3a,7a-dihydroxy-1,2,3,5,6,7-hexahydroindol-4-one

C8H13NO3 — CID 169087967

IUPAC3a,7a-dihydroxy-1,2,3,5,6,7-hexahydroindol-4-one
SMILESO=C1CCCC2(O)NCCC12O
InChIInChI=1S/C8H13NO3/c10-6-2-1-3-8(12)7(6,11)4-5-9-8/h9,11-12H,1-5H2
InChIKeyASOJBGOYGWGGFH-UHFFFAOYSA-N
MW171.20 g/mol
LogP-0.85
Rot. Bonds

About 3a,7a-dihydroxy-1,2,3,5,6,7-hexahydroindol-4-one

3a,7a-dihydroxy-1,2,3,5,6,7-hexahydroindol-4-one (PubChem CID 169087967) has the molecular formula C8H13NO3 and a molecular weight of 171.20 g/mol. Its IUPAC name is 3a,7a-dihydroxy-1,2,3,5,6,7-hexahydroindol-4-one.

Molecular Properties

Compound Name3a,7a-dihydroxy-1,2,3,5,6,7-hexahydroindol-4-one
PubChem CID169087967
Molecular FormulaC8H13NO3
Molecular Weight171.20 g/mol
Exact Mass171.09
IUPAC Name3a,7a-dihydroxy-1,2,3,5,6,7-hexahydroindol-4-one
SMILESO=C1CCCC2(O)NCCC12O
InChIInChI=1S/C8H13NO3/c10-6-2-1-3-8(12)7(6,11)4-5-9-8/h9,11-12H,1-5H2
InChIKeyASOJBGOYGWGGFH-UHFFFAOYSA-N
XLogP-0.85
TPSA69.56 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500171.20
LogP ≤ 5-0.85
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

(2R)-2-hydroxy-2-methylcyclopentan-1-one
CID 13397596
ethyl (3aR,7aR)-7a-hydroxy-7-oxo-1,2,3,4,5,6-hexahydroindene-3a-carboxylate
CID 10900315
2,3,3-trihydroxy-2-methylcyclohexan-1-one
CID 67931536
(3aS,7aR)-3a,7a-dihydroxy-1,3,4,5,6,7-hexahydrobenzimidazol-2-one
CID 131053680
2-hydroxy-3-oxopiperidine-2-carbonitrile
CID 55286081
dispiro[2.0.34.43]undecan-11-one
CID 121217052
(3aR,7aR)-7a-hydroxy-3a-methyl-3,5,6,7-tetrahydro-1H-indene-2,4-dione
CID 11105987
10-ethenyl-10-hydroxyspiro[4.5]decan-6-one
CID 155931172
2-[1-(carboxymethyl)-2-oxocyclopentyl]acetic acid
CID 90921399
(1R,6R)-tricyclo[4.4.1.01,6]undecane-2,7-dione
CID 130765311
1,2-diazaspiro[4.4]nonan-9-one;sulfuric acid
CID 161238757
(2S)-2-hydroxy-2-phenylcyclopentan-1-one
CID 101445109

Frequently Asked Questions

What is the IUPAC name of 3a,7a-dihydroxy-1,2,3,5,6,7-hexahydroindol-4-one?
The IUPAC name of 3a,7a-dihydroxy-1,2,3,5,6,7-hexahydroindol-4-one (CID 169087967) is 3a,7a-dihydroxy-1,2,3,5,6,7-hexahydroindol-4-one.
What is the SMILES notation for 3a,7a-dihydroxy-1,2,3,5,6,7-hexahydroindol-4-one?
The canonical SMILES for 3a,7a-dihydroxy-1,2,3,5,6,7-hexahydroindol-4-one is O=C1CCCC2(O)NCCC12O.
What is the InChIKey of 3a,7a-dihydroxy-1,2,3,5,6,7-hexahydroindol-4-one?
The InChIKey is ASOJBGOYGWGGFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H13NO3/c10-6-2-1-3-8(12)7(6,11)4-5-9-8/h9,11-12H,1-5H2.
What are the key properties of 3a,7a-dihydroxy-1,2,3,5,6,7-hexahydroindol-4-one?
3a,7a-dihydroxy-1,2,3,5,6,7-hexahydroindol-4-one has a molecular weight of 171.20 g/mol, XLogP of -0.85, 0 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3a,7a-dihydroxy-1,2,3,5,6,7-hexahydroindol-4-one is sourced from PubChem (CID 169087967), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).