(1S,8R,9S,12R)-12-(hydroxymethyl)-15-oxatetracyclo[6.4.2.19,12.02,7]pentadeca-2,4,6,10,13-pentaene-1-carbonitrile

C16H13NO2 — CID 177444730

IUPAC(1S,8R,9S,12R)-12-(hydroxymethyl)-15-oxatetracyclo[6.4.2.19,12.02,7]pentadeca-2,4,6,10,13-pentaene-1-carbonitrile
SMILESN#C[C@]12C=C[C@H](c3ccccc31)[C@@H]1C=C[C@@]2(CO)O1
InChIInChI=1S/C16H13NO2/c17-9-15-7-5-12(11-3-1-2-4-13(11)15)14-6-8-16(15,10-18)19-14/h1-8,12,14,18H,10H2/t12-,14+,15-,16+/m1/s1
InChIKeyCKPDDLOXQVTLHQ-BVUBDWEXSA-N
MW251.28 g/mol
LogP1.80
Rot. Bonds1

About (1S,8R,9S,12R)-12-(hydroxymethyl)-15-oxatetracyclo[6.4.2.19,12.02,7]pentadeca-2,4,6,10,13-pentaene-1-carbonitrile

(1S,8R,9S,12R)-12-(hydroxymethyl)-15-oxatetracyclo[6.4.2.19,12.02,7]pentadeca-2,4,6,10,13-pentaene-1-carbonitrile (PubChem CID 177444730) has the molecular formula C16H13NO2 and a molecular weight of 251.28 g/mol. Its IUPAC name is (1S,8R,9S,12R)-12-(hydroxymethyl)-15-oxatetracyclo[6.4.2.19,12.02,7]pentadeca-2,4,6,10,13-pentaene-1-carbonitrile.

Molecular Properties

Compound Name(1S,8R,9S,12R)-12-(hydroxymethyl)-15-oxatetracyclo[6.4.2.19,12.02,7]pentadeca-2,4,6,10,13-pentaene-1-carbonitrile
PubChem CID177444730
Molecular FormulaC16H13NO2
Molecular Weight251.28 g/mol
Exact Mass251.09
IUPAC Name(1S,8R,9S,12R)-12-(hydroxymethyl)-15-oxatetracyclo[6.4.2.19,12.02,7]pentadeca-2,4,6,10,13-pentaene-1-carbonitrile
SMILESN#C[C@]12C=C[C@H](c3ccccc31)[C@@H]1C=C[C@@]2(CO)O1
InChIInChI=1S/C16H13NO2/c17-9-15-7-5-12(11-3-1-2-4-13(11)15)14-6-8-16(15,10-18)19-14/h1-8,12,14,18H,10H2/t12-,14+,15-,16+/m1/s1
InChIKeyCKPDDLOXQVTLHQ-BVUBDWEXSA-N
XLogP1.80
TPSA53.25 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.28
LogP ≤ 51.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (1S,8R,9S,12R)-12-(hydroxymethyl)-15-oxatetracyclo[6.4.2.19,12.02,7]pentadeca-2,4,6,10,13-pentaene-1-carbonitrile with MolForge

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of (1S,8R,9S,12R)-12-(hydroxymethyl)-15-oxatetracyclo[6.4.2.19,12.02,7]pentadeca-2,4,6,10,13-pentaene-1-carbonitrile?
The IUPAC name of (1S,8R,9S,12R)-12-(hydroxymethyl)-15-oxatetracyclo[6.4.2.19,12.02,7]pentadeca-2,4,6,10,13-pentaene-1-carbonitrile (CID 177444730) is (1S,8R,9S,12R)-12-(hydroxymethyl)-15-oxatetracyclo[6.4.2.19,12.02,7]pentadeca-2,4,6,10,13-pentaene-1-carbonitrile.
What is the SMILES notation for (1S,8R,9S,12R)-12-(hydroxymethyl)-15-oxatetracyclo[6.4.2.19,12.02,7]pentadeca-2,4,6,10,13-pentaene-1-carbonitrile?
The canonical SMILES for (1S,8R,9S,12R)-12-(hydroxymethyl)-15-oxatetracyclo[6.4.2.19,12.02,7]pentadeca-2,4,6,10,13-pentaene-1-carbonitrile is N#C[C@]12C=C[C@H](c3ccccc31)[C@@H]1C=C[C@@]2(CO)O1.
What is the InChIKey of (1S,8R,9S,12R)-12-(hydroxymethyl)-15-oxatetracyclo[6.4.2.19,12.02,7]pentadeca-2,4,6,10,13-pentaene-1-carbonitrile?
The InChIKey is CKPDDLOXQVTLHQ-BVUBDWEXSA-N. The full InChI is InChI=1S/C16H13NO2/c17-9-15-7-5-12(11-3-1-2-4-13(11)15)14-6-8-16(15,10-18)19-14/h1-8,12,14,18H,10H2/t12-,14+,15-,16+/m1/s1.
What are the key properties of (1S,8R,9S,12R)-12-(hydroxymethyl)-15-oxatetracyclo[6.4.2.19,12.02,7]pentadeca-2,4,6,10,13-pentaene-1-carbonitrile?
(1S,8R,9S,12R)-12-(hydroxymethyl)-15-oxatetracyclo[6.4.2.19,12.02,7]pentadeca-2,4,6,10,13-pentaene-1-carbonitrile has a molecular weight of 251.28 g/mol, XLogP of 1.80, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,8R,9S,12R)-12-(hydroxymethyl)-15-oxatetracyclo[6.4.2.19,12.02,7]pentadeca-2,4,6,10,13-pentaene-1-carbonitrile is sourced from PubChem (CID 177444730), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).