4-[(2S,3aR,5aS,6R,7R,9aR,9bS)-6-[[(3-fluorophenyl)methylamino]methyl]-7-hydroxy-3a,6,9a-trimethyl-2,4,5,5a,7,8,9,9b-octahydro-1H-benzo[e][1]benzofuran-2-yl]-2H-furan-5-one

C27H36FNO4 — CID 177188211

IUPAC4-[(2S,3aR,5aS,6R,7R,9aR,9bS)-6-[[(3-fluorophenyl)methylamino]methyl]-7-hydroxy-3a,6,9a-trimethyl-2,4,5,5a,7,8,9,9b-octahydro-1H-benzo[e][1]benzofuran-2-yl]-2H-furan-5-one
SMILESC[C@]1(CNCc2cccc(F)c2)[C@H]2CC[C@@]3(C)O[C@H](C4=CCOC4=O)C[C@H]3[C@]2(C)CC[C@H]1O
InChIInChI=1S/C27H36FNO4/c1-25-10-8-23(30)26(2,16-29-15-17-5-4-6-18(28)13-17)21(25)7-11-27(3)22(25)14-20(33-27)19-9-12-32-24(19)31/h4-6,9,13,20-23,29-30H,7-8,10-12,14-16H2,1-3H3/t20-,21-,22-,23+,25+,26-,27+/m0/s1
InChIKeyAXPYPRIPTMOGAC-FFMPXIGLSA-N
MW457.59 g/mol
LogP4.14
Rot. Bonds5

About 4-[(2S,3aR,5aS,6R,7R,9aR,9bS)-6-[[(3-fluorophenyl)methylamino]methyl]-7-hydroxy-3a,6,9a-trimethyl-2,4,5,5a,7,8,9,9b-octahydro-1H-benzo[e][1]benzofuran-2-yl]-2H-furan-5-one

4-[(2S,3aR,5aS,6R,7R,9aR,9bS)-6-[[(3-fluorophenyl)methylamino]methyl]-7-hydroxy-3a,6,9a-trimethyl-2,4,5,5a,7,8,9,9b-octahydro-1H-benzo[e][1]benzofuran-2-yl]-2H-furan-5-one (PubChem CID 177188211) has the molecular formula C27H36FNO4 and a molecular weight of 457.59 g/mol. Its IUPAC name is 4-[(2S,3aR,5aS,6R,7R,9aR,9bS)-6-[[(3-fluorophenyl)methylamino]methyl]-7-hydroxy-3a,6,9a-trimethyl-2,4,5,5a,7,8,9,9b-octahydro-1H-benzo[e][1]benzofuran-2-yl]-2H-furan-5-one.

Molecular Properties

Compound Name4-[(2S,3aR,5aS,6R,7R,9aR,9bS)-6-[[(3-fluorophenyl)methylamino]methyl]-7-hydroxy-3a,6,9a-trimethyl-2,4,5,5a,7,8,9,9b-octahydro-1H-benzo[e][1]benzofuran-2-yl]-2H-furan-5-one
PubChem CID177188211
Molecular FormulaC27H36FNO4
Molecular Weight457.59 g/mol
Exact Mass457.26
IUPAC Name4-[(2S,3aR,5aS,6R,7R,9aR,9bS)-6-[[(3-fluorophenyl)methylamino]methyl]-7-hydroxy-3a,6,9a-trimethyl-2,4,5,5a,7,8,9,9b-octahydro-1H-benzo[e][1]benzofuran-2-yl]-2H-furan-5-one
SMILESC[C@]1(CNCc2cccc(F)c2)[C@H]2CC[C@@]3(C)O[C@H](C4=CCOC4=O)C[C@H]3[C@]2(C)CC[C@H]1O
InChIInChI=1S/C27H36FNO4/c1-25-10-8-23(30)26(2,16-29-15-17-5-4-6-18(28)13-17)21(25)7-11-27(3)22(25)14-20(33-27)19-9-12-32-24(19)31/h4-6,9,13,20-23,29-30H,7-8,10-12,14-16H2,1-3H3/t20-,21-,22-,23+,25+,26-,27+/m0/s1
InChIKeyAXPYPRIPTMOGAC-FFMPXIGLSA-N
XLogP4.14
TPSA67.79 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.59
LogP ≤ 54.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 4-[(2S,3aR,5aS,6R,7R,9aR,9bS)-6-[[(3-fluorophenyl)methylamino]methyl]-7-hydroxy-3a,6,9a-trimethyl-2,4,5,5a,7,8,9,9b-octahydro-1H-benzo[e][1]benzofuran-2-yl]-2H-furan-5-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[(2S,3aR,5aS,6R,7R,9aR,9bS)-6-[[(3-fluorophenyl)methylamino]methyl]-7-hydroxy-3a,6,9a-trimethyl-2,4,5,5a,7,8,9,9b-octahydro-1H-benzo[e][1]benzofuran-2-yl]-2H-furan-5-one?
The IUPAC name of 4-[(2S,3aR,5aS,6R,7R,9aR,9bS)-6-[[(3-fluorophenyl)methylamino]methyl]-7-hydroxy-3a,6,9a-trimethyl-2,4,5,5a,7,8,9,9b-octahydro-1H-benzo[e][1]benzofuran-2-yl]-2H-furan-5-one (CID 177188211) is 4-[(2S,3aR,5aS,6R,7R,9aR,9bS)-6-[[(3-fluorophenyl)methylamino]methyl]-7-hydroxy-3a,6,9a-trimethyl-2,4,5,5a,7,8,9,9b-octahydro-1H-benzo[e][1]benzofuran-2-yl]-2H-furan-5-one.
What is the SMILES notation for 4-[(2S,3aR,5aS,6R,7R,9aR,9bS)-6-[[(3-fluorophenyl)methylamino]methyl]-7-hydroxy-3a,6,9a-trimethyl-2,4,5,5a,7,8,9,9b-octahydro-1H-benzo[e][1]benzofuran-2-yl]-2H-furan-5-one?
The canonical SMILES for 4-[(2S,3aR,5aS,6R,7R,9aR,9bS)-6-[[(3-fluorophenyl)methylamino]methyl]-7-hydroxy-3a,6,9a-trimethyl-2,4,5,5a,7,8,9,9b-octahydro-1H-benzo[e][1]benzofuran-2-yl]-2H-furan-5-one is C[C@]1(CNCc2cccc(F)c2)[C@H]2CC[C@@]3(C)O[C@H](C4=CCOC4=O)C[C@H]3[C@]2(C)CC[C@H]1O.
What is the InChIKey of 4-[(2S,3aR,5aS,6R,7R,9aR,9bS)-6-[[(3-fluorophenyl)methylamino]methyl]-7-hydroxy-3a,6,9a-trimethyl-2,4,5,5a,7,8,9,9b-octahydro-1H-benzo[e][1]benzofuran-2-yl]-2H-furan-5-one?
The InChIKey is AXPYPRIPTMOGAC-FFMPXIGLSA-N. The full InChI is InChI=1S/C27H36FNO4/c1-25-10-8-23(30)26(2,16-29-15-17-5-4-6-18(28)13-17)21(25)7-11-27(3)22(25)14-20(33-27)19-9-12-32-24(19)31/h4-6,9,13,20-23,29-30H,7-8,10-12,14-16H2,1-3H3/t20-,21-,22-,23+,25+,26-,27+/m0/s1.
What are the key properties of 4-[(2S,3aR,5aS,6R,7R,9aR,9bS)-6-[[(3-fluorophenyl)methylamino]methyl]-7-hydroxy-3a,6,9a-trimethyl-2,4,5,5a,7,8,9,9b-octahydro-1H-benzo[e][1]benzofuran-2-yl]-2H-furan-5-one?
4-[(2S,3aR,5aS,6R,7R,9aR,9bS)-6-[[(3-fluorophenyl)methylamino]methyl]-7-hydroxy-3a,6,9a-trimethyl-2,4,5,5a,7,8,9,9b-octahydro-1H-benzo[e][1]benzofuran-2-yl]-2H-furan-5-one has a molecular weight of 457.59 g/mol, XLogP of 4.14, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2S,3aR,5aS,6R,7R,9aR,9bS)-6-[[(3-fluorophenyl)methylamino]methyl]-7-hydroxy-3a,6,9a-trimethyl-2,4,5,5a,7,8,9,9b-octahydro-1H-benzo[e][1]benzofuran-2-yl]-2H-furan-5-one is sourced from PubChem (CID 177188211), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).