2-[(1S,5S)-5-hydroxycyclopent-2-en-1-yl]-4,5,6,7-tetrahydroisoindole-1,3-diol

C13H17NO3 — CID 54253502

IUPAC2-[(1S,5S)-5-hydroxycyclopent-2-en-1-yl]-4,5,6,7-tetrahydroisoindole-1,3-diol
SMILESOc1c2c(c(O)n1[C@H]1C=CC[C@@H]1O)CCCC2
InChIInChI=1S/C13H17NO3/c15-11-7-3-6-10(11)14-12(16)8-4-1-2-5-9(8)13(14)17/h3,6,10-11,15-17H,1-2,4-5,7H2/t10-,11-/m0/s1
InChIKeyQYKHTOBSVSNSIK-QWRGUYRKSA-N
MW235.28 g/mol
LogP1.64
Rot. Bonds1

About 2-[(1S,5S)-5-hydroxycyclopent-2-en-1-yl]-4,5,6,7-tetrahydroisoindole-1,3-diol

2-[(1S,5S)-5-hydroxycyclopent-2-en-1-yl]-4,5,6,7-tetrahydroisoindole-1,3-diol (PubChem CID 54253502) has the molecular formula C13H17NO3 and a molecular weight of 235.28 g/mol. Its IUPAC name is 2-[(1S,5S)-5-hydroxycyclopent-2-en-1-yl]-4,5,6,7-tetrahydroisoindole-1,3-diol.

Molecular Properties

Compound Name2-[(1S,5S)-5-hydroxycyclopent-2-en-1-yl]-4,5,6,7-tetrahydroisoindole-1,3-diol
PubChem CID54253502
Molecular FormulaC13H17NO3
Molecular Weight235.28 g/mol
Exact Mass235.12
IUPAC Name2-[(1S,5S)-5-hydroxycyclopent-2-en-1-yl]-4,5,6,7-tetrahydroisoindole-1,3-diol
SMILESOc1c2c(c(O)n1[C@H]1C=CC[C@@H]1O)CCCC2
InChIInChI=1S/C13H17NO3/c15-11-7-3-6-10(11)14-12(16)8-4-1-2-5-9(8)13(14)17/h3,6,10-11,15-17H,1-2,4-5,7H2/t10-,11-/m0/s1
InChIKeyQYKHTOBSVSNSIK-QWRGUYRKSA-N
XLogP1.64
TPSA65.62 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.28
LogP ≤ 51.64
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-Methyl-4,5,6,7-tetrahydroisoindole-1,3-diol
CID 12842415
2-Octadecyl-4,7-dihydroisoindole-1,3-diol
CID 53636654
2-Ethyl-4,5,6,7-tetrahydroisoindole-1,3-diol
CID 53685548
2-(Oxiran-2-ylmethyl)-4,5-dihydroisoindole-1,3-diol
CID 53713007
2-(4-Bromobutyl)-4,5,6,7-tetrahydroisoindole-1,3-diol
CID 53721158
2-(2-Hydroxyethyl)-4,5,6,7-tetrahydroisoindole-1,3-diol
CID 53743516
2-Ethenoxy-4,5,6,7-tetrahydroisoindole-1,3-diol
CID 53767692
2-(2-Sulfanylethyl)-4,5,6,7-tetrahydroisoindole-1,3-diol
CID 53803150
2-(2-Hydroxyethyl)-4,5-dihydroisoindole-1,3-diol
CID 53818602
2-(1-Sulfanylpropyl)-4,5,6,7-tetrahydroisoindole-1,3-diol
CID 53827900
2-[4-[4-(2-Hydroxyethyl)piperazin-1-yl]butyl]-4,5,6,7-tetrahydroisoindole-1,3-diol
CID 53832804
2-(Oxiran-2-ylmethyl)-4,5,6,7-tetrahydroisoindole-1,3-diol
CID 53854536

Frequently Asked Questions

What is the IUPAC name of 2-[(1S,5S)-5-hydroxycyclopent-2-en-1-yl]-4,5,6,7-tetrahydroisoindole-1,3-diol?
The IUPAC name of 2-[(1S,5S)-5-hydroxycyclopent-2-en-1-yl]-4,5,6,7-tetrahydroisoindole-1,3-diol (CID 54253502) is 2-[(1S,5S)-5-hydroxycyclopent-2-en-1-yl]-4,5,6,7-tetrahydroisoindole-1,3-diol.
What is the SMILES notation for 2-[(1S,5S)-5-hydroxycyclopent-2-en-1-yl]-4,5,6,7-tetrahydroisoindole-1,3-diol?
The canonical SMILES for 2-[(1S,5S)-5-hydroxycyclopent-2-en-1-yl]-4,5,6,7-tetrahydroisoindole-1,3-diol is Oc1c2c(c(O)n1[C@H]1C=CC[C@@H]1O)CCCC2.
What is the InChIKey of 2-[(1S,5S)-5-hydroxycyclopent-2-en-1-yl]-4,5,6,7-tetrahydroisoindole-1,3-diol?
The InChIKey is QYKHTOBSVSNSIK-QWRGUYRKSA-N. The full InChI is InChI=1S/C13H17NO3/c15-11-7-3-6-10(11)14-12(16)8-4-1-2-5-9(8)13(14)17/h3,6,10-11,15-17H,1-2,4-5,7H2/t10-,11-/m0/s1.
What are the key properties of 2-[(1S,5S)-5-hydroxycyclopent-2-en-1-yl]-4,5,6,7-tetrahydroisoindole-1,3-diol?
2-[(1S,5S)-5-hydroxycyclopent-2-en-1-yl]-4,5,6,7-tetrahydroisoindole-1,3-diol has a molecular weight of 235.28 g/mol, XLogP of 1.64, 1 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1S,5S)-5-hydroxycyclopent-2-en-1-yl]-4,5,6,7-tetrahydroisoindole-1,3-diol is sourced from PubChem (CID 54253502), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).