1-[1-[5-(4,8-dimethylnonyl)-1,3-dihydroxy-4,5,6,7-tetrahydroisoindol-2-yl]propan-2-yloxy]propan-2-yl benzoate

C32H49NO5 — CID 123970958

IUPAC1-[1-[5-(4,8-dimethylnonyl)-1,3-dihydroxy-4,5,6,7-tetrahydroisoindol-2-yl]propan-2-yloxy]propan-2-yl benzoate
SMILESCC(C)CCCC(C)CCCC1CCc2c(c(O)n(CC(C)OCC(C)OC(=O)c3ccccc3)c2O)C1
InChIInChI=1S/C32H49NO5/c1-22(2)11-9-12-23(3)13-10-14-26-17-18-28-29(19-26)31(35)33(30(28)34)20-24(4)37-21-25(5)38-32(36)27-15-7-6-8-16-27/h6-8,15-16,22-26,34-35H,9-14,17-21H2,1-5H3
InChIKeyGNMXTELHPFLUPN-UHFFFAOYSA-N
MW527.75 g/mol
LogP7.29
Rot. Bonds15

About 1-[1-[5-(4,8-dimethylnonyl)-1,3-dihydroxy-4,5,6,7-tetrahydroisoindol-2-yl]propan-2-yloxy]propan-2-yl benzoate

1-[1-[5-(4,8-dimethylnonyl)-1,3-dihydroxy-4,5,6,7-tetrahydroisoindol-2-yl]propan-2-yloxy]propan-2-yl benzoate (PubChem CID 123970958) has the molecular formula C32H49NO5 and a molecular weight of 527.75 g/mol. Its IUPAC name is 1-[1-[5-(4,8-dimethylnonyl)-1,3-dihydroxy-4,5,6,7-tetrahydroisoindol-2-yl]propan-2-yloxy]propan-2-yl benzoate.

Molecular Properties

Compound Name1-[1-[5-(4,8-dimethylnonyl)-1,3-dihydroxy-4,5,6,7-tetrahydroisoindol-2-yl]propan-2-yloxy]propan-2-yl benzoate
PubChem CID123970958
Molecular FormulaC32H49NO5
Molecular Weight527.75 g/mol
Exact Mass527.36
IUPAC Name1-[1-[5-(4,8-dimethylnonyl)-1,3-dihydroxy-4,5,6,7-tetrahydroisoindol-2-yl]propan-2-yloxy]propan-2-yl benzoate
SMILESCC(C)CCCC(C)CCCC1CCc2c(c(O)n(CC(C)OCC(C)OC(=O)c3ccccc3)c2O)C1
InChIInChI=1S/C32H49NO5/c1-22(2)11-9-12-23(3)13-10-14-26-17-18-28-29(19-26)31(35)33(30(28)34)20-24(4)37-21-25(5)38-32(36)27-15-7-6-8-16-27/h6-8,15-16,22-26,34-35H,9-14,17-21H2,1-5H3
InChIKeyGNMXTELHPFLUPN-UHFFFAOYSA-N
XLogP7.29
TPSA80.92 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds15
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500527.75
LogP ≤ 57.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-[1-[5-(4,8-dimethylnonyl)-1,3-dihydroxy-4,5,6,7-tetrahydroisoindol-2-yl]propan-2-yloxy]propan-2-yl benzoate?
The IUPAC name of 1-[1-[5-(4,8-dimethylnonyl)-1,3-dihydroxy-4,5,6,7-tetrahydroisoindol-2-yl]propan-2-yloxy]propan-2-yl benzoate (CID 123970958) is 1-[1-[5-(4,8-dimethylnonyl)-1,3-dihydroxy-4,5,6,7-tetrahydroisoindol-2-yl]propan-2-yloxy]propan-2-yl benzoate.
What is the SMILES notation for 1-[1-[5-(4,8-dimethylnonyl)-1,3-dihydroxy-4,5,6,7-tetrahydroisoindol-2-yl]propan-2-yloxy]propan-2-yl benzoate?
The canonical SMILES for 1-[1-[5-(4,8-dimethylnonyl)-1,3-dihydroxy-4,5,6,7-tetrahydroisoindol-2-yl]propan-2-yloxy]propan-2-yl benzoate is CC(C)CCCC(C)CCCC1CCc2c(c(O)n(CC(C)OCC(C)OC(=O)c3ccccc3)c2O)C1.
What is the InChIKey of 1-[1-[5-(4,8-dimethylnonyl)-1,3-dihydroxy-4,5,6,7-tetrahydroisoindol-2-yl]propan-2-yloxy]propan-2-yl benzoate?
The InChIKey is GNMXTELHPFLUPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H49NO5/c1-22(2)11-9-12-23(3)13-10-14-26-17-18-28-29(19-26)31(35)33(30(28)34)20-24(4)37-21-25(5)38-32(36)27-15-7-6-8-16-27/h6-8,15-16,22-26,34-35H,9-14,17-21H2,1-5H3.
What are the key properties of 1-[1-[5-(4,8-dimethylnonyl)-1,3-dihydroxy-4,5,6,7-tetrahydroisoindol-2-yl]propan-2-yloxy]propan-2-yl benzoate?
1-[1-[5-(4,8-dimethylnonyl)-1,3-dihydroxy-4,5,6,7-tetrahydroisoindol-2-yl]propan-2-yloxy]propan-2-yl benzoate has a molecular weight of 527.75 g/mol, XLogP of 7.29, 15 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-[5-(4,8-dimethylnonyl)-1,3-dihydroxy-4,5,6,7-tetrahydroisoindol-2-yl]propan-2-yloxy]propan-2-yl benzoate is sourced from PubChem (CID 123970958), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).