5-(9-tert-butyl-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-5-yl)benzene-1,3-diol

C22H27NO3 — CID 11152404

IUPAC5-(9-tert-butyl-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-5-yl)benzene-1,3-diol
SMILESCC(C)(C)c1ccc2c(c1)C1OCCCC1C(c1cc(O)cc(O)c1)N2
InChIInChI=1S/C22H27NO3/c1-22(2,3)14-6-7-19-18(11-14)21-17(5-4-8-26-21)20(23-19)13-9-15(24)12-16(25)10-13/h6-7,9-12,17,20-21,23-25H,4-5,8H2,1-3H3
InChIKeyAYFAFIVQTOHKEE-UHFFFAOYSA-N
MW353.46 g/mol
LogP5.03
Rot. Bonds1

About 5-(9-tert-butyl-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-5-yl)benzene-1,3-diol

5-(9-tert-butyl-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-5-yl)benzene-1,3-diol (PubChem CID 11152404) has the molecular formula C22H27NO3 and a molecular weight of 353.46 g/mol. Its IUPAC name is 5-(9-tert-butyl-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-5-yl)benzene-1,3-diol.

Molecular Properties

Compound Name5-(9-tert-butyl-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-5-yl)benzene-1,3-diol
PubChem CID11152404
Molecular FormulaC22H27NO3
Molecular Weight353.46 g/mol
Exact Mass353.20
IUPAC Name5-(9-tert-butyl-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-5-yl)benzene-1,3-diol
SMILESCC(C)(C)c1ccc2c(c1)C1OCCCC1C(c1cc(O)cc(O)c1)N2
InChIInChI=1S/C22H27NO3/c1-22(2,3)14-6-7-19-18(11-14)21-17(5-4-8-26-21)20(23-19)13-9-15(24)12-16(25)10-13/h6-7,9-12,17,20-21,23-25H,4-5,8H2,1-3H3
InChIKeyAYFAFIVQTOHKEE-UHFFFAOYSA-N
XLogP5.03
TPSA61.72 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500353.46
LogP ≤ 55.03
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-(9-tert-butyl-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-5-yl)benzene-1,3-diol?
The IUPAC name of 5-(9-tert-butyl-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-5-yl)benzene-1,3-diol (CID 11152404) is 5-(9-tert-butyl-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-5-yl)benzene-1,3-diol.
What is the SMILES notation for 5-(9-tert-butyl-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-5-yl)benzene-1,3-diol?
The canonical SMILES for 5-(9-tert-butyl-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-5-yl)benzene-1,3-diol is CC(C)(C)c1ccc2c(c1)C1OCCCC1C(c1cc(O)cc(O)c1)N2.
What is the InChIKey of 5-(9-tert-butyl-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-5-yl)benzene-1,3-diol?
The InChIKey is AYFAFIVQTOHKEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27NO3/c1-22(2,3)14-6-7-19-18(11-14)21-17(5-4-8-26-21)20(23-19)13-9-15(24)12-16(25)10-13/h6-7,9-12,17,20-21,23-25H,4-5,8H2,1-3H3.
What are the key properties of 5-(9-tert-butyl-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-5-yl)benzene-1,3-diol?
5-(9-tert-butyl-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-5-yl)benzene-1,3-diol has a molecular weight of 353.46 g/mol, XLogP of 5.03, 1 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(9-tert-butyl-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-5-yl)benzene-1,3-diol is sourced from PubChem (CID 11152404), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).