(3aS,7aR)-4-(2-methoxyphenyl)-6-methyl-1,2,3,3a,5,6,7,7a-octahydroisoindol-4-ol

C16H23NO2 — CID 57207521

IUPAC(3aS,7aR)-4-(2-methoxyphenyl)-6-methyl-1,2,3,3a,5,6,7,7a-octahydroisoindol-4-ol
SMILESCOc1ccccc1C1(O)CC(C)C[C@H]2CNC[C@H]21
InChIInChI=1S/C16H23NO2/c1-11-7-12-9-17-10-14(12)16(18,8-11)13-5-3-4-6-15(13)19-2/h3-6,11-12,14,17-18H,7-10H2,1-2H3/t11?,12-,14+,16?/m0/s1
InChIKeyPUVNHYZGMUTALJ-QRFPHZIJSA-N
MW261.37 g/mol
LogP2.15
Rot. Bonds2

About (3aS,7aR)-4-(2-methoxyphenyl)-6-methyl-1,2,3,3a,5,6,7,7a-octahydroisoindol-4-ol

(3aS,7aR)-4-(2-methoxyphenyl)-6-methyl-1,2,3,3a,5,6,7,7a-octahydroisoindol-4-ol (PubChem CID 57207521) has the molecular formula C16H23NO2 and a molecular weight of 261.37 g/mol. Its IUPAC name is (3aS,7aR)-4-(2-methoxyphenyl)-6-methyl-1,2,3,3a,5,6,7,7a-octahydroisoindol-4-ol.

Molecular Properties

Compound Name(3aS,7aR)-4-(2-methoxyphenyl)-6-methyl-1,2,3,3a,5,6,7,7a-octahydroisoindol-4-ol
PubChem CID57207521
Molecular FormulaC16H23NO2
Molecular Weight261.37 g/mol
Exact Mass261.17
IUPAC Name(3aS,7aR)-4-(2-methoxyphenyl)-6-methyl-1,2,3,3a,5,6,7,7a-octahydroisoindol-4-ol
SMILESCOc1ccccc1C1(O)CC(C)C[C@H]2CNC[C@H]21
InChIInChI=1S/C16H23NO2/c1-11-7-12-9-17-10-14(12)16(18,8-11)13-5-3-4-6-15(13)19-2/h3-6,11-12,14,17-18H,7-10H2,1-2H3/t11?,12-,14+,16?/m0/s1
InChIKeyPUVNHYZGMUTALJ-QRFPHZIJSA-N
XLogP2.15
TPSA41.49 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.37
LogP ≤ 52.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (3aS,7aR)-4-(2-methoxyphenyl)-6-methyl-1,2,3,3a,5,6,7,7a-octahydroisoindol-4-ol?
The IUPAC name of (3aS,7aR)-4-(2-methoxyphenyl)-6-methyl-1,2,3,3a,5,6,7,7a-octahydroisoindol-4-ol (CID 57207521) is (3aS,7aR)-4-(2-methoxyphenyl)-6-methyl-1,2,3,3a,5,6,7,7a-octahydroisoindol-4-ol.
What is the SMILES notation for (3aS,7aR)-4-(2-methoxyphenyl)-6-methyl-1,2,3,3a,5,6,7,7a-octahydroisoindol-4-ol?
The canonical SMILES for (3aS,7aR)-4-(2-methoxyphenyl)-6-methyl-1,2,3,3a,5,6,7,7a-octahydroisoindol-4-ol is COc1ccccc1C1(O)CC(C)C[C@H]2CNC[C@H]21.
What is the InChIKey of (3aS,7aR)-4-(2-methoxyphenyl)-6-methyl-1,2,3,3a,5,6,7,7a-octahydroisoindol-4-ol?
The InChIKey is PUVNHYZGMUTALJ-QRFPHZIJSA-N. The full InChI is InChI=1S/C16H23NO2/c1-11-7-12-9-17-10-14(12)16(18,8-11)13-5-3-4-6-15(13)19-2/h3-6,11-12,14,17-18H,7-10H2,1-2H3/t11?,12-,14+,16?/m0/s1.
What are the key properties of (3aS,7aR)-4-(2-methoxyphenyl)-6-methyl-1,2,3,3a,5,6,7,7a-octahydroisoindol-4-ol?
(3aS,7aR)-4-(2-methoxyphenyl)-6-methyl-1,2,3,3a,5,6,7,7a-octahydroisoindol-4-ol has a molecular weight of 261.37 g/mol, XLogP of 2.15, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,7aR)-4-(2-methoxyphenyl)-6-methyl-1,2,3,3a,5,6,7,7a-octahydroisoindol-4-ol is sourced from PubChem (CID 57207521), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).