(3aS,7S,7aR)-7-hydroxy-1,3,3a,4,5,6,7,7a-octahydroindol-2-one;hydrate

C8H15NO3 — CID 139038283

IUPAC(3aS,7S,7aR)-7-hydroxy-1,3,3a,4,5,6,7,7a-octahydroindol-2-one;hydrate
SMILESO.O=C1C[C@@H]2CCC[C@H](O)[C@@H]2N1
InChIInChI=1S/C8H13NO2.H2O/c10-6-3-1-2-5-4-7(11)9-8(5)6;/h5-6,8,10H,1-4H2,(H,9,11);1H2/t5-,6-,8+;/m0./s1
InChIKeyICTIRYGGMFHCFK-RVFBJDCBSA-N
MW173.21 g/mol
LogP-0.79
Rot. Bonds

About (3aS,7S,7aR)-7-hydroxy-1,3,3a,4,5,6,7,7a-octahydroindol-2-one;hydrate

(3aS,7S,7aR)-7-hydroxy-1,3,3a,4,5,6,7,7a-octahydroindol-2-one;hydrate (PubChem CID 139038283) has the molecular formula C8H15NO3 and a molecular weight of 173.21 g/mol. Its IUPAC name is (3aS,7S,7aR)-7-hydroxy-1,3,3a,4,5,6,7,7a-octahydroindol-2-one;hydrate.

Molecular Properties

Compound Name(3aS,7S,7aR)-7-hydroxy-1,3,3a,4,5,6,7,7a-octahydroindol-2-one;hydrate
PubChem CID139038283
Molecular FormulaC8H15NO3
Molecular Weight173.21 g/mol
Exact Mass173.11
IUPAC Name(3aS,7S,7aR)-7-hydroxy-1,3,3a,4,5,6,7,7a-octahydroindol-2-one;hydrate
SMILESO.O=C1C[C@@H]2CCC[C@H](O)[C@@H]2N1
InChIInChI=1S/C8H13NO2.H2O/c10-6-3-1-2-5-4-7(11)9-8(5)6;/h5-6,8,10H,1-4H2,(H,9,11);1H2/t5-,6-,8+;/m0./s1
InChIKeyICTIRYGGMFHCFK-RVFBJDCBSA-N
XLogP-0.79
TPSA80.83 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500173.21
LogP ≤ 5-0.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Analyze (3aS,7S,7aR)-7-hydroxy-1,3,3a,4,5,6,7,7a-octahydroindol-2-one;hydrate with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3aS,7S,7aR)-7-hydroxy-1,3,3a,4,5,6,7,7a-octahydroindol-2-one;hydrate?
The IUPAC name of (3aS,7S,7aR)-7-hydroxy-1,3,3a,4,5,6,7,7a-octahydroindol-2-one;hydrate (CID 139038283) is (3aS,7S,7aR)-7-hydroxy-1,3,3a,4,5,6,7,7a-octahydroindol-2-one;hydrate.
What is the SMILES notation for (3aS,7S,7aR)-7-hydroxy-1,3,3a,4,5,6,7,7a-octahydroindol-2-one;hydrate?
The canonical SMILES for (3aS,7S,7aR)-7-hydroxy-1,3,3a,4,5,6,7,7a-octahydroindol-2-one;hydrate is O.O=C1C[C@@H]2CCC[C@H](O)[C@@H]2N1.
What is the InChIKey of (3aS,7S,7aR)-7-hydroxy-1,3,3a,4,5,6,7,7a-octahydroindol-2-one;hydrate?
The InChIKey is ICTIRYGGMFHCFK-RVFBJDCBSA-N. The full InChI is InChI=1S/C8H13NO2.H2O/c10-6-3-1-2-5-4-7(11)9-8(5)6;/h5-6,8,10H,1-4H2,(H,9,11);1H2/t5-,6-,8+;/m0./s1.
What are the key properties of (3aS,7S,7aR)-7-hydroxy-1,3,3a,4,5,6,7,7a-octahydroindol-2-one;hydrate?
(3aS,7S,7aR)-7-hydroxy-1,3,3a,4,5,6,7,7a-octahydroindol-2-one;hydrate has a molecular weight of 173.21 g/mol, XLogP of -0.79, 0 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,7S,7aR)-7-hydroxy-1,3,3a,4,5,6,7,7a-octahydroindol-2-one;hydrate is sourced from PubChem (CID 139038283), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).