(1R,2R,3R,13S,14R,16R)-3-acetyl-17,19-dioxa-4-azoniapentacyclo[14.2.1.02,14.04,13.07,12]nonadeca-5,7,9,11-tetraen-15-one

C18H18NO4+ — CID 50903805

IUPAC(1R,2R,3R,13S,14R,16R)-3-acetyl-17,19-dioxa-4-azoniapentacyclo[14.2.1.02,14.04,13.07,12]nonadeca-5,7,9,11-tetraen-15-one
SMILESCC(=O)[C@H]1[C@H]2[C@@H](C(=O)[C@@H]3OC[C@@H]2O3)[C@H]2c3ccccc3C=C[NH+]21
InChIInChI=1S/C18H17NO4/c1-9(20)15-13-12-8-22-18(23-12)17(21)14(13)16-11-5-3-2-4-10(11)6-7-19(15)16/h2-7,12-16,18H,8H2,1H3/p+1/t12-,13+,14+,15-,16+,18+/m0/s1
InChIKeyHQLNHYMBWSJHJX-PTENTFFRSA-O
MW312.35 g/mol
LogP0.12
Rot. Bonds1

About (1R,2R,3R,13S,14R,16R)-3-acetyl-17,19-dioxa-4-azoniapentacyclo[14.2.1.02,14.04,13.07,12]nonadeca-5,7,9,11-tetraen-15-one

(1R,2R,3R,13S,14R,16R)-3-acetyl-17,19-dioxa-4-azoniapentacyclo[14.2.1.02,14.04,13.07,12]nonadeca-5,7,9,11-tetraen-15-one (PubChem CID 50903805) has the molecular formula C18H18NO4+ and a molecular weight of 312.35 g/mol. Its IUPAC name is (1R,2R,3R,13S,14R,16R)-3-acetyl-17,19-dioxa-4-azoniapentacyclo[14.2.1.02,14.04,13.07,12]nonadeca-5,7,9,11-tetraen-15-one.

Molecular Properties

Compound Name(1R,2R,3R,13S,14R,16R)-3-acetyl-17,19-dioxa-4-azoniapentacyclo[14.2.1.02,14.04,13.07,12]nonadeca-5,7,9,11-tetraen-15-one
PubChem CID50903805
Molecular FormulaC18H18NO4+
Molecular Weight312.35 g/mol
Exact Mass312.12
IUPAC Name(1R,2R,3R,13S,14R,16R)-3-acetyl-17,19-dioxa-4-azoniapentacyclo[14.2.1.02,14.04,13.07,12]nonadeca-5,7,9,11-tetraen-15-one
SMILESCC(=O)[C@H]1[C@H]2[C@@H](C(=O)[C@@H]3OC[C@@H]2O3)[C@H]2c3ccccc3C=C[NH+]21
InChIInChI=1S/C18H17NO4/c1-9(20)15-13-12-8-22-18(23-12)17(21)14(13)16-11-5-3-2-4-10(11)6-7-19(15)16/h2-7,12-16,18H,8H2,1H3/p+1/t12-,13+,14+,15-,16+,18+/m0/s1
InChIKeyHQLNHYMBWSJHJX-PTENTFFRSA-O
XLogP0.12
TPSA57.04 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.35
LogP ≤ 50.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(1R,2R,3R,13R,14R,16R)-3-(2,2-dimethylpropanoyl)-17,19-dioxa-4-azoniapentacyclo[14.2.1.02,14.04,13.07,12]nonadeca-5,7,9,11-tetraen-15-one
CID 50903784
(1R,2R,3R,13S,14S,16S)-3-acetyl-17,19-dioxa-4-azapentacyclo[14.2.1.02,14.04,13.07,12]nonadeca-5,7,9,11-tetraen-15-one
CID 11870359
(1R,11S,12R,16S)-11-acetyl-14-cyclohexyl-14-aza-10-azoniatetracyclo[8.6.0.02,7.012,16]hexadeca-2,4,6,8-tetraene-13,15-dione
CID 7560230
(1S,11S,12R,16S)-11-acetyl-14-(4-chlorophenyl)-14-aza-10-azoniatetracyclo[8.6.0.02,7.012,16]hexadeca-2,4,6,8-tetraene-13,15-dione
CID 7588406
(1R,2S,3R,13S,14R,16S)-3-(2,2-dimethylpropanoyl)-17,19-dioxa-4-azapentacyclo[14.2.1.02,14.04,13.07,12]nonadeca-5,7,9,11-tetraen-15-one
CID 11873823
(1S,11R,12R,16S)-11-acetyl-14-(2-methoxyphenyl)-14-aza-10-azoniatetracyclo[8.6.0.02,7.012,16]hexadeca-2,4,6,8-tetraene-13,15-dione
CID 7079377
(1S,11S,12R,16S)-14-cyclohexyl-11-(2,2-dimethylpropanoyl)-14-aza-10-azoniatetracyclo[8.6.0.02,7.012,16]hexadeca-2,4,6,8-tetraene-13,15-dione
CID 7472343
(2R,3S,13R,14S)-3-(2,4-dimethylbenzoyl)-17,19-dioxa-4-azapentacyclo[14.2.1.02,14.04,13.07,12]nonadeca-5,7,9,11-tetraen-15-one
CID 23907880
(1S,2R,3R,13R,14R,16S)-3-(4-fluorobenzoyl)-17,19-dioxa-4-azapentacyclo[14.2.1.02,14.04,13.07,12]nonadeca-5,7,9,11-tetraen-15-one
CID 98722449
(1S,2R,3R,13R,14R,16R)-3-(4-fluorobenzoyl)-17,19-dioxa-4-azapentacyclo[14.2.1.02,14.04,13.07,12]nonadeca-5,7,9,11-tetraen-15-one
CID 11908377
3-(4-fluorobenzoyl)-17,19-dioxa-4-azapentacyclo[14.2.1.02,14.04,13.07,12]nonadeca-5,7,9,11-tetraen-15-one
CID 3156274
(1R,11S,12R,16S)-11-acetyl-14-(2,5-dimethoxyphenyl)-14-aza-10-azoniatetracyclo[8.6.0.02,7.012,16]hexadeca-2,4,6,8-tetraene-13,15-dione
CID 7086905

Frequently Asked Questions

What is the IUPAC name of (1R,2R,3R,13S,14R,16R)-3-acetyl-17,19-dioxa-4-azoniapentacyclo[14.2.1.02,14.04,13.07,12]nonadeca-5,7,9,11-tetraen-15-one?
The IUPAC name of (1R,2R,3R,13S,14R,16R)-3-acetyl-17,19-dioxa-4-azoniapentacyclo[14.2.1.02,14.04,13.07,12]nonadeca-5,7,9,11-tetraen-15-one (CID 50903805) is (1R,2R,3R,13S,14R,16R)-3-acetyl-17,19-dioxa-4-azoniapentacyclo[14.2.1.02,14.04,13.07,12]nonadeca-5,7,9,11-tetraen-15-one.
What is the SMILES notation for (1R,2R,3R,13S,14R,16R)-3-acetyl-17,19-dioxa-4-azoniapentacyclo[14.2.1.02,14.04,13.07,12]nonadeca-5,7,9,11-tetraen-15-one?
The canonical SMILES for (1R,2R,3R,13S,14R,16R)-3-acetyl-17,19-dioxa-4-azoniapentacyclo[14.2.1.02,14.04,13.07,12]nonadeca-5,7,9,11-tetraen-15-one is CC(=O)[C@H]1[C@H]2[C@@H](C(=O)[C@@H]3OC[C@@H]2O3)[C@H]2c3ccccc3C=C[NH+]21.
What is the InChIKey of (1R,2R,3R,13S,14R,16R)-3-acetyl-17,19-dioxa-4-azoniapentacyclo[14.2.1.02,14.04,13.07,12]nonadeca-5,7,9,11-tetraen-15-one?
The InChIKey is HQLNHYMBWSJHJX-PTENTFFRSA-O. The full InChI is InChI=1S/C18H17NO4/c1-9(20)15-13-12-8-22-18(23-12)17(21)14(13)16-11-5-3-2-4-10(11)6-7-19(15)16/h2-7,12-16,18H,8H2,1H3/p+1/t12-,13+,14+,15-,16+,18+/m0/s1.
What are the key properties of (1R,2R,3R,13S,14R,16R)-3-acetyl-17,19-dioxa-4-azoniapentacyclo[14.2.1.02,14.04,13.07,12]nonadeca-5,7,9,11-tetraen-15-one?
(1R,2R,3R,13S,14R,16R)-3-acetyl-17,19-dioxa-4-azoniapentacyclo[14.2.1.02,14.04,13.07,12]nonadeca-5,7,9,11-tetraen-15-one has a molecular weight of 312.35 g/mol, XLogP of 0.12, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2R,3R,13S,14R,16R)-3-acetyl-17,19-dioxa-4-azoniapentacyclo[14.2.1.02,14.04,13.07,12]nonadeca-5,7,9,11-tetraen-15-one is sourced from PubChem (CID 50903805), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).