6-[1,3-dihydroxy-2-(2-sulfooxyethyl)-7-(2,2,4,4-tetramethylpentyl)-4,7-dihydroisoindol-4-yl]-3,3,5,5-tetramethylhexanoic acid

C29H49NO8S — CID 123355137

IUPAC6-[1,3-dihydroxy-2-(2-sulfooxyethyl)-7-(2,2,4,4-tetramethylpentyl)-4,7-dihydroisoindol-4-yl]-3,3,5,5-tetramethylhexanoic acid
SMILESCC(C)(C)CC(C)(C)CC1C=CC(CC(C)(C)CC(C)(C)CC(=O)O)c2c1c(O)n(CCOS(=O)(=O)O)c2O
InChIInChI=1S/C29H49NO8S/c1-26(2,3)17-27(4,5)14-19-10-11-20(15-28(6,7)18-29(8,9)16-21(31)32)23-22(19)24(33)30(25(23)34)12-13-38-39(35,36)37/h10-11,19-20,33-34H,12-18H2,1-9H3,(H,31,32)(H,35,36,37)
InChIKeyCDJRRCUYRGPEBT-UHFFFAOYSA-N
MW571.78 g/mol
LogP6.62
Rot. Bonds13

About 6-[1,3-dihydroxy-2-(2-sulfooxyethyl)-7-(2,2,4,4-tetramethylpentyl)-4,7-dihydroisoindol-4-yl]-3,3,5,5-tetramethylhexanoic acid

6-[1,3-dihydroxy-2-(2-sulfooxyethyl)-7-(2,2,4,4-tetramethylpentyl)-4,7-dihydroisoindol-4-yl]-3,3,5,5-tetramethylhexanoic acid (PubChem CID 123355137) has the molecular formula C29H49NO8S and a molecular weight of 571.78 g/mol. Its IUPAC name is 6-[1,3-dihydroxy-2-(2-sulfooxyethyl)-7-(2,2,4,4-tetramethylpentyl)-4,7-dihydroisoindol-4-yl]-3,3,5,5-tetramethylhexanoic acid.

Molecular Properties

Compound Name6-[1,3-dihydroxy-2-(2-sulfooxyethyl)-7-(2,2,4,4-tetramethylpentyl)-4,7-dihydroisoindol-4-yl]-3,3,5,5-tetramethylhexanoic acid
PubChem CID123355137
Molecular FormulaC29H49NO8S
Molecular Weight571.78 g/mol
Exact Mass571.32
IUPAC Name6-[1,3-dihydroxy-2-(2-sulfooxyethyl)-7-(2,2,4,4-tetramethylpentyl)-4,7-dihydroisoindol-4-yl]-3,3,5,5-tetramethylhexanoic acid
SMILESCC(C)(C)CC(C)(C)CC1C=CC(CC(C)(C)CC(C)(C)CC(=O)O)c2c1c(O)n(CCOS(=O)(=O)O)c2O
InChIInChI=1S/C29H49NO8S/c1-26(2,3)17-27(4,5)14-19-10-11-20(15-28(6,7)18-29(8,9)16-21(31)32)23-22(19)24(33)30(25(23)34)12-13-38-39(35,36)37/h10-11,19-20,33-34H,12-18H2,1-9H3,(H,31,32)(H,35,36,37)
InChIKeyCDJRRCUYRGPEBT-UHFFFAOYSA-N
XLogP6.62
TPSA146.29 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds13
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500571.78
LogP ≤ 56.62
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

8-(1,3-Dihydroxy-5-methyl-4,5,6,7-tetrahydroisoindol-2-yl)-2-methylideneoctanoic acid
CID 53699760
6-(1,3-Dihydroxy-4,7-dihydroisoindol-2-yl)hexanoic acid
CID 53729526
2-Ethylhexyl 6-(1,3-dihydroxy-4,5-dihydroisoindol-2-yl)hexanoate
CID 53876971
trans-(1,3-dihydroxy-4,5,6,7-tetrahydroisoindol-2-yl)methyl (1R,3S)-2,2-dimethyl-3-(2-methylprop-1-enyl)cyclopropane-1-carboxylate
CID 54188885
(1,3-Dihydroxy-4,5,6,7-tetrahydroisoindol-2-yl)methyl 2,2-dimethyl-3-(2-methylprop-1-enyl)cyclopropane-1-carboxylate
CID 54188886
6-(1,3-Dihydroxy-5-methyl-4,5-dihydroisoindol-2-yl)hexanoic acid
CID 54376072
1-[(1,3-Dihydroxy-4,5,6,7-tetrahydroisoindol-2-yl)methyl]-2,2-dimethyl-3-(2-methylprop-1-enyl)cyclopropane-1-carboxylic acid
CID 54432709
Bis[2-(1,3-dihydroxy-4,7-dihydroisoindol-2-yl)ethyl] cyclohexane-1,2-dicarboxylate
CID 54519142
6-(3-Cyclobut-2-en-1-yl-4-cyclopropyl-2,5-dihydroxypyrrol-1-yl)hexanoic acid
CID 90831468
14,16-Dihydroxy-5,9,20-trimethyl-15-(2-sulfooxyethyl)-15-azahexacyclo[10.5.4.01,10.04,9.013,17.018,21]henicosa-13,16-diene-5-carboxylic acid
CID 123224608
2-Hydroxyethyl 13-[2,5-dihydroxy-1-(2-hydroxyethyl)pyrrol-3-yl]octadeca-9,11-dienoate
CID 123252881
7-[2,5-Dihydroxy-1-(2-sulfooxyethyl)pyrrol-3-yl]-3,3,5,5,12,12,14,14-octamethylpentadec-8-enoic acid
CID 123295966

Frequently Asked Questions

What is the IUPAC name of 6-[1,3-dihydroxy-2-(2-sulfooxyethyl)-7-(2,2,4,4-tetramethylpentyl)-4,7-dihydroisoindol-4-yl]-3,3,5,5-tetramethylhexanoic acid?
The IUPAC name of 6-[1,3-dihydroxy-2-(2-sulfooxyethyl)-7-(2,2,4,4-tetramethylpentyl)-4,7-dihydroisoindol-4-yl]-3,3,5,5-tetramethylhexanoic acid (CID 123355137) is 6-[1,3-dihydroxy-2-(2-sulfooxyethyl)-7-(2,2,4,4-tetramethylpentyl)-4,7-dihydroisoindol-4-yl]-3,3,5,5-tetramethylhexanoic acid.
What is the SMILES notation for 6-[1,3-dihydroxy-2-(2-sulfooxyethyl)-7-(2,2,4,4-tetramethylpentyl)-4,7-dihydroisoindol-4-yl]-3,3,5,5-tetramethylhexanoic acid?
The canonical SMILES for 6-[1,3-dihydroxy-2-(2-sulfooxyethyl)-7-(2,2,4,4-tetramethylpentyl)-4,7-dihydroisoindol-4-yl]-3,3,5,5-tetramethylhexanoic acid is CC(C)(C)CC(C)(C)CC1C=CC(CC(C)(C)CC(C)(C)CC(=O)O)c2c1c(O)n(CCOS(=O)(=O)O)c2O.
What is the InChIKey of 6-[1,3-dihydroxy-2-(2-sulfooxyethyl)-7-(2,2,4,4-tetramethylpentyl)-4,7-dihydroisoindol-4-yl]-3,3,5,5-tetramethylhexanoic acid?
The InChIKey is CDJRRCUYRGPEBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H49NO8S/c1-26(2,3)17-27(4,5)14-19-10-11-20(15-28(6,7)18-29(8,9)16-21(31)32)23-22(19)24(33)30(25(23)34)12-13-38-39(35,36)37/h10-11,19-20,33-34H,12-18H2,1-9H3,(H,31,32)(H,35,36,37).
What are the key properties of 6-[1,3-dihydroxy-2-(2-sulfooxyethyl)-7-(2,2,4,4-tetramethylpentyl)-4,7-dihydroisoindol-4-yl]-3,3,5,5-tetramethylhexanoic acid?
6-[1,3-dihydroxy-2-(2-sulfooxyethyl)-7-(2,2,4,4-tetramethylpentyl)-4,7-dihydroisoindol-4-yl]-3,3,5,5-tetramethylhexanoic acid has a molecular weight of 571.78 g/mol, XLogP of 6.62, 13 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[1,3-dihydroxy-2-(2-sulfooxyethyl)-7-(2,2,4,4-tetramethylpentyl)-4,7-dihydroisoindol-4-yl]-3,3,5,5-tetramethylhexanoic acid is sourced from PubChem (CID 123355137), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).