(2R,3R,9R,10R)-9-hydroxy-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

C16H15NO5 — CID 138534228

IUPAC(2R,3R,9R,10R)-9-hydroxy-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
SMILESO=C1O[C@@H]2[C@H](c3cc4c(cc31)OCO4)[C@H]1NCCC1=C[C@H]2O
InChIInChI=1S/C16H15NO5/c18-10-3-7-1-2-17-14(7)13-8-4-11-12(21-6-20-11)5-9(8)16(19)22-15(10)13/h3-5,10,13-15,17-18H,1-2,6H2/t10-,13-,14+,15+/m1/s1
InChIKeyILGHFWNQPWAMSJ-RABLLNBGSA-N
MW301.30 g/mol
LogP0.70
Rot. Bonds

About (2R,3R,9R,10R)-9-hydroxy-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

(2R,3R,9R,10R)-9-hydroxy-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 (PubChem CID 138534228) has the molecular formula C16H15NO5 and a molecular weight of 301.30 g/mol. Its IUPAC name is (2R,3R,9R,10R)-9-hydroxy-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.

Molecular Properties

Compound Name(2R,3R,9R,10R)-9-hydroxy-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
PubChem CID138534228
Molecular FormulaC16H15NO5
Molecular Weight301.30 g/mol
Exact Mass301.10
IUPAC Name(2R,3R,9R,10R)-9-hydroxy-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
SMILESO=C1O[C@@H]2[C@H](c3cc4c(cc31)OCO4)[C@H]1NCCC1=C[C@H]2O
InChIInChI=1S/C16H15NO5/c18-10-3-7-1-2-17-14(7)13-8-4-11-12(21-6-20-11)5-9(8)16(19)22-15(10)13/h3-5,10,13-15,17-18H,1-2,6H2/t10-,13-,14+,15+/m1/s1
InChIKeyILGHFWNQPWAMSJ-RABLLNBGSA-N
XLogP0.70
TPSA77.02 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.30
LogP ≤ 50.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze (2R,3R,9R,10R)-9-hydroxy-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 with MolForge

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Related Compounds

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
(2S,3R,9S,10R)-9-hydroxy-4-methyl-11,16,18-trioxa-4-azoniapentacyclo[11.7.0.02,10.03,7.015,19]icosa-1(20),7,13,15(19)-tetraen-12-one
CID 8016283
(2R,3R,9S,10R)-9-methoxy-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 6571569
(2S,3S,9S,10R)-9-methoxy-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 162653943
(2R,3R,4S,8R,9S,10R)-3-azido-9-hydroxy-6,6-dimethyl-5,7,11,16,18-pentaoxapentacyclo[11.7.0.02,10.04,8.015,19]icosa-1(20),13,15(19)-trien-12-one
CID 11268847
(5S,5aR,11bS,11cS)-9,10-dihydroxy-1,5-dimethyl-2,3,5,5a,11b,11c-hexahydroisochromeno[3,4-g]indol-7-one;(2S,3S,9S,10R)-4,9-dimethyl-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;[(2S,3S,9S,10S)-4-methyl-12-oxo-11,16,18-trioxa-4-azapentacyclo[11.7.0.02,10.03,7.015,19]icosa-1(20),7,13,15(19)-tetraen-9-yl] acetate
CID 167657428
(4R,4aR,11bS)-4-iodo-3,4,4a,11b-tetrahydro-[1,3]benzodioxolo[5,6-c]chromen-6-one
CID 102469070
(2S,3S,7S,9S,10R)-9-hydroxy-4-methyl-11,16,18-trioxa-4-azoniapentacyclo[11.7.0.02,10.03,7.015,19]icosa-1(20),13,15(19)-trien-12-one;2-hydroxy-2-oxoacetate
CID 139091949
(2R,3R,9S,10R)-2,9-dihydroxy-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 25208285
(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
(5R)-5-[(5S)-6-methyl-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-5-yl]-5H-furo[3,4-f][1,3]benzodioxol-7-one
CID 11728284

Frequently Asked Questions

What is the IUPAC name of (2R,3R,9R,10R)-9-hydroxy-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?
The IUPAC name of (2R,3R,9R,10R)-9-hydroxy-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 138534228) is (2R,3R,9R,10R)-9-hydroxy-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.
What is the SMILES notation for (2R,3R,9R,10R)-9-hydroxy-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?
The canonical SMILES for (2R,3R,9R,10R)-9-hydroxy-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 is O=C1O[C@@H]2[C@H](c3cc4c(cc31)OCO4)[C@H]1NCCC1=C[C@H]2O.
What is the InChIKey of (2R,3R,9R,10R)-9-hydroxy-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?
The InChIKey is ILGHFWNQPWAMSJ-RABLLNBGSA-N. The full InChI is InChI=1S/C16H15NO5/c18-10-3-7-1-2-17-14(7)13-8-4-11-12(21-6-20-11)5-9(8)16(19)22-15(10)13/h3-5,10,13-15,17-18H,1-2,6H2/t10-,13-,14+,15+/m1/s1.
What are the key properties of (2R,3R,9R,10R)-9-hydroxy-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?
(2R,3R,9R,10R)-9-hydroxy-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 has a molecular weight of 301.30 g/mol, XLogP of 0.70, 0 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3R,9R,10R)-9-hydroxy-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 is sourced from PubChem (CID 138534228), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).