3-[[(2R,3aS,5aR,6R,9aR,9bS)-2-ethyl-5a,9b-dimethyl-1,2,3a,4,5,6,7,8,9,9a-decahydrobenzo[e][1]benzofuran-6-yl]methyl]-4-hydroxy-5,6-dimethylpyran-2-one

C24H36O4 — CID 155521983

IUPAC3-[[(2R,3aS,5aR,6R,9aR,9bS)-2-ethyl-5a,9b-dimethyl-1,2,3a,4,5,6,7,8,9,9a-decahydrobenzo[e][1]benzofuran-6-yl]methyl]-4-hydroxy-5,6-dimethylpyran-2-one
SMILESCC[C@@H]1C[C@@]2(C)[C@@H]3CCC[C@H](Cc4c(O)c(C)c(C)oc4=O)[C@@]3(C)CC[C@@H]2O1
InChIInChI=1S/C24H36O4/c1-6-17-13-24(5)19-9-7-8-16(23(19,4)11-10-20(24)28-17)12-18-21(25)14(2)15(3)27-22(18)26/h16-17,19-20,25H,6-13H2,1-5H3/t16-,17-,19-,20+,23-,24+/m1/s1
InChIKeyFCJKIYJGUCWWPU-ZQUWWABQSA-N
MW388.55 g/mol
LogP5.29
Rot. Bonds3

About 3-[[(2R,3aS,5aR,6R,9aR,9bS)-2-ethyl-5a,9b-dimethyl-1,2,3a,4,5,6,7,8,9,9a-decahydrobenzo[e][1]benzofuran-6-yl]methyl]-4-hydroxy-5,6-dimethylpyran-2-one

3-[[(2R,3aS,5aR,6R,9aR,9bS)-2-ethyl-5a,9b-dimethyl-1,2,3a,4,5,6,7,8,9,9a-decahydrobenzo[e][1]benzofuran-6-yl]methyl]-4-hydroxy-5,6-dimethylpyran-2-one (PubChem CID 155521983) has the molecular formula C24H36O4 and a molecular weight of 388.55 g/mol. Its IUPAC name is 3-[[(2R,3aS,5aR,6R,9aR,9bS)-2-ethyl-5a,9b-dimethyl-1,2,3a,4,5,6,7,8,9,9a-decahydrobenzo[e][1]benzofuran-6-yl]methyl]-4-hydroxy-5,6-dimethylpyran-2-one.

Molecular Properties

Compound Name3-[[(2R,3aS,5aR,6R,9aR,9bS)-2-ethyl-5a,9b-dimethyl-1,2,3a,4,5,6,7,8,9,9a-decahydrobenzo[e][1]benzofuran-6-yl]methyl]-4-hydroxy-5,6-dimethylpyran-2-one
PubChem CID155521983
Molecular FormulaC24H36O4
Molecular Weight388.55 g/mol
Exact Mass388.26
IUPAC Name3-[[(2R,3aS,5aR,6R,9aR,9bS)-2-ethyl-5a,9b-dimethyl-1,2,3a,4,5,6,7,8,9,9a-decahydrobenzo[e][1]benzofuran-6-yl]methyl]-4-hydroxy-5,6-dimethylpyran-2-one
SMILESCC[C@@H]1C[C@@]2(C)[C@@H]3CCC[C@H](Cc4c(O)c(C)c(C)oc4=O)[C@@]3(C)CC[C@@H]2O1
InChIInChI=1S/C24H36O4/c1-6-17-13-24(5)19-9-7-8-16(23(19,4)11-10-20(24)28-17)12-18-21(25)14(2)15(3)27-22(18)26/h16-17,19-20,25H,6-13H2,1-5H3/t16-,17-,19-,20+,23-,24+/m1/s1
InChIKeyFCJKIYJGUCWWPU-ZQUWWABQSA-N
XLogP5.29
TPSA59.67 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500388.55
LogP ≤ 55.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 3-[[(2R,3aS,5aR,6R,9aR,9bS)-2-ethyl-5a,9b-dimethyl-1,2,3a,4,5,6,7,8,9,9a-decahydrobenzo[e][1]benzofuran-6-yl]methyl]-4-hydroxy-5,6-dimethylpyran-2-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-[[(2R,3aS,5aR,6R,9aR,9bS)-2-ethyl-5a,9b-dimethyl-1,2,3a,4,5,6,7,8,9,9a-decahydrobenzo[e][1]benzofuran-6-yl]methyl]-4-hydroxy-5,6-dimethylpyran-2-one?
The IUPAC name of 3-[[(2R,3aS,5aR,6R,9aR,9bS)-2-ethyl-5a,9b-dimethyl-1,2,3a,4,5,6,7,8,9,9a-decahydrobenzo[e][1]benzofuran-6-yl]methyl]-4-hydroxy-5,6-dimethylpyran-2-one (CID 155521983) is 3-[[(2R,3aS,5aR,6R,9aR,9bS)-2-ethyl-5a,9b-dimethyl-1,2,3a,4,5,6,7,8,9,9a-decahydrobenzo[e][1]benzofuran-6-yl]methyl]-4-hydroxy-5,6-dimethylpyran-2-one.
What is the SMILES notation for 3-[[(2R,3aS,5aR,6R,9aR,9bS)-2-ethyl-5a,9b-dimethyl-1,2,3a,4,5,6,7,8,9,9a-decahydrobenzo[e][1]benzofuran-6-yl]methyl]-4-hydroxy-5,6-dimethylpyran-2-one?
The canonical SMILES for 3-[[(2R,3aS,5aR,6R,9aR,9bS)-2-ethyl-5a,9b-dimethyl-1,2,3a,4,5,6,7,8,9,9a-decahydrobenzo[e][1]benzofuran-6-yl]methyl]-4-hydroxy-5,6-dimethylpyran-2-one is CC[C@@H]1C[C@@]2(C)[C@@H]3CCC[C@H](Cc4c(O)c(C)c(C)oc4=O)[C@@]3(C)CC[C@@H]2O1.
What is the InChIKey of 3-[[(2R,3aS,5aR,6R,9aR,9bS)-2-ethyl-5a,9b-dimethyl-1,2,3a,4,5,6,7,8,9,9a-decahydrobenzo[e][1]benzofuran-6-yl]methyl]-4-hydroxy-5,6-dimethylpyran-2-one?
The InChIKey is FCJKIYJGUCWWPU-ZQUWWABQSA-N. The full InChI is InChI=1S/C24H36O4/c1-6-17-13-24(5)19-9-7-8-16(23(19,4)11-10-20(24)28-17)12-18-21(25)14(2)15(3)27-22(18)26/h16-17,19-20,25H,6-13H2,1-5H3/t16-,17-,19-,20+,23-,24+/m1/s1.
What are the key properties of 3-[[(2R,3aS,5aR,6R,9aR,9bS)-2-ethyl-5a,9b-dimethyl-1,2,3a,4,5,6,7,8,9,9a-decahydrobenzo[e][1]benzofuran-6-yl]methyl]-4-hydroxy-5,6-dimethylpyran-2-one?
3-[[(2R,3aS,5aR,6R,9aR,9bS)-2-ethyl-5a,9b-dimethyl-1,2,3a,4,5,6,7,8,9,9a-decahydrobenzo[e][1]benzofuran-6-yl]methyl]-4-hydroxy-5,6-dimethylpyran-2-one has a molecular weight of 388.55 g/mol, XLogP of 5.29, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[(2R,3aS,5aR,6R,9aR,9bS)-2-ethyl-5a,9b-dimethyl-1,2,3a,4,5,6,7,8,9,9a-decahydrobenzo[e][1]benzofuran-6-yl]methyl]-4-hydroxy-5,6-dimethylpyran-2-one is sourced from PubChem (CID 155521983), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).