(3S)-4-(2,4,5,6-tetrahydro-1H-3-benzazocin-3-yl)oxolan-3-ol

C15H21NO2 — CID 128582973

IUPAC(3S)-4-(2,4,5,6-tetrahydro-1H-3-benzazocin-3-yl)oxolan-3-ol
SMILESO[C@@H]1COCC1N1CCCc2ccccc2CC1
InChIInChI=1S/C15H21NO2/c17-15-11-18-10-14(15)16-8-3-6-12-4-1-2-5-13(12)7-9-16/h1-2,4-5,14-15,17H,3,6-11H2/t14?,15-/m1/s1
InChIKeyBJSVXAZDBQPYGN-YSSOQSIOSA-N
MW247.34 g/mol
LogP1.24
Rot. Bonds1

About (3S)-4-(2,4,5,6-tetrahydro-1H-3-benzazocin-3-yl)oxolan-3-ol

(3S)-4-(2,4,5,6-tetrahydro-1H-3-benzazocin-3-yl)oxolan-3-ol (PubChem CID 128582973) has the molecular formula C15H21NO2 and a molecular weight of 247.34 g/mol. Its IUPAC name is (3S)-4-(2,4,5,6-tetrahydro-1H-3-benzazocin-3-yl)oxolan-3-ol.

Molecular Properties

Compound Name(3S)-4-(2,4,5,6-tetrahydro-1H-3-benzazocin-3-yl)oxolan-3-ol
PubChem CID128582973
Molecular FormulaC15H21NO2
Molecular Weight247.34 g/mol
Exact Mass247.16
IUPAC Name(3S)-4-(2,4,5,6-tetrahydro-1H-3-benzazocin-3-yl)oxolan-3-ol
SMILESO[C@@H]1COCC1N1CCCc2ccccc2CC1
InChIInChI=1S/C15H21NO2/c17-15-11-18-10-14(15)16-8-3-6-12-4-1-2-5-13(12)7-9-16/h1-2,4-5,14-15,17H,3,6-11H2/t14?,15-/m1/s1
InChIKeyBJSVXAZDBQPYGN-YSSOQSIOSA-N
XLogP1.24
TPSA32.70 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.34
LogP ≤ 51.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (3S)-4-(2,4,5,6-tetrahydro-1H-3-benzazocin-3-yl)oxolan-3-ol?
The IUPAC name of (3S)-4-(2,4,5,6-tetrahydro-1H-3-benzazocin-3-yl)oxolan-3-ol (CID 128582973) is (3S)-4-(2,4,5,6-tetrahydro-1H-3-benzazocin-3-yl)oxolan-3-ol.
What is the SMILES notation for (3S)-4-(2,4,5,6-tetrahydro-1H-3-benzazocin-3-yl)oxolan-3-ol?
The canonical SMILES for (3S)-4-(2,4,5,6-tetrahydro-1H-3-benzazocin-3-yl)oxolan-3-ol is O[C@@H]1COCC1N1CCCc2ccccc2CC1.
What is the InChIKey of (3S)-4-(2,4,5,6-tetrahydro-1H-3-benzazocin-3-yl)oxolan-3-ol?
The InChIKey is BJSVXAZDBQPYGN-YSSOQSIOSA-N. The full InChI is InChI=1S/C15H21NO2/c17-15-11-18-10-14(15)16-8-3-6-12-4-1-2-5-13(12)7-9-16/h1-2,4-5,14-15,17H,3,6-11H2/t14?,15-/m1/s1.
What are the key properties of (3S)-4-(2,4,5,6-tetrahydro-1H-3-benzazocin-3-yl)oxolan-3-ol?
(3S)-4-(2,4,5,6-tetrahydro-1H-3-benzazocin-3-yl)oxolan-3-ol has a molecular weight of 247.34 g/mol, XLogP of 1.24, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-4-(2,4,5,6-tetrahydro-1H-3-benzazocin-3-yl)oxolan-3-ol is sourced from PubChem (CID 128582973), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).