2-[[3-[[1,3-dihydroxy-5-(2,6,7,7-tetramethyloct-5-en-2-yl)-4,7-dihydroisoindol-2-yl]methyl]phenyl]methyl]-5-(2,6,7,7-tetramethyloct-5-en-2-yl)-4,7-dihydroisoindole-1,3-diol

C48H68N2O4 — CID 123310564

IUPAC2-[[3-[[1,3-dihydroxy-5-(2,6,7,7-tetramethyloct-5-en-2-yl)-4,7-dihydroisoindol-2-yl]methyl]phenyl]methyl]-5-(2,6,7,7-tetramethyloct-5-en-2-yl)-4,7-dihydroisoindole-1,3-diol
SMILESCC(=CCCC(C)(C)C1=CCc2c(c(O)n(Cc3cccc(Cn4c(O)c5c(c4O)CC(C(C)(C)CCC=C(C)C(C)(C)C)=CC5)c3)c2O)C1)C(C)(C)C
InChIInChI=1S/C48H68N2O4/c1-31(45(3,4)5)16-14-24-47(9,10)35-20-22-37-39(27-35)43(53)49(41(37)51)29-33-18-13-19-34(26-33)30-50-42(52)38-23-21-36(28-40(38)44(50)54)48(11,12)25-15-17-32(2)46(6,7)8/h13,16-21,26,51-54H,14-15,22-25,27-30H2,1-12H3
InChIKeyYNCZLSDOVOLREI-UHFFFAOYSA-N
MW737.08 g/mol
LogP11.86
Rot. Bonds12

About 2-[[3-[[1,3-dihydroxy-5-(2,6,7,7-tetramethyloct-5-en-2-yl)-4,7-dihydroisoindol-2-yl]methyl]phenyl]methyl]-5-(2,6,7,7-tetramethyloct-5-en-2-yl)-4,7-dihydroisoindole-1,3-diol

2-[[3-[[1,3-dihydroxy-5-(2,6,7,7-tetramethyloct-5-en-2-yl)-4,7-dihydroisoindol-2-yl]methyl]phenyl]methyl]-5-(2,6,7,7-tetramethyloct-5-en-2-yl)-4,7-dihydroisoindole-1,3-diol (PubChem CID 123310564) has the molecular formula C48H68N2O4 and a molecular weight of 737.08 g/mol. Its IUPAC name is 2-[[3-[[1,3-dihydroxy-5-(2,6,7,7-tetramethyloct-5-en-2-yl)-4,7-dihydroisoindol-2-yl]methyl]phenyl]methyl]-5-(2,6,7,7-tetramethyloct-5-en-2-yl)-4,7-dihydroisoindole-1,3-diol.

Molecular Properties

Compound Name2-[[3-[[1,3-dihydroxy-5-(2,6,7,7-tetramethyloct-5-en-2-yl)-4,7-dihydroisoindol-2-yl]methyl]phenyl]methyl]-5-(2,6,7,7-tetramethyloct-5-en-2-yl)-4,7-dihydroisoindole-1,3-diol
PubChem CID123310564
Molecular FormulaC48H68N2O4
Molecular Weight737.08 g/mol
Exact Mass736.52
IUPAC Name2-[[3-[[1,3-dihydroxy-5-(2,6,7,7-tetramethyloct-5-en-2-yl)-4,7-dihydroisoindol-2-yl]methyl]phenyl]methyl]-5-(2,6,7,7-tetramethyloct-5-en-2-yl)-4,7-dihydroisoindole-1,3-diol
SMILESCC(=CCCC(C)(C)C1=CCc2c(c(O)n(Cc3cccc(Cn4c(O)c5c(c4O)CC(C(C)(C)CCC=C(C)C(C)(C)C)=CC5)c3)c2O)C1)C(C)(C)C
InChIInChI=1S/C48H68N2O4/c1-31(45(3,4)5)16-14-24-47(9,10)35-20-22-37-39(27-35)43(53)49(41(37)51)29-33-18-13-19-34(26-33)30-50-42(52)38-23-21-36(28-40(38)44(50)54)48(11,12)25-15-17-32(2)46(6,7)8/h13,16-21,26,51-54H,14-15,22-25,27-30H2,1-12H3
InChIKeyYNCZLSDOVOLREI-UHFFFAOYSA-N
XLogP11.86
TPSA90.78 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500737.08
LogP ≤ 511.86
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 2-[[3-[[1,3-dihydroxy-5-(2,6,7,7-tetramethyloct-5-en-2-yl)-4,7-dihydroisoindol-2-yl]methyl]phenyl]methyl]-5-(2,6,7,7-tetramethyloct-5-en-2-yl)-4,7-dihydroisoindole-1,3-diol with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[[3-[[1,3-dihydroxy-5-(2,6,7,7-tetramethyloct-5-en-2-yl)-4,7-dihydroisoindol-2-yl]methyl]phenyl]methyl]-5-(2,6,7,7-tetramethyloct-5-en-2-yl)-4,7-dihydroisoindole-1,3-diol?
The IUPAC name of 2-[[3-[[1,3-dihydroxy-5-(2,6,7,7-tetramethyloct-5-en-2-yl)-4,7-dihydroisoindol-2-yl]methyl]phenyl]methyl]-5-(2,6,7,7-tetramethyloct-5-en-2-yl)-4,7-dihydroisoindole-1,3-diol (CID 123310564) is 2-[[3-[[1,3-dihydroxy-5-(2,6,7,7-tetramethyloct-5-en-2-yl)-4,7-dihydroisoindol-2-yl]methyl]phenyl]methyl]-5-(2,6,7,7-tetramethyloct-5-en-2-yl)-4,7-dihydroisoindole-1,3-diol.
What is the SMILES notation for 2-[[3-[[1,3-dihydroxy-5-(2,6,7,7-tetramethyloct-5-en-2-yl)-4,7-dihydroisoindol-2-yl]methyl]phenyl]methyl]-5-(2,6,7,7-tetramethyloct-5-en-2-yl)-4,7-dihydroisoindole-1,3-diol?
The canonical SMILES for 2-[[3-[[1,3-dihydroxy-5-(2,6,7,7-tetramethyloct-5-en-2-yl)-4,7-dihydroisoindol-2-yl]methyl]phenyl]methyl]-5-(2,6,7,7-tetramethyloct-5-en-2-yl)-4,7-dihydroisoindole-1,3-diol is CC(=CCCC(C)(C)C1=CCc2c(c(O)n(Cc3cccc(Cn4c(O)c5c(c4O)CC(C(C)(C)CCC=C(C)C(C)(C)C)=CC5)c3)c2O)C1)C(C)(C)C.
What is the InChIKey of 2-[[3-[[1,3-dihydroxy-5-(2,6,7,7-tetramethyloct-5-en-2-yl)-4,7-dihydroisoindol-2-yl]methyl]phenyl]methyl]-5-(2,6,7,7-tetramethyloct-5-en-2-yl)-4,7-dihydroisoindole-1,3-diol?
The InChIKey is YNCZLSDOVOLREI-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H68N2O4/c1-31(45(3,4)5)16-14-24-47(9,10)35-20-22-37-39(27-35)43(53)49(41(37)51)29-33-18-13-19-34(26-33)30-50-42(52)38-23-21-36(28-40(38)44(50)54)48(11,12)25-15-17-32(2)46(6,7)8/h13,16-21,26,51-54H,14-15,22-25,27-30H2,1-12H3.
What are the key properties of 2-[[3-[[1,3-dihydroxy-5-(2,6,7,7-tetramethyloct-5-en-2-yl)-4,7-dihydroisoindol-2-yl]methyl]phenyl]methyl]-5-(2,6,7,7-tetramethyloct-5-en-2-yl)-4,7-dihydroisoindole-1,3-diol?
2-[[3-[[1,3-dihydroxy-5-(2,6,7,7-tetramethyloct-5-en-2-yl)-4,7-dihydroisoindol-2-yl]methyl]phenyl]methyl]-5-(2,6,7,7-tetramethyloct-5-en-2-yl)-4,7-dihydroisoindole-1,3-diol has a molecular weight of 737.08 g/mol, XLogP of 11.86, 12 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3-[[1,3-dihydroxy-5-(2,6,7,7-tetramethyloct-5-en-2-yl)-4,7-dihydroisoindol-2-yl]methyl]phenyl]methyl]-5-(2,6,7,7-tetramethyloct-5-en-2-yl)-4,7-dihydroisoindole-1,3-diol is sourced from PubChem (CID 123310564), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).