(1R,13S)-3,7-dimethoxy-14,14-dimethyl-5-oxo-8-propan-2-yl-4,6,19-trioxa-5-azoniapentacyclo[9.6.2.01,13.02,10.03,7]nonadeca-2(10),8-dien-18-one

C22H30NO7+ — CID 135037639

IUPAC(1R,13S)-3,7-dimethoxy-14,14-dimethyl-5-oxo-8-propan-2-yl-4,6,19-trioxa-5-azoniapentacyclo[9.6.2.01,13.02,10.03,7]nonadeca-2(10),8-dien-18-one
SMILESCOC12O[N+](=O)OC1(OC)C1=C(C=C2C(C)C)C2C[C@H]3C(C)(C)CCC[C@]13C(=O)O2
InChIInChI=1S/C22H30NO7/c1-12(2)14-10-13-15-11-16-19(3,4)8-7-9-20(16,18(24)28-15)17(13)22(27-6)21(14,26-5)29-23(25)30-22/h10,12,15-16H,7-9,11H2,1-6H3/q+1/t15?,16-,20+,21?,22?/m0/s1
InChIKeyXTNKPFGSLMMMHK-WGJJDSTESA-N
MW420.48 g/mol
LogP3.36
Rot. Bonds3

About (1R,13S)-3,7-dimethoxy-14,14-dimethyl-5-oxo-8-propan-2-yl-4,6,19-trioxa-5-azoniapentacyclo[9.6.2.01,13.02,10.03,7]nonadeca-2(10),8-dien-18-one

(1R,13S)-3,7-dimethoxy-14,14-dimethyl-5-oxo-8-propan-2-yl-4,6,19-trioxa-5-azoniapentacyclo[9.6.2.01,13.02,10.03,7]nonadeca-2(10),8-dien-18-one (PubChem CID 135037639) has the molecular formula C22H30NO7+ and a molecular weight of 420.48 g/mol. Its IUPAC name is (1R,13S)-3,7-dimethoxy-14,14-dimethyl-5-oxo-8-propan-2-yl-4,6,19-trioxa-5-azoniapentacyclo[9.6.2.01,13.02,10.03,7]nonadeca-2(10),8-dien-18-one.

Molecular Properties

Compound Name(1R,13S)-3,7-dimethoxy-14,14-dimethyl-5-oxo-8-propan-2-yl-4,6,19-trioxa-5-azoniapentacyclo[9.6.2.01,13.02,10.03,7]nonadeca-2(10),8-dien-18-one
PubChem CID135037639
Molecular FormulaC22H30NO7+
Molecular Weight420.48 g/mol
Exact Mass420.20
IUPAC Name(1R,13S)-3,7-dimethoxy-14,14-dimethyl-5-oxo-8-propan-2-yl-4,6,19-trioxa-5-azoniapentacyclo[9.6.2.01,13.02,10.03,7]nonadeca-2(10),8-dien-18-one
SMILESCOC12O[N+](=O)OC1(OC)C1=C(C=C2C(C)C)C2C[C@H]3C(C)(C)CCC[C@]13C(=O)O2
InChIInChI=1S/C22H30NO7/c1-12(2)14-10-13-15-11-16-19(3,4)8-7-9-20(16,18(24)28-15)17(13)22(27-6)21(14,26-5)29-23(25)30-22/h10,12,15-16H,7-9,11H2,1-6H3/q+1/t15?,16-,20+,21?,22?/m0/s1
InChIKeyXTNKPFGSLMMMHK-WGJJDSTESA-N
XLogP3.36
TPSA83.30 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.48
LogP ≤ 53.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze (1R,13S)-3,7-dimethoxy-14,14-dimethyl-5-oxo-8-propan-2-yl-4,6,19-trioxa-5-azoniapentacyclo[9.6.2.01,13.02,10.03,7]nonadeca-2(10),8-dien-18-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (1R,13S)-3,7-dimethoxy-14,14-dimethyl-5-oxo-8-propan-2-yl-4,6,19-trioxa-5-azoniapentacyclo[9.6.2.01,13.02,10.03,7]nonadeca-2(10),8-dien-18-one?
The IUPAC name of (1R,13S)-3,7-dimethoxy-14,14-dimethyl-5-oxo-8-propan-2-yl-4,6,19-trioxa-5-azoniapentacyclo[9.6.2.01,13.02,10.03,7]nonadeca-2(10),8-dien-18-one (CID 135037639) is (1R,13S)-3,7-dimethoxy-14,14-dimethyl-5-oxo-8-propan-2-yl-4,6,19-trioxa-5-azoniapentacyclo[9.6.2.01,13.02,10.03,7]nonadeca-2(10),8-dien-18-one.
What is the SMILES notation for (1R,13S)-3,7-dimethoxy-14,14-dimethyl-5-oxo-8-propan-2-yl-4,6,19-trioxa-5-azoniapentacyclo[9.6.2.01,13.02,10.03,7]nonadeca-2(10),8-dien-18-one?
The canonical SMILES for (1R,13S)-3,7-dimethoxy-14,14-dimethyl-5-oxo-8-propan-2-yl-4,6,19-trioxa-5-azoniapentacyclo[9.6.2.01,13.02,10.03,7]nonadeca-2(10),8-dien-18-one is COC12O[N+](=O)OC1(OC)C1=C(C=C2C(C)C)C2C[C@H]3C(C)(C)CCC[C@]13C(=O)O2.
What is the InChIKey of (1R,13S)-3,7-dimethoxy-14,14-dimethyl-5-oxo-8-propan-2-yl-4,6,19-trioxa-5-azoniapentacyclo[9.6.2.01,13.02,10.03,7]nonadeca-2(10),8-dien-18-one?
The InChIKey is XTNKPFGSLMMMHK-WGJJDSTESA-N. The full InChI is InChI=1S/C22H30NO7/c1-12(2)14-10-13-15-11-16-19(3,4)8-7-9-20(16,18(24)28-15)17(13)22(27-6)21(14,26-5)29-23(25)30-22/h10,12,15-16H,7-9,11H2,1-6H3/q+1/t15?,16-,20+,21?,22?/m0/s1.
What are the key properties of (1R,13S)-3,7-dimethoxy-14,14-dimethyl-5-oxo-8-propan-2-yl-4,6,19-trioxa-5-azoniapentacyclo[9.6.2.01,13.02,10.03,7]nonadeca-2(10),8-dien-18-one?
(1R,13S)-3,7-dimethoxy-14,14-dimethyl-5-oxo-8-propan-2-yl-4,6,19-trioxa-5-azoniapentacyclo[9.6.2.01,13.02,10.03,7]nonadeca-2(10),8-dien-18-one has a molecular weight of 420.48 g/mol, XLogP of 3.36, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,13S)-3,7-dimethoxy-14,14-dimethyl-5-oxo-8-propan-2-yl-4,6,19-trioxa-5-azoniapentacyclo[9.6.2.01,13.02,10.03,7]nonadeca-2(10),8-dien-18-one is sourced from PubChem (CID 135037639), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).