[(2R,4aR,5S,10bR)-9-tert-butyl-5-phenyl-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-2-yl]methanol

C23H29NO2 — CID 58956672

IUPAC[(2R,4aR,5S,10bR)-9-tert-butyl-5-phenyl-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-2-yl]methanol
SMILESCC(C)(C)c1ccc2c(c1)[C@@H]1O[C@@H](CO)CC[C@@H]1[C@@H](c1ccccc1)N2
InChIInChI=1S/C23H29NO2/c1-23(2,3)16-9-12-20-19(13-16)22-18(11-10-17(14-25)26-22)21(24-20)15-7-5-4-6-8-15/h4-9,12-13,17-18,21-22,24-25H,10-11,14H2,1-3H3/t17-,18-,21-,22-/m1/s1
InChIKeyGJASPOMRSZNOTB-MCEIDBOGSA-N
MW351.49 g/mol
LogP4.98
Rot. Bonds2

About [(2R,4aR,5S,10bR)-9-tert-butyl-5-phenyl-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-2-yl]methanol

[(2R,4aR,5S,10bR)-9-tert-butyl-5-phenyl-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-2-yl]methanol (PubChem CID 58956672) has the molecular formula C23H29NO2 and a molecular weight of 351.49 g/mol. Its IUPAC name is [(2R,4aR,5S,10bR)-9-tert-butyl-5-phenyl-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-2-yl]methanol.

Molecular Properties

Compound Name[(2R,4aR,5S,10bR)-9-tert-butyl-5-phenyl-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-2-yl]methanol
PubChem CID58956672
Molecular FormulaC23H29NO2
Molecular Weight351.49 g/mol
Exact Mass351.22
IUPAC Name[(2R,4aR,5S,10bR)-9-tert-butyl-5-phenyl-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-2-yl]methanol
SMILESCC(C)(C)c1ccc2c(c1)[C@@H]1O[C@@H](CO)CC[C@@H]1[C@@H](c1ccccc1)N2
InChIInChI=1S/C23H29NO2/c1-23(2,3)16-9-12-20-19(13-16)22-18(11-10-17(14-25)26-22)21(24-20)15-7-5-4-6-8-15/h4-9,12-13,17-18,21-22,24-25H,10-11,14H2,1-3H3/t17-,18-,21-,22-/m1/s1
InChIKeyGJASPOMRSZNOTB-MCEIDBOGSA-N
XLogP4.98
TPSA41.49 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.49
LogP ≤ 54.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze [(2R,4aR,5S,10bR)-9-tert-butyl-5-phenyl-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-2-yl]methanol with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(2R,4aR,5S,10bR)-9-tert-butyl-5-phenyl-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-2-yl]methanol?
The IUPAC name of [(2R,4aR,5S,10bR)-9-tert-butyl-5-phenyl-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-2-yl]methanol (CID 58956672) is [(2R,4aR,5S,10bR)-9-tert-butyl-5-phenyl-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-2-yl]methanol.
What is the SMILES notation for [(2R,4aR,5S,10bR)-9-tert-butyl-5-phenyl-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-2-yl]methanol?
The canonical SMILES for [(2R,4aR,5S,10bR)-9-tert-butyl-5-phenyl-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-2-yl]methanol is CC(C)(C)c1ccc2c(c1)[C@@H]1O[C@@H](CO)CC[C@@H]1[C@@H](c1ccccc1)N2.
What is the InChIKey of [(2R,4aR,5S,10bR)-9-tert-butyl-5-phenyl-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-2-yl]methanol?
The InChIKey is GJASPOMRSZNOTB-MCEIDBOGSA-N. The full InChI is InChI=1S/C23H29NO2/c1-23(2,3)16-9-12-20-19(13-16)22-18(11-10-17(14-25)26-22)21(24-20)15-7-5-4-6-8-15/h4-9,12-13,17-18,21-22,24-25H,10-11,14H2,1-3H3/t17-,18-,21-,22-/m1/s1.
What are the key properties of [(2R,4aR,5S,10bR)-9-tert-butyl-5-phenyl-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-2-yl]methanol?
[(2R,4aR,5S,10bR)-9-tert-butyl-5-phenyl-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-2-yl]methanol has a molecular weight of 351.49 g/mol, XLogP of 4.98, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,4aR,5S,10bR)-9-tert-butyl-5-phenyl-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-2-yl]methanol is sourced from PubChem (CID 58956672), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).