19-hydroxy-5,7,17-trioxa-12-azahexacyclo[10.7.1.02,10.04,8.015,20.016,18]icosa-2,4(8),9-trien-11-one

C16H15NO5 — CID 3847867

IUPAC19-hydroxy-5,7,17-trioxa-12-azahexacyclo[10.7.1.02,10.04,8.015,20.016,18]icosa-2,4(8),9-trien-11-one
SMILESO=C1c2cc3c(cc2C2C(O)C4OC4C4CCN1C42)OCO3
InChIInChI=1S/C16H15NO5/c18-13-11-7-3-9-10(21-5-20-9)4-8(7)16(19)17-2-1-6(12(11)17)14-15(13)22-14/h3-4,6,11-15,18H,1-2,5H2
InChIKeyYYZCFSHBOPGFQJ-UHFFFAOYSA-N
MW301.30 g/mol
LogP0.49
Rot. Bonds

About 19-hydroxy-5,7,17-trioxa-12-azahexacyclo[10.7.1.02,10.04,8.015,20.016,18]icosa-2,4(8),9-trien-11-one

19-hydroxy-5,7,17-trioxa-12-azahexacyclo[10.7.1.02,10.04,8.015,20.016,18]icosa-2,4(8),9-trien-11-one (PubChem CID 3847867) has the molecular formula C16H15NO5 and a molecular weight of 301.30 g/mol. Its IUPAC name is 19-hydroxy-5,7,17-trioxa-12-azahexacyclo[10.7.1.02,10.04,8.015,20.016,18]icosa-2,4(8),9-trien-11-one.

Molecular Properties

Compound Name19-hydroxy-5,7,17-trioxa-12-azahexacyclo[10.7.1.02,10.04,8.015,20.016,18]icosa-2,4(8),9-trien-11-one
PubChem CID3847867
Molecular FormulaC16H15NO5
Molecular Weight301.30 g/mol
Exact Mass301.10
IUPAC Name19-hydroxy-5,7,17-trioxa-12-azahexacyclo[10.7.1.02,10.04,8.015,20.016,18]icosa-2,4(8),9-trien-11-one
SMILESO=C1c2cc3c(cc2C2C(O)C4OC4C4CCN1C42)OCO3
InChIInChI=1S/C16H15NO5/c18-13-11-7-3-9-10(21-5-20-9)4-8(7)16(19)17-2-1-6(12(11)17)14-15(13)22-14/h3-4,6,11-15,18H,1-2,5H2
InChIKeyYYZCFSHBOPGFQJ-UHFFFAOYSA-N
XLogP0.49
TPSA71.53 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.30
LogP ≤ 50.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 19-hydroxy-5,7,17-trioxa-12-azahexacyclo[10.7.1.02,10.04,8.015,20.016,18]icosa-2,4(8),9-trien-11-one with MolForge

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Related Compounds

[(1S,17S,18R)-18-acetyloxy-11-oxo-5,7-dioxa-12-azapentacyclo[10.6.1.02,10.04,8.015,19]nonadeca-2,4(8),9-trien-17-yl] acetate
CID 90662654
(1S,15R,19S)-5,7-dioxa-12-azapentacyclo[10.6.1.02,10.04,8.015,19]nonadeca-2,4(8),9,17-tetraen-11-one
CID 25111741
(2R,8S)-4,14,16-trioxa-9-azapentacyclo[9.7.0.02,8.03,5.013,17]octadeca-1(18),11,13(17)-trien-10-one
CID 101410712
2,12,14-trioxa-7-azatetracyclo[7.7.0.03,7.011,15]hexadeca-1(16),9,11(15)-trien-8-one
CID 11776141
9-hydroxy-4-methyl-11,16,18-trioxa-4-azapentacyclo[11.7.0.02,10.03,7.015,19]icosa-1(20),7,13,15(19)-tetraen-12-one
CID 580552
(2S,9S,10S)-9-hydroxy-4-methyl-11,16,18-trioxa-4-azapentacyclo[11.7.0.02,10.03,7.015,19]icosa-1(20),7,13,15(19)-tetraen-12-one;hydrobromide
CID 154730606
CID 23635323
CID 23635323
(1R,15S,17R,18S,19R)-5,7-dioxa-12-azapentacyclo[10.6.1.02,10.04,8.015,19]nonadeca-2,4(8),9-triene-17,18-diol
CID 906431
1-[(1R,2R,3R,4S,5S,6S)-2-(6-bromo-1,3-benzodioxol-5-yl)-3,4,5,6-tetrahydroxycyclohexyl]-3-methylimidazolidine-2,4-dione
CID 163832669
ethane;4-methyl-11,16,18-trioxa-4-azapentacyclo[11.7.0.02,10.03,7.015,19]icosa-1(20),13,15(19)-trien-12-one
CID 142432390
methyl (1R,2S,3R,4S,4aR,11bR)-2,3,4-trihydroxy-6-oxo-2,3,4,4a,5,11b-hexahydro-1H-[1,3]dioxolo[4,5-j]phenanthridine-1-carboxylate
CID 24777968
9-methoxy-4-methyl-11,16,18-trioxa-4-azapentacyclo[11.7.0.02,10.03,7.015,19]icosa-1(20),13,15(19)-trien-12-one
CID 78077216

Frequently Asked Questions

What is the IUPAC name of 19-hydroxy-5,7,17-trioxa-12-azahexacyclo[10.7.1.02,10.04,8.015,20.016,18]icosa-2,4(8),9-trien-11-one?
The IUPAC name of 19-hydroxy-5,7,17-trioxa-12-azahexacyclo[10.7.1.02,10.04,8.015,20.016,18]icosa-2,4(8),9-trien-11-one (CID 3847867) is 19-hydroxy-5,7,17-trioxa-12-azahexacyclo[10.7.1.02,10.04,8.015,20.016,18]icosa-2,4(8),9-trien-11-one.
What is the SMILES notation for 19-hydroxy-5,7,17-trioxa-12-azahexacyclo[10.7.1.02,10.04,8.015,20.016,18]icosa-2,4(8),9-trien-11-one?
The canonical SMILES for 19-hydroxy-5,7,17-trioxa-12-azahexacyclo[10.7.1.02,10.04,8.015,20.016,18]icosa-2,4(8),9-trien-11-one is O=C1c2cc3c(cc2C2C(O)C4OC4C4CCN1C42)OCO3.
What is the InChIKey of 19-hydroxy-5,7,17-trioxa-12-azahexacyclo[10.7.1.02,10.04,8.015,20.016,18]icosa-2,4(8),9-trien-11-one?
The InChIKey is YYZCFSHBOPGFQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15NO5/c18-13-11-7-3-9-10(21-5-20-9)4-8(7)16(19)17-2-1-6(12(11)17)14-15(13)22-14/h3-4,6,11-15,18H,1-2,5H2.
What are the key properties of 19-hydroxy-5,7,17-trioxa-12-azahexacyclo[10.7.1.02,10.04,8.015,20.016,18]icosa-2,4(8),9-trien-11-one?
19-hydroxy-5,7,17-trioxa-12-azahexacyclo[10.7.1.02,10.04,8.015,20.016,18]icosa-2,4(8),9-trien-11-one has a molecular weight of 301.30 g/mol, XLogP of 0.49, 0 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 19-hydroxy-5,7,17-trioxa-12-azahexacyclo[10.7.1.02,10.04,8.015,20.016,18]icosa-2,4(8),9-trien-11-one is sourced from PubChem (CID 3847867), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).