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

C20H31NO2 — CID 46881496

IUPAC4-[(4aS,5S,10bS)-9-tert-butyl-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-5-yl]butan-1-ol
SMILESCC(C)(C)c1ccc2c(c1)[C@H]1OCCC[C@H]1[C@H](CCCCO)N2
InChIInChI=1S/C20H31NO2/c1-20(2,3)14-9-10-18-16(13-14)19-15(7-6-12-23-19)17(21-18)8-4-5-11-22/h9-10,13,15,17,19,21-22H,4-8,11-12H2,1-3H3/t15-,17-,19-/m0/s1
InChIKeyXXAXXEVBKAQDRU-IEZWGBDMSA-N
MW317.47 g/mol
LogP4.41
Rot. Bonds4

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

4-[(4aS,5S,10bS)-9-tert-butyl-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-5-yl]butan-1-ol (PubChem CID 46881496) has the molecular formula C20H31NO2 and a molecular weight of 317.47 g/mol. Its IUPAC name is 4-[(4aS,5S,10bS)-9-tert-butyl-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-5-yl]butan-1-ol.

Molecular Properties

Compound Name4-[(4aS,5S,10bS)-9-tert-butyl-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-5-yl]butan-1-ol
PubChem CID46881496
Molecular FormulaC20H31NO2
Molecular Weight317.47 g/mol
Exact Mass317.24
IUPAC Name4-[(4aS,5S,10bS)-9-tert-butyl-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-5-yl]butan-1-ol
SMILESCC(C)(C)c1ccc2c(c1)[C@H]1OCCC[C@H]1[C@H](CCCCO)N2
InChIInChI=1S/C20H31NO2/c1-20(2,3)14-9-10-18-16(13-14)19-15(7-6-12-23-19)17(21-18)8-4-5-11-22/h9-10,13,15,17,19,21-22H,4-8,11-12H2,1-3H3/t15-,17-,19-/m0/s1
InChIKeyXXAXXEVBKAQDRU-IEZWGBDMSA-N
XLogP4.41
TPSA41.49 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.47
LogP ≤ 54.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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

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Frequently Asked Questions

What is the IUPAC name of 4-[(4aS,5S,10bS)-9-tert-butyl-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-5-yl]butan-1-ol?
The IUPAC name of 4-[(4aS,5S,10bS)-9-tert-butyl-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-5-yl]butan-1-ol (CID 46881496) is 4-[(4aS,5S,10bS)-9-tert-butyl-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-5-yl]butan-1-ol.
What is the SMILES notation for 4-[(4aS,5S,10bS)-9-tert-butyl-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-5-yl]butan-1-ol?
The canonical SMILES for 4-[(4aS,5S,10bS)-9-tert-butyl-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-5-yl]butan-1-ol is CC(C)(C)c1ccc2c(c1)[C@H]1OCCC[C@H]1[C@H](CCCCO)N2.
What is the InChIKey of 4-[(4aS,5S,10bS)-9-tert-butyl-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-5-yl]butan-1-ol?
The InChIKey is XXAXXEVBKAQDRU-IEZWGBDMSA-N. The full InChI is InChI=1S/C20H31NO2/c1-20(2,3)14-9-10-18-16(13-14)19-15(7-6-12-23-19)17(21-18)8-4-5-11-22/h9-10,13,15,17,19,21-22H,4-8,11-12H2,1-3H3/t15-,17-,19-/m0/s1.
What are the key properties of 4-[(4aS,5S,10bS)-9-tert-butyl-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-5-yl]butan-1-ol?
4-[(4aS,5S,10bS)-9-tert-butyl-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-5-yl]butan-1-ol has a molecular weight of 317.47 g/mol, XLogP of 4.41, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4aS,5S,10bS)-9-tert-butyl-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-5-yl]butan-1-ol is sourced from PubChem (CID 46881496), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).