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

C22H27NO3 — CID 58956386

IUPAC5-[(4aS,5R,10bS)-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)[C@H]1OCCC[C@H]1[C@H](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/t17-,20-,21-/m0/s1
InChIKeyAYFAFIVQTOHKEE-YYWHXJBOSA-N
MW353.46 g/mol
LogP5.03
Rot. Bonds1

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

5-[(4aS,5R,10bS)-9-tert-butyl-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-5-yl]benzene-1,3-diol (PubChem CID 58956386) has the molecular formula C22H27NO3 and a molecular weight of 353.46 g/mol. Its IUPAC name is 5-[(4aS,5R,10bS)-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-[(4aS,5R,10bS)-9-tert-butyl-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-5-yl]benzene-1,3-diol
PubChem CID58956386
Molecular FormulaC22H27NO3
Molecular Weight353.46 g/mol
Exact Mass353.20
IUPAC Name5-[(4aS,5R,10bS)-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)[C@H]1OCCC[C@H]1[C@H](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/t17-,20-,21-/m0/s1
InChIKeyAYFAFIVQTOHKEE-YYWHXJBOSA-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

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

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Related Compounds

CID 5488671
CID 5488671
CID 11163025
CID 11163025
CID 11325207
CID 11325207
CID 11450574
CID 11450574
CID 46881584
CID 46881584
CID 46881993
CID 46881993
CID 46882035
CID 46882035
CID 46881714
CID 46881714
CID 46881943
CID 46881943
CID 46882036
CID 46882036
CID 46881496
CID 46881496
CID 125211
CID 125211

Frequently Asked Questions

What is the IUPAC name of 5-[(4aS,5R,10bS)-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-[(4aS,5R,10bS)-9-tert-butyl-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-5-yl]benzene-1,3-diol (CID 58956386) is 5-[(4aS,5R,10bS)-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-[(4aS,5R,10bS)-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-[(4aS,5R,10bS)-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)[C@H]1OCCC[C@H]1[C@H](c1cc(O)cc(O)c1)N2.
What is the InChIKey of 5-[(4aS,5R,10bS)-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-YYWHXJBOSA-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/t17-,20-,21-/m0/s1.
What are the key properties of 5-[(4aS,5R,10bS)-9-tert-butyl-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-5-yl]benzene-1,3-diol?
5-[(4aS,5R,10bS)-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-[(4aS,5R,10bS)-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 58956386), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).