(4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl)-(oxolan-3-yl)methanone

C14H23NO3 — CID 81097493

IUPAC(4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl)-(oxolan-3-yl)methanone
SMILESO=C(C1CCOC1)N1CCC2(O)CCCCC2C1
InChIInChI=1S/C14H23NO3/c16-13(11-4-8-18-10-11)15-7-6-14(17)5-2-1-3-12(14)9-15/h11-12,17H,1-10H2
InChIKeySSRZHFGVMPETFG-UHFFFAOYSA-N
MW253.34 g/mol
LogP1.18
Rot. Bonds1

About (4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl)-(oxolan-3-yl)methanone

(4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl)-(oxolan-3-yl)methanone (PubChem CID 81097493) has the molecular formula C14H23NO3 and a molecular weight of 253.34 g/mol. Its IUPAC name is (4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl)-(oxolan-3-yl)methanone.

Molecular Properties

Compound Name(4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl)-(oxolan-3-yl)methanone
PubChem CID81097493
Molecular FormulaC14H23NO3
Molecular Weight253.34 g/mol
Exact Mass253.17
IUPAC Name(4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl)-(oxolan-3-yl)methanone
SMILESO=C(C1CCOC1)N1CCC2(O)CCCCC2C1
InChIInChI=1S/C14H23NO3/c16-13(11-4-8-18-10-11)15-7-6-14(17)5-2-1-3-12(14)9-15/h11-12,17H,1-10H2
InChIKeySSRZHFGVMPETFG-UHFFFAOYSA-N
XLogP1.18
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.34
LogP ≤ 51.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl)-(oxolan-3-yl)methanone?
The IUPAC name of (4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl)-(oxolan-3-yl)methanone (CID 81097493) is (4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl)-(oxolan-3-yl)methanone.
What is the SMILES notation for (4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl)-(oxolan-3-yl)methanone?
The canonical SMILES for (4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl)-(oxolan-3-yl)methanone is O=C(C1CCOC1)N1CCC2(O)CCCCC2C1.
What is the InChIKey of (4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl)-(oxolan-3-yl)methanone?
The InChIKey is SSRZHFGVMPETFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H23NO3/c16-13(11-4-8-18-10-11)15-7-6-14(17)5-2-1-3-12(14)9-15/h11-12,17H,1-10H2.
What are the key properties of (4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl)-(oxolan-3-yl)methanone?
(4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl)-(oxolan-3-yl)methanone has a molecular weight of 253.34 g/mol, XLogP of 1.18, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl)-(oxolan-3-yl)methanone is sourced from PubChem (CID 81097493), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).