(8R)-16,18-dioxa-4-azahexacyclo[11.7.0.02,9.04,8.08,12.015,19]icosa-1(20),13,15(19)-triene-2,10,11-triol

C17H19NO5 — CID 138114019

IUPAC(8R)-16,18-dioxa-4-azahexacyclo[11.7.0.02,9.04,8.08,12.015,19]icosa-1(20),13,15(19)-triene-2,10,11-triol
SMILESOC1C(O)C2C3(O)CN4CCC[C@@]24C1c1cc2c(cc13)OCO2
InChIInChI=1S/C17H19NO5/c19-13-12-8-4-10-11(23-7-22-10)5-9(8)17(21)6-18-3-1-2-16(12,18)15(17)14(13)20/h4-5,12-15,19-21H,1-3,6-7H2/t12?,13?,14?,15?,16-,17?/m1/s1
InChIKeyHZSAQOVOGNCGNL-OBYDGYHJSA-N
MW317.34 g/mol
LogP-0.10
Rot. Bonds

About (8R)-16,18-dioxa-4-azahexacyclo[11.7.0.02,9.04,8.08,12.015,19]icosa-1(20),13,15(19)-triene-2,10,11-triol

(8R)-16,18-dioxa-4-azahexacyclo[11.7.0.02,9.04,8.08,12.015,19]icosa-1(20),13,15(19)-triene-2,10,11-triol (PubChem CID 138114019) has the molecular formula C17H19NO5 and a molecular weight of 317.34 g/mol. Its IUPAC name is (8R)-16,18-dioxa-4-azahexacyclo[11.7.0.02,9.04,8.08,12.015,19]icosa-1(20),13,15(19)-triene-2,10,11-triol.

Molecular Properties

Compound Name(8R)-16,18-dioxa-4-azahexacyclo[11.7.0.02,9.04,8.08,12.015,19]icosa-1(20),13,15(19)-triene-2,10,11-triol
PubChem CID138114019
Molecular FormulaC17H19NO5
Molecular Weight317.34 g/mol
Exact Mass317.13
IUPAC Name(8R)-16,18-dioxa-4-azahexacyclo[11.7.0.02,9.04,8.08,12.015,19]icosa-1(20),13,15(19)-triene-2,10,11-triol
SMILESOC1C(O)C2C3(O)CN4CCC[C@@]24C1c1cc2c(cc13)OCO2
InChIInChI=1S/C17H19NO5/c19-13-12-8-4-10-11(23-7-22-10)5-9(8)17(21)6-18-3-1-2-16(12,18)15(17)14(13)20/h4-5,12-15,19-21H,1-3,6-7H2/t12?,13?,14?,15?,16-,17?/m1/s1
InChIKeyHZSAQOVOGNCGNL-OBYDGYHJSA-N
XLogP-0.10
TPSA82.39 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.34
LogP ≤ 5-0.10
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze (8R)-16,18-dioxa-4-azahexacyclo[11.7.0.02,9.04,8.08,12.015,19]icosa-1(20),13,15(19)-triene-2,10,11-triol with MolForge

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Related Compounds

[(2R,3S,4R,6R,12R)-3,4-dihydroxy-16,18-dioxa-10-azapentacyclo[11.7.0.02,6.06,10.015,19]icosa-1(20),13,15(19)-trien-12-yl] acetate
CID 23584538
(2S,3R,6S)-4-methoxy-16,18-dioxa-10-azapentacyclo[11.7.0.02,6.06,10.015,19]icosa-1(20),4,13,15(19)-tetraen-3-ol
CID 95566366
(1R,11S,13R,15S)-13-methoxy-5,7,21-trioxa-19-azahexacyclo[11.7.1.02,10.04,8.011,15.015,19]henicosa-2,4(8),9-trien-12-ol
CID 71211771
[(2S,3S,6R)-3-hydroxy-16,18-dioxa-10-azapentacyclo[11.7.0.02,6.06,10.015,19]icosa-1(20),4,13,15(19)-tetraen-4-yl] carbamate
CID 22214761
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
(6S,12R)-4-methoxy-16,18-dioxa-10-azapentacyclo[11.7.0.02,6.06,10.015,19]icosa-1(20),2,4,13,15(19)-pentaene-3,12-diol
CID 163090146
(2S,3S,6R)-4-methoxy-16,18-dioxa-10-azapentacyclo[11.7.0.02,6.06,10.015,19]icosa-1(20),4,13,15(19)-tetraen-3-ol;propanedioic acid
CID 118471104
(2S,3R,4S,6S)-3,4-dihydroxy-16,18-dioxa-10-azapentacyclo[11.7.0.02,6.06,10.015,19]icosa-1(20),13,15(19)-trien-9-one
CID 11209315
(1S,11R,13R,15R)-15-methoxy-5,7-dioxa-12-azapentacyclo[10.5.2.01,13.02,10.04,8]nonadeca-2,4(8),9,16-tetraen-11-ol
CID 15226551
(1S,11R,13S,15S,18S)-15-methoxy-5,7-dioxa-12-azapentacyclo[10.5.2.01,13.02,10.04,8]nonadeca-2,4(8),9,16-tetraene-11,15,18-triol
CID 162924778
2,3-dihydroxybutanedioic acid;(2S,3S,6R)-4-methoxy-16,18-dioxa-10-azapentacyclo[11.7.0.02,6.06,10.015,19]icosa-1(20),4,13,15(19)-tetraen-3-ol
CID 118470730
(1R,11S,13R,16S,17S)-11-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 162966368

Frequently Asked Questions

What is the IUPAC name of (8R)-16,18-dioxa-4-azahexacyclo[11.7.0.02,9.04,8.08,12.015,19]icosa-1(20),13,15(19)-triene-2,10,11-triol?
The IUPAC name of (8R)-16,18-dioxa-4-azahexacyclo[11.7.0.02,9.04,8.08,12.015,19]icosa-1(20),13,15(19)-triene-2,10,11-triol (CID 138114019) is (8R)-16,18-dioxa-4-azahexacyclo[11.7.0.02,9.04,8.08,12.015,19]icosa-1(20),13,15(19)-triene-2,10,11-triol.
What is the SMILES notation for (8R)-16,18-dioxa-4-azahexacyclo[11.7.0.02,9.04,8.08,12.015,19]icosa-1(20),13,15(19)-triene-2,10,11-triol?
The canonical SMILES for (8R)-16,18-dioxa-4-azahexacyclo[11.7.0.02,9.04,8.08,12.015,19]icosa-1(20),13,15(19)-triene-2,10,11-triol is OC1C(O)C2C3(O)CN4CCC[C@@]24C1c1cc2c(cc13)OCO2.
What is the InChIKey of (8R)-16,18-dioxa-4-azahexacyclo[11.7.0.02,9.04,8.08,12.015,19]icosa-1(20),13,15(19)-triene-2,10,11-triol?
The InChIKey is HZSAQOVOGNCGNL-OBYDGYHJSA-N. The full InChI is InChI=1S/C17H19NO5/c19-13-12-8-4-10-11(23-7-22-10)5-9(8)17(21)6-18-3-1-2-16(12,18)15(17)14(13)20/h4-5,12-15,19-21H,1-3,6-7H2/t12?,13?,14?,15?,16-,17?/m1/s1.
What are the key properties of (8R)-16,18-dioxa-4-azahexacyclo[11.7.0.02,9.04,8.08,12.015,19]icosa-1(20),13,15(19)-triene-2,10,11-triol?
(8R)-16,18-dioxa-4-azahexacyclo[11.7.0.02,9.04,8.08,12.015,19]icosa-1(20),13,15(19)-triene-2,10,11-triol has a molecular weight of 317.34 g/mol, XLogP of -0.10, 0 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (8R)-16,18-dioxa-4-azahexacyclo[11.7.0.02,9.04,8.08,12.015,19]icosa-1(20),13,15(19)-triene-2,10,11-triol is sourced from PubChem (CID 138114019), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).