3-[(3aS,9bS)-8-methyl-2,3,3a,4,5,9b-hexahydrofuro[3,2-c]quinolin-4-yl]phenol

C18H19NO2 — CID 53013816

IUPAC3-[(3aS,9bS)-8-methyl-2,3,3a,4,5,9b-hexahydrofuro[3,2-c]quinolin-4-yl]phenol
SMILESCc1ccc2c(c1)[C@H]1OCC[C@H]1C(c1cccc(O)c1)N2
InChIInChI=1S/C18H19NO2/c1-11-5-6-16-15(9-11)18-14(7-8-21-18)17(19-16)12-3-2-4-13(20)10-12/h2-6,9-10,14,17-20H,7-8H2,1H3/t14-,17?,18-/m0/s1
InChIKeyVPDJYODYIQKSAM-HRWMIKOJSA-N
MW281.36 g/mol
LogP3.95
Rot. Bonds1

About 3-[(3aS,9bS)-8-methyl-2,3,3a,4,5,9b-hexahydrofuro[3,2-c]quinolin-4-yl]phenol

3-[(3aS,9bS)-8-methyl-2,3,3a,4,5,9b-hexahydrofuro[3,2-c]quinolin-4-yl]phenol (PubChem CID 53013816) has the molecular formula C18H19NO2 and a molecular weight of 281.36 g/mol. Its IUPAC name is 3-[(3aS,9bS)-8-methyl-2,3,3a,4,5,9b-hexahydrofuro[3,2-c]quinolin-4-yl]phenol.

Molecular Properties

Compound Name3-[(3aS,9bS)-8-methyl-2,3,3a,4,5,9b-hexahydrofuro[3,2-c]quinolin-4-yl]phenol
PubChem CID53013816
Molecular FormulaC18H19NO2
Molecular Weight281.36 g/mol
Exact Mass281.14
IUPAC Name3-[(3aS,9bS)-8-methyl-2,3,3a,4,5,9b-hexahydrofuro[3,2-c]quinolin-4-yl]phenol
SMILESCc1ccc2c(c1)[C@H]1OCC[C@H]1C(c1cccc(O)c1)N2
InChIInChI=1S/C18H19NO2/c1-11-5-6-16-15(9-11)18-14(7-8-21-18)17(19-16)12-3-2-4-13(20)10-12/h2-6,9-10,14,17-20H,7-8H2,1H3/t14-,17?,18-/m0/s1
InChIKeyVPDJYODYIQKSAM-HRWMIKOJSA-N
XLogP3.95
TPSA41.49 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.36
LogP ≤ 53.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-[(3aS,9bS)-8-methyl-2,3,3a,4,5,9b-hexahydrofuro[3,2-c]quinolin-4-yl]phenol?
The IUPAC name of 3-[(3aS,9bS)-8-methyl-2,3,3a,4,5,9b-hexahydrofuro[3,2-c]quinolin-4-yl]phenol (CID 53013816) is 3-[(3aS,9bS)-8-methyl-2,3,3a,4,5,9b-hexahydrofuro[3,2-c]quinolin-4-yl]phenol.
What is the SMILES notation for 3-[(3aS,9bS)-8-methyl-2,3,3a,4,5,9b-hexahydrofuro[3,2-c]quinolin-4-yl]phenol?
The canonical SMILES for 3-[(3aS,9bS)-8-methyl-2,3,3a,4,5,9b-hexahydrofuro[3,2-c]quinolin-4-yl]phenol is Cc1ccc2c(c1)[C@H]1OCC[C@H]1C(c1cccc(O)c1)N2.
What is the InChIKey of 3-[(3aS,9bS)-8-methyl-2,3,3a,4,5,9b-hexahydrofuro[3,2-c]quinolin-4-yl]phenol?
The InChIKey is VPDJYODYIQKSAM-HRWMIKOJSA-N. The full InChI is InChI=1S/C18H19NO2/c1-11-5-6-16-15(9-11)18-14(7-8-21-18)17(19-16)12-3-2-4-13(20)10-12/h2-6,9-10,14,17-20H,7-8H2,1H3/t14-,17?,18-/m0/s1.
What are the key properties of 3-[(3aS,9bS)-8-methyl-2,3,3a,4,5,9b-hexahydrofuro[3,2-c]quinolin-4-yl]phenol?
3-[(3aS,9bS)-8-methyl-2,3,3a,4,5,9b-hexahydrofuro[3,2-c]quinolin-4-yl]phenol has a molecular weight of 281.36 g/mol, XLogP of 3.95, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3aS,9bS)-8-methyl-2,3,3a,4,5,9b-hexahydrofuro[3,2-c]quinolin-4-yl]phenol is sourced from PubChem (CID 53013816), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).