(3R,3aS,8aR,9aR)-3-[[(3S,4S)-3-(1,3-benzodioxol-5-yloxymethyl)-4-(4-fluorophenyl)piperidin-1-yl]methyl]-5,8a-dimethyl-3,3a,4,6,7,8,9,9a-octahydrobenzo[f][1]benzofuran-2-one

C34H40FNO5 — CID 163077976

IUPAC(3R,3aS,8aR,9aR)-3-[[(3S,4S)-3-(1,3-benzodioxol-5-yloxymethyl)-4-(4-fluorophenyl)piperidin-1-yl]methyl]-5,8a-dimethyl-3,3a,4,6,7,8,9,9a-octahydrobenzo[f][1]benzofuran-2-one
SMILESCC1=C2C[C@H]3[C@H](CN4CC[C@H](c5ccc(F)cc5)[C@H](COc5ccc6c(c5)OCO6)C4)C(=O)O[C@@H]3C[C@@]2(C)CCC1
InChIInChI=1S/C34H40FNO5/c1-21-4-3-12-34(2)16-32-27(15-29(21)34)28(33(37)41-32)18-36-13-11-26(22-5-7-24(35)8-6-22)23(17-36)19-38-25-9-10-30-31(14-25)40-20-39-30/h5-10,14,23,26-28,32H,3-4,11-13,15-20H2,1-2H3/t23-,26+,27-,28-,32+,34+/m0/s1
InChIKeyJGPPKNUAZRWESR-ANQJQRSVSA-N
MW561.69 g/mol
LogP6.50
Rot. Bonds6

About (3R,3aS,8aR,9aR)-3-[[(3S,4S)-3-(1,3-benzodioxol-5-yloxymethyl)-4-(4-fluorophenyl)piperidin-1-yl]methyl]-5,8a-dimethyl-3,3a,4,6,7,8,9,9a-octahydrobenzo[f][1]benzofuran-2-one

(3R,3aS,8aR,9aR)-3-[[(3S,4S)-3-(1,3-benzodioxol-5-yloxymethyl)-4-(4-fluorophenyl)piperidin-1-yl]methyl]-5,8a-dimethyl-3,3a,4,6,7,8,9,9a-octahydrobenzo[f][1]benzofuran-2-one (PubChem CID 163077976) has the molecular formula C34H40FNO5 and a molecular weight of 561.69 g/mol. Its IUPAC name is (3R,3aS,8aR,9aR)-3-[[(3S,4S)-3-(1,3-benzodioxol-5-yloxymethyl)-4-(4-fluorophenyl)piperidin-1-yl]methyl]-5,8a-dimethyl-3,3a,4,6,7,8,9,9a-octahydrobenzo[f][1]benzofuran-2-one.

Molecular Properties

Compound Name(3R,3aS,8aR,9aR)-3-[[(3S,4S)-3-(1,3-benzodioxol-5-yloxymethyl)-4-(4-fluorophenyl)piperidin-1-yl]methyl]-5,8a-dimethyl-3,3a,4,6,7,8,9,9a-octahydrobenzo[f][1]benzofuran-2-one
PubChem CID163077976
Molecular FormulaC34H40FNO5
Molecular Weight561.69 g/mol
Exact Mass561.29
IUPAC Name(3R,3aS,8aR,9aR)-3-[[(3S,4S)-3-(1,3-benzodioxol-5-yloxymethyl)-4-(4-fluorophenyl)piperidin-1-yl]methyl]-5,8a-dimethyl-3,3a,4,6,7,8,9,9a-octahydrobenzo[f][1]benzofuran-2-one
SMILESCC1=C2C[C@H]3[C@H](CN4CC[C@H](c5ccc(F)cc5)[C@H](COc5ccc6c(c5)OCO6)C4)C(=O)O[C@@H]3C[C@@]2(C)CCC1
InChIInChI=1S/C34H40FNO5/c1-21-4-3-12-34(2)16-32-27(15-29(21)34)28(33(37)41-32)18-36-13-11-26(22-5-7-24(35)8-6-22)23(17-36)19-38-25-9-10-30-31(14-25)40-20-39-30/h5-10,14,23,26-28,32H,3-4,11-13,15-20H2,1-2H3/t23-,26+,27-,28-,32+,34+/m0/s1
InChIKeyJGPPKNUAZRWESR-ANQJQRSVSA-N
XLogP6.50
TPSA57.23 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500561.69
LogP ≤ 56.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze (3R,3aS,8aR,9aR)-3-[[(3S,4S)-3-(1,3-benzodioxol-5-yloxymethyl)-4-(4-fluorophenyl)piperidin-1-yl]methyl]-5,8a-dimethyl-3,3a,4,6,7,8,9,9a-octahydrobenzo[f][1]benzofuran-2-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3R,3aS,8aR,9aR)-3-[[(3S,4S)-3-(1,3-benzodioxol-5-yloxymethyl)-4-(4-fluorophenyl)piperidin-1-yl]methyl]-5,8a-dimethyl-3,3a,4,6,7,8,9,9a-octahydrobenzo[f][1]benzofuran-2-one?
The IUPAC name of (3R,3aS,8aR,9aR)-3-[[(3S,4S)-3-(1,3-benzodioxol-5-yloxymethyl)-4-(4-fluorophenyl)piperidin-1-yl]methyl]-5,8a-dimethyl-3,3a,4,6,7,8,9,9a-octahydrobenzo[f][1]benzofuran-2-one (CID 163077976) is (3R,3aS,8aR,9aR)-3-[[(3S,4S)-3-(1,3-benzodioxol-5-yloxymethyl)-4-(4-fluorophenyl)piperidin-1-yl]methyl]-5,8a-dimethyl-3,3a,4,6,7,8,9,9a-octahydrobenzo[f][1]benzofuran-2-one.
What is the SMILES notation for (3R,3aS,8aR,9aR)-3-[[(3S,4S)-3-(1,3-benzodioxol-5-yloxymethyl)-4-(4-fluorophenyl)piperidin-1-yl]methyl]-5,8a-dimethyl-3,3a,4,6,7,8,9,9a-octahydrobenzo[f][1]benzofuran-2-one?
The canonical SMILES for (3R,3aS,8aR,9aR)-3-[[(3S,4S)-3-(1,3-benzodioxol-5-yloxymethyl)-4-(4-fluorophenyl)piperidin-1-yl]methyl]-5,8a-dimethyl-3,3a,4,6,7,8,9,9a-octahydrobenzo[f][1]benzofuran-2-one is CC1=C2C[C@H]3[C@H](CN4CC[C@H](c5ccc(F)cc5)[C@H](COc5ccc6c(c5)OCO6)C4)C(=O)O[C@@H]3C[C@@]2(C)CCC1.
What is the InChIKey of (3R,3aS,8aR,9aR)-3-[[(3S,4S)-3-(1,3-benzodioxol-5-yloxymethyl)-4-(4-fluorophenyl)piperidin-1-yl]methyl]-5,8a-dimethyl-3,3a,4,6,7,8,9,9a-octahydrobenzo[f][1]benzofuran-2-one?
The InChIKey is JGPPKNUAZRWESR-ANQJQRSVSA-N. The full InChI is InChI=1S/C34H40FNO5/c1-21-4-3-12-34(2)16-32-27(15-29(21)34)28(33(37)41-32)18-36-13-11-26(22-5-7-24(35)8-6-22)23(17-36)19-38-25-9-10-30-31(14-25)40-20-39-30/h5-10,14,23,26-28,32H,3-4,11-13,15-20H2,1-2H3/t23-,26+,27-,28-,32+,34+/m0/s1.
What are the key properties of (3R,3aS,8aR,9aR)-3-[[(3S,4S)-3-(1,3-benzodioxol-5-yloxymethyl)-4-(4-fluorophenyl)piperidin-1-yl]methyl]-5,8a-dimethyl-3,3a,4,6,7,8,9,9a-octahydrobenzo[f][1]benzofuran-2-one?
(3R,3aS,8aR,9aR)-3-[[(3S,4S)-3-(1,3-benzodioxol-5-yloxymethyl)-4-(4-fluorophenyl)piperidin-1-yl]methyl]-5,8a-dimethyl-3,3a,4,6,7,8,9,9a-octahydrobenzo[f][1]benzofuran-2-one has a molecular weight of 561.69 g/mol, XLogP of 6.50, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,3aS,8aR,9aR)-3-[[(3S,4S)-3-(1,3-benzodioxol-5-yloxymethyl)-4-(4-fluorophenyl)piperidin-1-yl]methyl]-5,8a-dimethyl-3,3a,4,6,7,8,9,9a-octahydrobenzo[f][1]benzofuran-2-one is sourced from PubChem (CID 163077976), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).