[(4R,11R)-11-(hydroxymethyl)-5,12-dioxa-2,9-diazatricyclo[8.4.0.03,8]tetradeca-1,3(8),9-trien-4-yl]methanol

C12H16N2O4 — CID 163114212

IUPAC[(4R,11R)-11-(hydroxymethyl)-5,12-dioxa-2,9-diazatricyclo[8.4.0.03,8]tetradeca-1,3(8),9-trien-4-yl]methanol
SMILESOC[C@@H]1OCCc2nc3c(nc21)CCO[C@H]3CO
InChIInChI=1S/C12H16N2O4/c15-5-9-11-7(1-3-17-9)13-12-8(14-11)2-4-18-10(12)6-16/h9-10,15-16H,1-6H2/t9-,10-/m0/s1
InChIKeyUXSYCNAZQLKANQ-UWVGGRQHSA-N
MW252.27 g/mol
LogP-0.31
Rot. Bonds2

About [(4R,11R)-11-(hydroxymethyl)-5,12-dioxa-2,9-diazatricyclo[8.4.0.03,8]tetradeca-1,3(8),9-trien-4-yl]methanol

[(4R,11R)-11-(hydroxymethyl)-5,12-dioxa-2,9-diazatricyclo[8.4.0.03,8]tetradeca-1,3(8),9-trien-4-yl]methanol (PubChem CID 163114212) has the molecular formula C12H16N2O4 and a molecular weight of 252.27 g/mol. Its IUPAC name is [(4R,11R)-11-(hydroxymethyl)-5,12-dioxa-2,9-diazatricyclo[8.4.0.03,8]tetradeca-1,3(8),9-trien-4-yl]methanol.

Molecular Properties

Compound Name[(4R,11R)-11-(hydroxymethyl)-5,12-dioxa-2,9-diazatricyclo[8.4.0.03,8]tetradeca-1,3(8),9-trien-4-yl]methanol
PubChem CID163114212
Molecular FormulaC12H16N2O4
Molecular Weight252.27 g/mol
Exact Mass252.11
IUPAC Name[(4R,11R)-11-(hydroxymethyl)-5,12-dioxa-2,9-diazatricyclo[8.4.0.03,8]tetradeca-1,3(8),9-trien-4-yl]methanol
SMILESOC[C@@H]1OCCc2nc3c(nc21)CCO[C@H]3CO
InChIInChI=1S/C12H16N2O4/c15-5-9-11-7(1-3-17-9)13-12-8(14-11)2-4-18-10(12)6-16/h9-10,15-16H,1-6H2/t9-,10-/m0/s1
InChIKeyUXSYCNAZQLKANQ-UWVGGRQHSA-N
XLogP-0.31
TPSA84.70 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.27
LogP ≤ 5-0.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze [(4R,11R)-11-(hydroxymethyl)-5,12-dioxa-2,9-diazatricyclo[8.4.0.03,8]tetradeca-1,3(8),9-trien-4-yl]methanol with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(4R,11R)-11-(hydroxymethyl)-5,12-dioxa-2,9-diazatricyclo[8.4.0.03,8]tetradeca-1,3(8),9-trien-4-yl]methanol?
The IUPAC name of [(4R,11R)-11-(hydroxymethyl)-5,12-dioxa-2,9-diazatricyclo[8.4.0.03,8]tetradeca-1,3(8),9-trien-4-yl]methanol (CID 163114212) is [(4R,11R)-11-(hydroxymethyl)-5,12-dioxa-2,9-diazatricyclo[8.4.0.03,8]tetradeca-1,3(8),9-trien-4-yl]methanol.
What is the SMILES notation for [(4R,11R)-11-(hydroxymethyl)-5,12-dioxa-2,9-diazatricyclo[8.4.0.03,8]tetradeca-1,3(8),9-trien-4-yl]methanol?
The canonical SMILES for [(4R,11R)-11-(hydroxymethyl)-5,12-dioxa-2,9-diazatricyclo[8.4.0.03,8]tetradeca-1,3(8),9-trien-4-yl]methanol is OC[C@@H]1OCCc2nc3c(nc21)CCO[C@H]3CO.
What is the InChIKey of [(4R,11R)-11-(hydroxymethyl)-5,12-dioxa-2,9-diazatricyclo[8.4.0.03,8]tetradeca-1,3(8),9-trien-4-yl]methanol?
The InChIKey is UXSYCNAZQLKANQ-UWVGGRQHSA-N. The full InChI is InChI=1S/C12H16N2O4/c15-5-9-11-7(1-3-17-9)13-12-8(14-11)2-4-18-10(12)6-16/h9-10,15-16H,1-6H2/t9-,10-/m0/s1.
What are the key properties of [(4R,11R)-11-(hydroxymethyl)-5,12-dioxa-2,9-diazatricyclo[8.4.0.03,8]tetradeca-1,3(8),9-trien-4-yl]methanol?
[(4R,11R)-11-(hydroxymethyl)-5,12-dioxa-2,9-diazatricyclo[8.4.0.03,8]tetradeca-1,3(8),9-trien-4-yl]methanol has a molecular weight of 252.27 g/mol, XLogP of -0.31, 2 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(4R,11R)-11-(hydroxymethyl)-5,12-dioxa-2,9-diazatricyclo[8.4.0.03,8]tetradeca-1,3(8),9-trien-4-yl]methanol is sourced from PubChem (CID 163114212), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).