4-hydroxy-3-[[2-[hydroxy(diphenyl)methyl]pyrrolidin-1-yl]methyl]-4a,5-dimethyl-3,3a,4,5,6,7,9,9a-octahydrobenzo[f][1]benzofuran-2-one

C32H39NO4 — CID 3648212

IUPAC4-hydroxy-3-[[2-[hydroxy(diphenyl)methyl]pyrrolidin-1-yl]methyl]-4a,5-dimethyl-3,3a,4,5,6,7,9,9a-octahydrobenzo[f][1]benzofuran-2-one
SMILESCC1CCC=C2CC3OC(=O)C(CN4CCCC4C(O)(c4ccccc4)c4ccccc4)C3C(O)C21C
InChIInChI=1S/C32H39NO4/c1-21-11-9-16-24-19-26-28(29(34)31(21,24)2)25(30(35)37-26)20-33-18-10-17-27(33)32(36,22-12-5-3-6-13-22)23-14-7-4-8-15-23/h3-8,12-16,21,25-29,34,36H,9-11,17-20H2,1-2H3
InChIKeyMJIFBPRYNAVXBN-UHFFFAOYSA-N
MW501.67 g/mol
LogP4.67
Rot. Bonds5

About 4-hydroxy-3-[[2-[hydroxy(diphenyl)methyl]pyrrolidin-1-yl]methyl]-4a,5-dimethyl-3,3a,4,5,6,7,9,9a-octahydrobenzo[f][1]benzofuran-2-one

4-hydroxy-3-[[2-[hydroxy(diphenyl)methyl]pyrrolidin-1-yl]methyl]-4a,5-dimethyl-3,3a,4,5,6,7,9,9a-octahydrobenzo[f][1]benzofuran-2-one (PubChem CID 3648212) has the molecular formula C32H39NO4 and a molecular weight of 501.67 g/mol. Its IUPAC name is 4-hydroxy-3-[[2-[hydroxy(diphenyl)methyl]pyrrolidin-1-yl]methyl]-4a,5-dimethyl-3,3a,4,5,6,7,9,9a-octahydrobenzo[f][1]benzofuran-2-one.

Molecular Properties

Compound Name4-hydroxy-3-[[2-[hydroxy(diphenyl)methyl]pyrrolidin-1-yl]methyl]-4a,5-dimethyl-3,3a,4,5,6,7,9,9a-octahydrobenzo[f][1]benzofuran-2-one
PubChem CID3648212
Molecular FormulaC32H39NO4
Molecular Weight501.67 g/mol
Exact Mass501.29
IUPAC Name4-hydroxy-3-[[2-[hydroxy(diphenyl)methyl]pyrrolidin-1-yl]methyl]-4a,5-dimethyl-3,3a,4,5,6,7,9,9a-octahydrobenzo[f][1]benzofuran-2-one
SMILESCC1CCC=C2CC3OC(=O)C(CN4CCCC4C(O)(c4ccccc4)c4ccccc4)C3C(O)C21C
InChIInChI=1S/C32H39NO4/c1-21-11-9-16-24-19-26-28(29(34)31(21,24)2)25(30(35)37-26)20-33-18-10-17-27(33)32(36,22-12-5-3-6-13-22)23-14-7-4-8-15-23/h3-8,12-16,21,25-29,34,36H,9-11,17-20H2,1-2H3
InChIKeyMJIFBPRYNAVXBN-UHFFFAOYSA-N
XLogP4.67
TPSA70.00 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500501.67
LogP ≤ 54.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-hydroxy-3-[[2-[hydroxy(diphenyl)methyl]pyrrolidin-1-yl]methyl]-4a,5-dimethyl-3,3a,4,5,6,7,9,9a-octahydrobenzo[f][1]benzofuran-2-one?
The IUPAC name of 4-hydroxy-3-[[2-[hydroxy(diphenyl)methyl]pyrrolidin-1-yl]methyl]-4a,5-dimethyl-3,3a,4,5,6,7,9,9a-octahydrobenzo[f][1]benzofuran-2-one (CID 3648212) is 4-hydroxy-3-[[2-[hydroxy(diphenyl)methyl]pyrrolidin-1-yl]methyl]-4a,5-dimethyl-3,3a,4,5,6,7,9,9a-octahydrobenzo[f][1]benzofuran-2-one.
What is the SMILES notation for 4-hydroxy-3-[[2-[hydroxy(diphenyl)methyl]pyrrolidin-1-yl]methyl]-4a,5-dimethyl-3,3a,4,5,6,7,9,9a-octahydrobenzo[f][1]benzofuran-2-one?
The canonical SMILES for 4-hydroxy-3-[[2-[hydroxy(diphenyl)methyl]pyrrolidin-1-yl]methyl]-4a,5-dimethyl-3,3a,4,5,6,7,9,9a-octahydrobenzo[f][1]benzofuran-2-one is CC1CCC=C2CC3OC(=O)C(CN4CCCC4C(O)(c4ccccc4)c4ccccc4)C3C(O)C21C.
What is the InChIKey of 4-hydroxy-3-[[2-[hydroxy(diphenyl)methyl]pyrrolidin-1-yl]methyl]-4a,5-dimethyl-3,3a,4,5,6,7,9,9a-octahydrobenzo[f][1]benzofuran-2-one?
The InChIKey is MJIFBPRYNAVXBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H39NO4/c1-21-11-9-16-24-19-26-28(29(34)31(21,24)2)25(30(35)37-26)20-33-18-10-17-27(33)32(36,22-12-5-3-6-13-22)23-14-7-4-8-15-23/h3-8,12-16,21,25-29,34,36H,9-11,17-20H2,1-2H3.
What are the key properties of 4-hydroxy-3-[[2-[hydroxy(diphenyl)methyl]pyrrolidin-1-yl]methyl]-4a,5-dimethyl-3,3a,4,5,6,7,9,9a-octahydrobenzo[f][1]benzofuran-2-one?
4-hydroxy-3-[[2-[hydroxy(diphenyl)methyl]pyrrolidin-1-yl]methyl]-4a,5-dimethyl-3,3a,4,5,6,7,9,9a-octahydrobenzo[f][1]benzofuran-2-one has a molecular weight of 501.67 g/mol, XLogP of 4.67, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-hydroxy-3-[[2-[hydroxy(diphenyl)methyl]pyrrolidin-1-yl]methyl]-4a,5-dimethyl-3,3a,4,5,6,7,9,9a-octahydrobenzo[f][1]benzofuran-2-one is sourced from PubChem (CID 3648212), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).