[6-hexyl-1,5-bis(hydroxymethyl)-4-phenyl-2,7-dioxa-5-azabicyclo[2.2.1]heptan-6-yl]methanol

C19H29NO5 — CID 54234762

IUPAC[6-hexyl-1,5-bis(hydroxymethyl)-4-phenyl-2,7-dioxa-5-azabicyclo[2.2.1]heptan-6-yl]methanol
SMILESCCCCCCC1(CO)N(CO)C2(c3ccccc3)COC1(CO)O2
InChIInChI=1S/C19H29NO5/c1-2-3-4-8-11-17(12-21)19(13-22)24-14-18(25-19,20(17)15-23)16-9-6-5-7-10-16/h5-7,9-10,21-23H,2-4,8,11-15H2,1H3
InChIKeyKNNOJHPRTYEURF-UHFFFAOYSA-N
MW351.44 g/mol
LogP1.54
Rot. Bonds9

About [6-hexyl-1,5-bis(hydroxymethyl)-4-phenyl-2,7-dioxa-5-azabicyclo[2.2.1]heptan-6-yl]methanol

[6-hexyl-1,5-bis(hydroxymethyl)-4-phenyl-2,7-dioxa-5-azabicyclo[2.2.1]heptan-6-yl]methanol (PubChem CID 54234762) has the molecular formula C19H29NO5 and a molecular weight of 351.44 g/mol. Its IUPAC name is [6-hexyl-1,5-bis(hydroxymethyl)-4-phenyl-2,7-dioxa-5-azabicyclo[2.2.1]heptan-6-yl]methanol.

Molecular Properties

Compound Name[6-hexyl-1,5-bis(hydroxymethyl)-4-phenyl-2,7-dioxa-5-azabicyclo[2.2.1]heptan-6-yl]methanol
PubChem CID54234762
Molecular FormulaC19H29NO5
Molecular Weight351.44 g/mol
Exact Mass351.20
IUPAC Name[6-hexyl-1,5-bis(hydroxymethyl)-4-phenyl-2,7-dioxa-5-azabicyclo[2.2.1]heptan-6-yl]methanol
SMILESCCCCCCC1(CO)N(CO)C2(c3ccccc3)COC1(CO)O2
InChIInChI=1S/C19H29NO5/c1-2-3-4-8-11-17(12-21)19(13-22)24-14-18(25-19,20(17)15-23)16-9-6-5-7-10-16/h5-7,9-10,21-23H,2-4,8,11-15H2,1H3
InChIKeyKNNOJHPRTYEURF-UHFFFAOYSA-N
XLogP1.54
TPSA82.39 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.44
LogP ≤ 51.54
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [6-hexyl-1,5-bis(hydroxymethyl)-4-phenyl-2,7-dioxa-5-azabicyclo[2.2.1]heptan-6-yl]methanol?
The IUPAC name of [6-hexyl-1,5-bis(hydroxymethyl)-4-phenyl-2,7-dioxa-5-azabicyclo[2.2.1]heptan-6-yl]methanol (CID 54234762) is [6-hexyl-1,5-bis(hydroxymethyl)-4-phenyl-2,7-dioxa-5-azabicyclo[2.2.1]heptan-6-yl]methanol.
What is the SMILES notation for [6-hexyl-1,5-bis(hydroxymethyl)-4-phenyl-2,7-dioxa-5-azabicyclo[2.2.1]heptan-6-yl]methanol?
The canonical SMILES for [6-hexyl-1,5-bis(hydroxymethyl)-4-phenyl-2,7-dioxa-5-azabicyclo[2.2.1]heptan-6-yl]methanol is CCCCCCC1(CO)N(CO)C2(c3ccccc3)COC1(CO)O2.
What is the InChIKey of [6-hexyl-1,5-bis(hydroxymethyl)-4-phenyl-2,7-dioxa-5-azabicyclo[2.2.1]heptan-6-yl]methanol?
The InChIKey is KNNOJHPRTYEURF-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H29NO5/c1-2-3-4-8-11-17(12-21)19(13-22)24-14-18(25-19,20(17)15-23)16-9-6-5-7-10-16/h5-7,9-10,21-23H,2-4,8,11-15H2,1H3.
What are the key properties of [6-hexyl-1,5-bis(hydroxymethyl)-4-phenyl-2,7-dioxa-5-azabicyclo[2.2.1]heptan-6-yl]methanol?
[6-hexyl-1,5-bis(hydroxymethyl)-4-phenyl-2,7-dioxa-5-azabicyclo[2.2.1]heptan-6-yl]methanol has a molecular weight of 351.44 g/mol, XLogP of 1.54, 9 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [6-hexyl-1,5-bis(hydroxymethyl)-4-phenyl-2,7-dioxa-5-azabicyclo[2.2.1]heptan-6-yl]methanol is sourced from PubChem (CID 54234762), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).