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

C22H27NO3 — CID 46881993

IUPAC4-[(4aS,5R,10bS)-9-tert-butyl-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-5-yl]benzene-1,2-diol
SMILESCC(C)(C)c1ccc2c(c1)[C@H]1OCCC[C@H]1[C@H](c1ccc(O)c(O)c1)N2
InChIInChI=1S/C22H27NO3/c1-22(2,3)14-7-8-17-16(12-14)21-15(5-4-10-26-21)20(23-17)13-6-9-18(24)19(25)11-13/h6-9,11-12,15,20-21,23-25H,4-5,10H2,1-3H3/t15-,20-,21-/m0/s1
InChIKeyUCPLSQHMOLJMQH-JHVJFLLYSA-N
MW353.46 g/mol
LogP5.03
Rot. Bonds1

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

4-[(4aS,5R,10bS)-9-tert-butyl-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-5-yl]benzene-1,2-diol (PubChem CID 46881993) has the molecular formula C22H27NO3 and a molecular weight of 353.46 g/mol. Its IUPAC name is 4-[(4aS,5R,10bS)-9-tert-butyl-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-5-yl]benzene-1,2-diol.

Molecular Properties

Compound Name4-[(4aS,5R,10bS)-9-tert-butyl-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-5-yl]benzene-1,2-diol
PubChem CID46881993
Molecular FormulaC22H27NO3
Molecular Weight353.46 g/mol
Exact Mass353.20
IUPAC Name4-[(4aS,5R,10bS)-9-tert-butyl-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-5-yl]benzene-1,2-diol
SMILESCC(C)(C)c1ccc2c(c1)[C@H]1OCCC[C@H]1[C@H](c1ccc(O)c(O)c1)N2
InChIInChI=1S/C22H27NO3/c1-22(2,3)14-7-8-17-16(12-14)21-15(5-4-10-26-21)20(23-17)13-6-9-18(24)19(25)11-13/h6-9,11-12,15,20-21,23-25H,4-5,10H2,1-3H3/t15-,20-,21-/m0/s1
InChIKeyUCPLSQHMOLJMQH-JHVJFLLYSA-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

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[(4aS,5R,10bS)-9-tert-butyl-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-5-yl]benzene-1,2-diol?
The IUPAC name of 4-[(4aS,5R,10bS)-9-tert-butyl-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-5-yl]benzene-1,2-diol (CID 46881993) is 4-[(4aS,5R,10bS)-9-tert-butyl-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-5-yl]benzene-1,2-diol.
What is the SMILES notation for 4-[(4aS,5R,10bS)-9-tert-butyl-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-5-yl]benzene-1,2-diol?
The canonical SMILES for 4-[(4aS,5R,10bS)-9-tert-butyl-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-5-yl]benzene-1,2-diol is CC(C)(C)c1ccc2c(c1)[C@H]1OCCC[C@H]1[C@H](c1ccc(O)c(O)c1)N2.
What is the InChIKey of 4-[(4aS,5R,10bS)-9-tert-butyl-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-5-yl]benzene-1,2-diol?
The InChIKey is UCPLSQHMOLJMQH-JHVJFLLYSA-N. The full InChI is InChI=1S/C22H27NO3/c1-22(2,3)14-7-8-17-16(12-14)21-15(5-4-10-26-21)20(23-17)13-6-9-18(24)19(25)11-13/h6-9,11-12,15,20-21,23-25H,4-5,10H2,1-3H3/t15-,20-,21-/m0/s1.
What are the key properties of 4-[(4aS,5R,10bS)-9-tert-butyl-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-5-yl]benzene-1,2-diol?
4-[(4aS,5R,10bS)-9-tert-butyl-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-5-yl]benzene-1,2-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 4-[(4aS,5R,10bS)-9-tert-butyl-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-5-yl]benzene-1,2-diol is sourced from PubChem (CID 46881993), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).