(3aR,5R,7aS)-5-hydroxy-2-(2-hydroxyethyl)-3a,4,5,6,7,7a-hexahydro-3H-isoindol-1-one

C10H17NO3 — CID 134380156

IUPAC(3aR,5R,7aS)-5-hydroxy-2-(2-hydroxyethyl)-3a,4,5,6,7,7a-hexahydro-3H-isoindol-1-one
SMILESO=C1[C@H]2CC[C@@H](O)C[C@H]2CN1CCO
InChIInChI=1S/C10H17NO3/c12-4-3-11-6-7-5-8(13)1-2-9(7)10(11)14/h7-9,12-13H,1-6H2/t7-,8+,9-/m0/s1
InChIKeyXBMIPJTXYRHNBW-YIZRAAEISA-N
MW199.25 g/mol
LogP-0.40
Rot. Bonds2

About (3aR,5R,7aS)-5-hydroxy-2-(2-hydroxyethyl)-3a,4,5,6,7,7a-hexahydro-3H-isoindol-1-one

(3aR,5R,7aS)-5-hydroxy-2-(2-hydroxyethyl)-3a,4,5,6,7,7a-hexahydro-3H-isoindol-1-one (PubChem CID 134380156) has the molecular formula C10H17NO3 and a molecular weight of 199.25 g/mol. Its IUPAC name is (3aR,5R,7aS)-5-hydroxy-2-(2-hydroxyethyl)-3a,4,5,6,7,7a-hexahydro-3H-isoindol-1-one.

Molecular Properties

Compound Name(3aR,5R,7aS)-5-hydroxy-2-(2-hydroxyethyl)-3a,4,5,6,7,7a-hexahydro-3H-isoindol-1-one
PubChem CID134380156
Molecular FormulaC10H17NO3
Molecular Weight199.25 g/mol
Exact Mass199.12
IUPAC Name(3aR,5R,7aS)-5-hydroxy-2-(2-hydroxyethyl)-3a,4,5,6,7,7a-hexahydro-3H-isoindol-1-one
SMILESO=C1[C@H]2CC[C@@H](O)C[C@H]2CN1CCO
InChIInChI=1S/C10H17NO3/c12-4-3-11-6-7-5-8(13)1-2-9(7)10(11)14/h7-9,12-13H,1-6H2/t7-,8+,9-/m0/s1
InChIKeyXBMIPJTXYRHNBW-YIZRAAEISA-N
XLogP-0.40
TPSA60.77 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500199.25
LogP ≤ 5-0.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (3aR,5R,7aS)-5-hydroxy-2-(2-hydroxyethyl)-3a,4,5,6,7,7a-hexahydro-3H-isoindol-1-one?
The IUPAC name of (3aR,5R,7aS)-5-hydroxy-2-(2-hydroxyethyl)-3a,4,5,6,7,7a-hexahydro-3H-isoindol-1-one (CID 134380156) is (3aR,5R,7aS)-5-hydroxy-2-(2-hydroxyethyl)-3a,4,5,6,7,7a-hexahydro-3H-isoindol-1-one.
What is the SMILES notation for (3aR,5R,7aS)-5-hydroxy-2-(2-hydroxyethyl)-3a,4,5,6,7,7a-hexahydro-3H-isoindol-1-one?
The canonical SMILES for (3aR,5R,7aS)-5-hydroxy-2-(2-hydroxyethyl)-3a,4,5,6,7,7a-hexahydro-3H-isoindol-1-one is O=C1[C@H]2CC[C@@H](O)C[C@H]2CN1CCO.
What is the InChIKey of (3aR,5R,7aS)-5-hydroxy-2-(2-hydroxyethyl)-3a,4,5,6,7,7a-hexahydro-3H-isoindol-1-one?
The InChIKey is XBMIPJTXYRHNBW-YIZRAAEISA-N. The full InChI is InChI=1S/C10H17NO3/c12-4-3-11-6-7-5-8(13)1-2-9(7)10(11)14/h7-9,12-13H,1-6H2/t7-,8+,9-/m0/s1.
What are the key properties of (3aR,5R,7aS)-5-hydroxy-2-(2-hydroxyethyl)-3a,4,5,6,7,7a-hexahydro-3H-isoindol-1-one?
(3aR,5R,7aS)-5-hydroxy-2-(2-hydroxyethyl)-3a,4,5,6,7,7a-hexahydro-3H-isoindol-1-one has a molecular weight of 199.25 g/mol, XLogP of -0.40, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,5R,7aS)-5-hydroxy-2-(2-hydroxyethyl)-3a,4,5,6,7,7a-hexahydro-3H-isoindol-1-one is sourced from PubChem (CID 134380156), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).