2,3,3a,4,5,6,7,7a-octahydro-1H-isoindole-4,7-diol

C8H15NO2 — CID 176808820

IUPAC2,3,3a,4,5,6,7,7a-octahydro-1H-isoindole-4,7-diol
SMILESOC1CCC(O)C2CNCC12
InChIInChI=1S/C8H15NO2/c10-7-1-2-8(11)6-4-9-3-5(6)7/h5-11H,1-4H2
InChIKeyYGYWWFIFKWHNPL-UHFFFAOYSA-N
MW157.21 g/mol
LogP-0.66
Rot. Bonds

About 2,3,3a,4,5,6,7,7a-octahydro-1H-isoindole-4,7-diol

2,3,3a,4,5,6,7,7a-octahydro-1H-isoindole-4,7-diol (PubChem CID 176808820) has the molecular formula C8H15NO2 and a molecular weight of 157.21 g/mol. Its IUPAC name is 2,3,3a,4,5,6,7,7a-octahydro-1H-isoindole-4,7-diol.

Molecular Properties

Compound Name2,3,3a,4,5,6,7,7a-octahydro-1H-isoindole-4,7-diol
PubChem CID176808820
Molecular FormulaC8H15NO2
Molecular Weight157.21 g/mol
Exact Mass157.11
IUPAC Name2,3,3a,4,5,6,7,7a-octahydro-1H-isoindole-4,7-diol
SMILESOC1CCC(O)C2CNCC12
InChIInChI=1S/C8H15NO2/c10-7-1-2-8(11)6-4-9-3-5(6)7/h5-11H,1-4H2
InChIKeyYGYWWFIFKWHNPL-UHFFFAOYSA-N
XLogP-0.66
TPSA52.49 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500157.21
LogP ≤ 5-0.66
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

(3aS,4R,6aS)-1,2,3,3a,4,5,6,6a-octahydrocyclopenta[c]pyrrol-4-ol
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1,2,3,4,4a,5,6,7,8,8a-decahydroisoquinoline-5,8-diol
CID 117046492
(3aR,4R,6aS)-1,2,3,3a,4,5,6,6a-octahydrocyclopenta[c]pyrrol-4-ol;hydrochloride
CID 91800946
(4aS,7S,7aS)-2,3,4,4a,5,6,7,7a-octahydro-1H-cyclopenta[c]pyridin-7-ol
CID 155904641
(3aR,4R,7aS)-2,3,3a,4,5,6,7,7a-octahydro-1H-isoindol-4-ol
CID 72942391
(3aR,4S,7aS)-2,3,3a,4,5,6,7,7a-octahydro-1H-isoindol-4-ol
CID 130759633
3-(2-hydroxycycloheptyl)piperidin-4-ol
CID 114451837
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CID 10464382
(3R,4R)-4-methylpyrrolidin-3-ol;hydrochloride
CID 67314821
azetidin-3-ol;hydrobromide
CID 142777193
4,10-diazatetracyclo[5.5.2.02,6.08,12]tetradec-13-ene
CID 20606384
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Frequently Asked Questions

What is the IUPAC name of 2,3,3a,4,5,6,7,7a-octahydro-1H-isoindole-4,7-diol?
The IUPAC name of 2,3,3a,4,5,6,7,7a-octahydro-1H-isoindole-4,7-diol (CID 176808820) is 2,3,3a,4,5,6,7,7a-octahydro-1H-isoindole-4,7-diol.
What is the SMILES notation for 2,3,3a,4,5,6,7,7a-octahydro-1H-isoindole-4,7-diol?
The canonical SMILES for 2,3,3a,4,5,6,7,7a-octahydro-1H-isoindole-4,7-diol is OC1CCC(O)C2CNCC12.
What is the InChIKey of 2,3,3a,4,5,6,7,7a-octahydro-1H-isoindole-4,7-diol?
The InChIKey is YGYWWFIFKWHNPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H15NO2/c10-7-1-2-8(11)6-4-9-3-5(6)7/h5-11H,1-4H2.
What are the key properties of 2,3,3a,4,5,6,7,7a-octahydro-1H-isoindole-4,7-diol?
2,3,3a,4,5,6,7,7a-octahydro-1H-isoindole-4,7-diol has a molecular weight of 157.21 g/mol, XLogP of -0.66, 0 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3,3a,4,5,6,7,7a-octahydro-1H-isoindole-4,7-diol is sourced from PubChem (CID 176808820), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).