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

C9H15NO2 — CID 10080787

IUPAC(3S,3aR,7aS)-3-hydroxy-2-methyl-3a,4,5,6,7,7a-hexahydro-3H-isoindol-1-one
SMILESCN1C(=O)[C@H]2CCCC[C@H]2[C@@H]1O
InChIInChI=1S/C9H15NO2/c1-10-8(11)6-4-2-3-5-7(6)9(10)12/h6-8,11H,2-5H2,1H3/t6-,7+,8+/m1/s1
InChIKeyGOLYNTCCKWNZGC-CSMHCCOUSA-N
MW169.22 g/mol
LogP0.58
Rot. Bonds

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

(3S,3aR,7aS)-3-hydroxy-2-methyl-3a,4,5,6,7,7a-hexahydro-3H-isoindol-1-one (PubChem CID 10080787) has the molecular formula C9H15NO2 and a molecular weight of 169.22 g/mol. Its IUPAC name is (3S,3aR,7aS)-3-hydroxy-2-methyl-3a,4,5,6,7,7a-hexahydro-3H-isoindol-1-one.

Molecular Properties

Compound Name(3S,3aR,7aS)-3-hydroxy-2-methyl-3a,4,5,6,7,7a-hexahydro-3H-isoindol-1-one
PubChem CID10080787
Molecular FormulaC9H15NO2
Molecular Weight169.22 g/mol
Exact Mass169.11
IUPAC Name(3S,3aR,7aS)-3-hydroxy-2-methyl-3a,4,5,6,7,7a-hexahydro-3H-isoindol-1-one
SMILESCN1C(=O)[C@H]2CCCC[C@H]2[C@@H]1O
InChIInChI=1S/C9H15NO2/c1-10-8(11)6-4-2-3-5-7(6)9(10)12/h6-8,11H,2-5H2,1H3/t6-,7+,8+/m1/s1
InChIKeyGOLYNTCCKWNZGC-CSMHCCOUSA-N
XLogP0.58
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500169.22
LogP ≤ 50.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (3S,3aR,7aS)-3-hydroxy-2-methyl-3a,4,5,6,7,7a-hexahydro-3H-isoindol-1-one?
The IUPAC name of (3S,3aR,7aS)-3-hydroxy-2-methyl-3a,4,5,6,7,7a-hexahydro-3H-isoindol-1-one (CID 10080787) is (3S,3aR,7aS)-3-hydroxy-2-methyl-3a,4,5,6,7,7a-hexahydro-3H-isoindol-1-one.
What is the SMILES notation for (3S,3aR,7aS)-3-hydroxy-2-methyl-3a,4,5,6,7,7a-hexahydro-3H-isoindol-1-one?
The canonical SMILES for (3S,3aR,7aS)-3-hydroxy-2-methyl-3a,4,5,6,7,7a-hexahydro-3H-isoindol-1-one is CN1C(=O)[C@H]2CCCC[C@H]2[C@@H]1O.
What is the InChIKey of (3S,3aR,7aS)-3-hydroxy-2-methyl-3a,4,5,6,7,7a-hexahydro-3H-isoindol-1-one?
The InChIKey is GOLYNTCCKWNZGC-CSMHCCOUSA-N. The full InChI is InChI=1S/C9H15NO2/c1-10-8(11)6-4-2-3-5-7(6)9(10)12/h6-8,11H,2-5H2,1H3/t6-,7+,8+/m1/s1.
What are the key properties of (3S,3aR,7aS)-3-hydroxy-2-methyl-3a,4,5,6,7,7a-hexahydro-3H-isoindol-1-one?
(3S,3aR,7aS)-3-hydroxy-2-methyl-3a,4,5,6,7,7a-hexahydro-3H-isoindol-1-one has a molecular weight of 169.22 g/mol, XLogP of 0.58, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,3aR,7aS)-3-hydroxy-2-methyl-3a,4,5,6,7,7a-hexahydro-3H-isoindol-1-one is sourced from PubChem (CID 10080787), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).