9-oxa-2-azahexacyclo[12.3.1.01,3.04,16.08,16.010,15]octadeca-5,10,12,14-tetraene-7,11-diol

C16H15NO3 — CID 123868213

IUPAC9-oxa-2-azahexacyclo[12.3.1.01,3.04,16.08,16.010,15]octadeca-5,10,12,14-tetraene-7,11-diol
SMILESOc1ccc2c3c1OC1C(O)C=CC4C5NC5(C2)CC341
InChIInChI=1S/C16H15NO3/c18-9-3-1-7-5-15-6-16-8(13(15)17-15)2-4-10(19)14(16)20-12(9)11(7)16/h1-4,8,10,13-14,17-19H,5-6H2
InChIKeyBIZAXJVPMIGTOO-UHFFFAOYSA-N
MW269.30 g/mol
LogP0.61
Rot. Bonds

About 9-oxa-2-azahexacyclo[12.3.1.01,3.04,16.08,16.010,15]octadeca-5,10,12,14-tetraene-7,11-diol

9-oxa-2-azahexacyclo[12.3.1.01,3.04,16.08,16.010,15]octadeca-5,10,12,14-tetraene-7,11-diol (PubChem CID 123868213) has the molecular formula C16H15NO3 and a molecular weight of 269.30 g/mol. Its IUPAC name is 9-oxa-2-azahexacyclo[12.3.1.01,3.04,16.08,16.010,15]octadeca-5,10,12,14-tetraene-7,11-diol.

Molecular Properties

Compound Name9-oxa-2-azahexacyclo[12.3.1.01,3.04,16.08,16.010,15]octadeca-5,10,12,14-tetraene-7,11-diol
PubChem CID123868213
Molecular FormulaC16H15NO3
Molecular Weight269.30 g/mol
Exact Mass269.11
IUPAC Name9-oxa-2-azahexacyclo[12.3.1.01,3.04,16.08,16.010,15]octadeca-5,10,12,14-tetraene-7,11-diol
SMILESOc1ccc2c3c1OC1C(O)C=CC4C5NC5(C2)CC341
InChIInChI=1S/C16H15NO3/c18-9-3-1-7-5-15-6-16-8(13(15)17-15)2-4-10(19)14(16)20-12(9)11(7)16/h1-4,8,10,13-14,17-19H,5-6H2
InChIKeyBIZAXJVPMIGTOO-UHFFFAOYSA-N
XLogP0.61
TPSA71.63 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.30
LogP ≤ 50.61
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(1S,4R,12R,13S)-11-oxapentacyclo[8.6.1.01,12.04,16.06,17]heptadeca-6(17),7,9,14-tetraene-9,13-diol
CID 142881385
(4R,4aR,7S,7aR,12bS)-1,2,3,4,4a,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinoline-7,9-diol;hydrochloride
CID 21124389
(7S,7aR,12bS)-3-methyl-2,4,4a,7,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinoline-7,9-diol
CID 11161935
(4R,4aR,7R,7aR,12bS)-3-methyl-2,4,4a,7,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinoline-7,9-diol
CID 5324287
(4aR,7S,7aR,12bS)-3-methyl-2,4,4a,7,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinoline-7,9-diol
CID 123662476
(4R,4aR,7S,7aR,12bS)-1,2,3,4,4a,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinoline-7,9-diol;iodomethane
CID 70348776
(4S,4aS,7R,7aS,12bR)-3-methyl-1,2,3,4,4a,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-3-ium-7,9-diol
CID 168801178
(4R,4aR,7S,7aR,12bS)-3-methyl-2,4,4a,7,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinoline-7,9-diol;trihydrate;hydrochloride
CID 5492889
11-methyl-9-oxahexacyclo[12.3.1.01,3.04,16.08,16.010,15]octadeca-5,10,12,14-tetraen-7-ol
CID 91319104
3-(cyclopropen-1-ylmethyl)-2,4,4a,7,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinoline-7,9-diol
CID 123743961
(4R,4aR,7S,7aR,12bS)-7,9-dihydroxy-2,4,4a,7,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinoline-3-carbaldehyde
CID 22810742
(2S,4R,4aR,7S,7aR,12bS)-1,1,2-trideuterio-3-(trideuteriomethyl)-2,4,4a,7,7a,13-hexahydro-4,12-methanobenzofuro[3,2-e]isoquinoline-7,9-diol
CID 71750836

Frequently Asked Questions

What is the IUPAC name of 9-oxa-2-azahexacyclo[12.3.1.01,3.04,16.08,16.010,15]octadeca-5,10,12,14-tetraene-7,11-diol?
The IUPAC name of 9-oxa-2-azahexacyclo[12.3.1.01,3.04,16.08,16.010,15]octadeca-5,10,12,14-tetraene-7,11-diol (CID 123868213) is 9-oxa-2-azahexacyclo[12.3.1.01,3.04,16.08,16.010,15]octadeca-5,10,12,14-tetraene-7,11-diol.
What is the SMILES notation for 9-oxa-2-azahexacyclo[12.3.1.01,3.04,16.08,16.010,15]octadeca-5,10,12,14-tetraene-7,11-diol?
The canonical SMILES for 9-oxa-2-azahexacyclo[12.3.1.01,3.04,16.08,16.010,15]octadeca-5,10,12,14-tetraene-7,11-diol is Oc1ccc2c3c1OC1C(O)C=CC4C5NC5(C2)CC341.
What is the InChIKey of 9-oxa-2-azahexacyclo[12.3.1.01,3.04,16.08,16.010,15]octadeca-5,10,12,14-tetraene-7,11-diol?
The InChIKey is BIZAXJVPMIGTOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15NO3/c18-9-3-1-7-5-15-6-16-8(13(15)17-15)2-4-10(19)14(16)20-12(9)11(7)16/h1-4,8,10,13-14,17-19H,5-6H2.
What are the key properties of 9-oxa-2-azahexacyclo[12.3.1.01,3.04,16.08,16.010,15]octadeca-5,10,12,14-tetraene-7,11-diol?
9-oxa-2-azahexacyclo[12.3.1.01,3.04,16.08,16.010,15]octadeca-5,10,12,14-tetraene-7,11-diol has a molecular weight of 269.30 g/mol, XLogP of 0.61, 0 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 9-oxa-2-azahexacyclo[12.3.1.01,3.04,16.08,16.010,15]octadeca-5,10,12,14-tetraene-7,11-diol is sourced from PubChem (CID 123868213), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).