[(6S,12S)-12-(hydroxymethyl)-5,13-dioxa-2,9-diazatricyclo[8.4.0.03,8]tetradeca-1,3(8),9-trien-6-yl]methanol

C12H16N2O4 — CID 23425591

IUPAC[(6S,12S)-12-(hydroxymethyl)-5,13-dioxa-2,9-diazatricyclo[8.4.0.03,8]tetradeca-1,3(8),9-trien-6-yl]methanol
SMILESOC[C@@H]1Cc2nc3c(nc2CO1)CO[C@H](CO)C3
InChIInChI=1S/C12H16N2O4/c15-3-7-1-9-11(5-17-7)14-12-6-18-8(4-16)2-10(12)13-9/h7-8,15-16H,1-6H2/t7-,8-/m0/s1
InChIKeyVAVQYCCDQASVOI-YUMQZZPRSA-N
MW252.27 g/mol
LogP-0.66
Rot. Bonds2

About [(6S,12S)-12-(hydroxymethyl)-5,13-dioxa-2,9-diazatricyclo[8.4.0.03,8]tetradeca-1,3(8),9-trien-6-yl]methanol

[(6S,12S)-12-(hydroxymethyl)-5,13-dioxa-2,9-diazatricyclo[8.4.0.03,8]tetradeca-1,3(8),9-trien-6-yl]methanol (PubChem CID 23425591) has the molecular formula C12H16N2O4 and a molecular weight of 252.27 g/mol. Its IUPAC name is [(6S,12S)-12-(hydroxymethyl)-5,13-dioxa-2,9-diazatricyclo[8.4.0.03,8]tetradeca-1,3(8),9-trien-6-yl]methanol.

Molecular Properties

Compound Name[(6S,12S)-12-(hydroxymethyl)-5,13-dioxa-2,9-diazatricyclo[8.4.0.03,8]tetradeca-1,3(8),9-trien-6-yl]methanol
PubChem CID23425591
Molecular FormulaC12H16N2O4
Molecular Weight252.27 g/mol
Exact Mass252.11
IUPAC Name[(6S,12S)-12-(hydroxymethyl)-5,13-dioxa-2,9-diazatricyclo[8.4.0.03,8]tetradeca-1,3(8),9-trien-6-yl]methanol
SMILESOC[C@@H]1Cc2nc3c(nc2CO1)CO[C@H](CO)C3
InChIInChI=1S/C12H16N2O4/c15-3-7-1-9-11(5-17-7)14-12-6-18-8(4-16)2-10(12)13-9/h7-8,15-16H,1-6H2/t7-,8-/m0/s1
InChIKeyVAVQYCCDQASVOI-YUMQZZPRSA-N
XLogP-0.66
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 ≤ 5-0.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [(6S,12S)-12-(hydroxymethyl)-5,13-dioxa-2,9-diazatricyclo[8.4.0.03,8]tetradeca-1,3(8),9-trien-6-yl]methanol?
The IUPAC name of [(6S,12S)-12-(hydroxymethyl)-5,13-dioxa-2,9-diazatricyclo[8.4.0.03,8]tetradeca-1,3(8),9-trien-6-yl]methanol (CID 23425591) is [(6S,12S)-12-(hydroxymethyl)-5,13-dioxa-2,9-diazatricyclo[8.4.0.03,8]tetradeca-1,3(8),9-trien-6-yl]methanol.
What is the SMILES notation for [(6S,12S)-12-(hydroxymethyl)-5,13-dioxa-2,9-diazatricyclo[8.4.0.03,8]tetradeca-1,3(8),9-trien-6-yl]methanol?
The canonical SMILES for [(6S,12S)-12-(hydroxymethyl)-5,13-dioxa-2,9-diazatricyclo[8.4.0.03,8]tetradeca-1,3(8),9-trien-6-yl]methanol is OC[C@@H]1Cc2nc3c(nc2CO1)CO[C@H](CO)C3.
What is the InChIKey of [(6S,12S)-12-(hydroxymethyl)-5,13-dioxa-2,9-diazatricyclo[8.4.0.03,8]tetradeca-1,3(8),9-trien-6-yl]methanol?
The InChIKey is VAVQYCCDQASVOI-YUMQZZPRSA-N. The full InChI is InChI=1S/C12H16N2O4/c15-3-7-1-9-11(5-17-7)14-12-6-18-8(4-16)2-10(12)13-9/h7-8,15-16H,1-6H2/t7-,8-/m0/s1.
What are the key properties of [(6S,12S)-12-(hydroxymethyl)-5,13-dioxa-2,9-diazatricyclo[8.4.0.03,8]tetradeca-1,3(8),9-trien-6-yl]methanol?
[(6S,12S)-12-(hydroxymethyl)-5,13-dioxa-2,9-diazatricyclo[8.4.0.03,8]tetradeca-1,3(8),9-trien-6-yl]methanol has a molecular weight of 252.27 g/mol, XLogP of -0.66, 2 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(6S,12S)-12-(hydroxymethyl)-5,13-dioxa-2,9-diazatricyclo[8.4.0.03,8]tetradeca-1,3(8),9-trien-6-yl]methanol is sourced from PubChem (CID 23425591), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).