5,6,7,8,8a,9,9a-decahydro-3H-benzo[f][2]benzofuran-1-one is CC1OC(=O)C2CC3CCCCC3[C@@H](/C=C/C3=NCCN3C)C12.
What is the InChIKey of (3S,4R)-3-methyl-4-[(E)-2-(1-methyl-4,5-dihydroimidazol-2-yl)ethenyl]-3a,4,4a,5,6,7,8,8a,9,9a-decahydro-3H-benzo[f][2]benzofuran-1-one?
The InChIKey is GPMDFMBVELQRMV-JXUUWJAZSA-N. The full InChI is InChI=1S/C19H28N2O2/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/h7-8,12-16,18H,3-6,9-11H2,1-2H3/b8-7+/t12?,13?,14?,15-,16?,18?/m1/s1.
What are the key properties of (3S,4R)-3-methyl-4-[(E)-2-(1-methyl-4,5-dihydroimidazol-2-yl)ethenyl]-3a,4,4a,5,6,7,8,8a,9,9a-decahydro-3H-benzo[f][2]benzofuran-1-one?
(3S,4R)-3-methyl-4-[(E)-2-(1-methyl-4,5-dihydroimidazol-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 316.45 g/mol, XLogP of 2.89, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4R)-3-methyl-4-[(E)-2-(1-methyl-4,5-dihydroimidazol-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 10286461), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).