5,7-dioxa-12-azapentacyclo[10.5.2.01,13.02,10.04,8]nonadeca-2,4(8),9,15-tetraen-17-ol

C16H17NO3 — CID 623127

IUPAC5,7-dioxa-12-azapentacyclo[10.5.2.01,13.02,10.04,8]nonadeca-2,4(8),9,15-tetraen-17-ol
SMILESOC1C=CCC2N3CCC12c1cc2c(cc1C3)OCO2
InChIInChI=1S/C16H17NO3/c18-15-3-1-2-14-16(15)4-5-17(14)8-10-6-12-13(7-11(10)16)20-9-19-12/h1,3,6-7,14-15,18H,2,4-5,8-9H2
InChIKeyADFFLIQZGSNFOX-UHFFFAOYSA-N
MW271.32 g/mol
LogP1.56
Rot. Bonds

About 5,7-dioxa-12-azapentacyclo[10.5.2.01,13.02,10.04,8]nonadeca-2,4(8),9,15-tetraen-17-ol

5,7-dioxa-12-azapentacyclo[10.5.2.01,13.02,10.04,8]nonadeca-2,4(8),9,15-tetraen-17-ol (PubChem CID 623127) has the molecular formula C16H17NO3 and a molecular weight of 271.32 g/mol. Its IUPAC name is 5,7-dioxa-12-azapentacyclo[10.5.2.01,13.02,10.04,8]nonadeca-2,4(8),9,15-tetraen-17-ol.

Molecular Properties

Compound Name5,7-dioxa-12-azapentacyclo[10.5.2.01,13.02,10.04,8]nonadeca-2,4(8),9,15-tetraen-17-ol
PubChem CID623127
Molecular FormulaC16H17NO3
Molecular Weight271.32 g/mol
Exact Mass271.12
IUPAC Name5,7-dioxa-12-azapentacyclo[10.5.2.01,13.02,10.04,8]nonadeca-2,4(8),9,15-tetraen-17-ol
SMILESOC1C=CCC2N3CCC12c1cc2c(cc1C3)OCO2
InChIInChI=1S/C16H17NO3/c18-15-3-1-2-14-16(15)4-5-17(14)8-10-6-12-13(7-11(10)16)20-9-19-12/h1,3,6-7,14-15,18H,2,4-5,8-9H2
InChIKeyADFFLIQZGSNFOX-UHFFFAOYSA-N
XLogP1.56
TPSA41.93 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.32
LogP ≤ 51.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

5,7-dioxa-12-azapentacyclo[10.5.2.01,13.02,10.04,8]nonadeca-2,4(8),9,15-tetraen-18-ol
CID 623203
(1R,13S)-5,7-dioxa-12-azapentacyclo[10.5.2.01,13.02,10.04,8]nonadeca-2,4(8),9,16-tetraen-15-ol
CID 101147065
[(1S,13S,16S,17R)-17-hydroxy-5,7-dioxa-12-azapentacyclo[10.5.2.01,13.02,10.04,8]nonadeca-2,4(8),9-trien-16-yl] acetate
CID 52937386
17-methoxy-5,7-dioxa-12-azapentacyclo[10.5.2.01,13.02,10.04,8]nonadeca-2,4(8),9-triene
CID 625513
(1S,13S,15R,18R)-15-methoxy-5,7-dioxa-12-azapentacyclo[10.5.2.01,13.02,10.04,8]nonadeca-2,4(8),9-trien-18-ol
CID 163038655
5,7-dioxa-12-azapentacyclo[10.5.2.01,13.02,10.04,8]nonadeca-2,4(8),9,14-tetraene-13,16,17-triol
CID 162892479
(1S,13R,16S,17S)-9-methoxy-5,7-dioxa-12-azapentacyclo[10.5.2.01,13.02,10.04,8]nonadeca-2,4(8),9-triene-16,17-diol
CID 162893618
6,8,16-trioxa-1-azahexacyclo[13.3.2.03,11.05,9.012,17.012,19]icosa-3,5(9),10,13-tetraene
CID 622832
(1R,13R,15S)-20-methyl-5,7,12-trioxa-20-azapentacyclo[11.4.3.01,13.02,10.04,8]icosa-2,4(8),9,16-tetraen-15-ol
CID 162852997
[(1R,13R,15S,18R)-18-hydroxy-5,7-dioxa-12-azapentacyclo[10.5.2.01,13.02,10.04,8]nonadeca-2,4(8),9,16-tetraen-15-yl] acetate
CID 162963526
(1S)-5,7-dioxa-12-azapentacyclo[10.6.1.02,10.04,8.015,19]nonadeca-2,4(8),9,15-tetraen-17-ol
CID 143947058
(1S,17S)-5,7-dioxa-12-azapentacyclo[10.6.1.02,10.04,8.015,19]nonadeca-2,4(8),9,15-tetraene-17,18-diol
CID 5319129

Frequently Asked Questions

What is the IUPAC name of 5,7-dioxa-12-azapentacyclo[10.5.2.01,13.02,10.04,8]nonadeca-2,4(8),9,15-tetraen-17-ol?
The IUPAC name of 5,7-dioxa-12-azapentacyclo[10.5.2.01,13.02,10.04,8]nonadeca-2,4(8),9,15-tetraen-17-ol (CID 623127) is 5,7-dioxa-12-azapentacyclo[10.5.2.01,13.02,10.04,8]nonadeca-2,4(8),9,15-tetraen-17-ol.
What is the SMILES notation for 5,7-dioxa-12-azapentacyclo[10.5.2.01,13.02,10.04,8]nonadeca-2,4(8),9,15-tetraen-17-ol?
The canonical SMILES for 5,7-dioxa-12-azapentacyclo[10.5.2.01,13.02,10.04,8]nonadeca-2,4(8),9,15-tetraen-17-ol is OC1C=CCC2N3CCC12c1cc2c(cc1C3)OCO2.
What is the InChIKey of 5,7-dioxa-12-azapentacyclo[10.5.2.01,13.02,10.04,8]nonadeca-2,4(8),9,15-tetraen-17-ol?
The InChIKey is ADFFLIQZGSNFOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17NO3/c18-15-3-1-2-14-16(15)4-5-17(14)8-10-6-12-13(7-11(10)16)20-9-19-12/h1,3,6-7,14-15,18H,2,4-5,8-9H2.
What are the key properties of 5,7-dioxa-12-azapentacyclo[10.5.2.01,13.02,10.04,8]nonadeca-2,4(8),9,15-tetraen-17-ol?
5,7-dioxa-12-azapentacyclo[10.5.2.01,13.02,10.04,8]nonadeca-2,4(8),9,15-tetraen-17-ol has a molecular weight of 271.32 g/mol, XLogP of 1.56, 0 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5,7-dioxa-12-azapentacyclo[10.5.2.01,13.02,10.04,8]nonadeca-2,4(8),9,15-tetraen-17-ol is sourced from PubChem (CID 623127), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).