(1R,12R)-15,16-dimethoxy-20,20-dimethyl-5,7-dioxa-20-azoniapentacyclo[10.6.2.02,10.04,8.013,18]icosa-2,4(8),9,13,15,17-hexaene

C21H24NO4+ — CID 162807653

IUPAC(1R,12R)-15,16-dimethoxy-20,20-dimethyl-5,7-dioxa-20-azoniapentacyclo[10.6.2.02,10.04,8.013,18]icosa-2,4(8),9,13,15,17-hexaene
SMILESCOc1cc2c(cc1OC)[C@H]1Cc3cc4c(cc3[C@H]2C[N+]1(C)C)OCO4
InChIInChI=1S/C21H24NO4/c1-22(2)10-16-13-7-21-20(25-11-26-21)6-12(13)5-17(22)15-9-19(24-4)18(23-3)8-14(15)16/h6-9,16-17H,5,10-11H2,1-4H3/q+1/t16-,17-/m1/s1
InChIKeyOFBZWQTVLBOVRT-IAGOWNOFSA-N
MW354.43 g/mol
LogP3.25
Rot. Bonds2

About (1R,12R)-15,16-dimethoxy-20,20-dimethyl-5,7-dioxa-20-azoniapentacyclo[10.6.2.02,10.04,8.013,18]icosa-2,4(8),9,13,15,17-hexaene

(1R,12R)-15,16-dimethoxy-20,20-dimethyl-5,7-dioxa-20-azoniapentacyclo[10.6.2.02,10.04,8.013,18]icosa-2,4(8),9,13,15,17-hexaene (PubChem CID 162807653) has the molecular formula C21H24NO4+ and a molecular weight of 354.43 g/mol. Its IUPAC name is (1R,12R)-15,16-dimethoxy-20,20-dimethyl-5,7-dioxa-20-azoniapentacyclo[10.6.2.02,10.04,8.013,18]icosa-2,4(8),9,13,15,17-hexaene.

Molecular Properties

Compound Name(1R,12R)-15,16-dimethoxy-20,20-dimethyl-5,7-dioxa-20-azoniapentacyclo[10.6.2.02,10.04,8.013,18]icosa-2,4(8),9,13,15,17-hexaene
PubChem CID162807653
Molecular FormulaC21H24NO4+
Molecular Weight354.43 g/mol
Exact Mass354.17
IUPAC Name(1R,12R)-15,16-dimethoxy-20,20-dimethyl-5,7-dioxa-20-azoniapentacyclo[10.6.2.02,10.04,8.013,18]icosa-2,4(8),9,13,15,17-hexaene
SMILESCOc1cc2c(cc1OC)[C@H]1Cc3cc4c(cc3[C@H]2C[N+]1(C)C)OCO4
InChIInChI=1S/C21H24NO4/c1-22(2)10-16-13-7-21-20(25-11-26-21)6-12(13)5-17(22)15-9-19(24-4)18(23-3)8-14(15)16/h6-9,16-17H,5,10-11H2,1-4H3/q+1/t16-,17-/m1/s1
InChIKeyOFBZWQTVLBOVRT-IAGOWNOFSA-N
XLogP3.25
TPSA36.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.43
LogP ≤ 53.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

Analyze (1R,12R)-15,16-dimethoxy-20,20-dimethyl-5,7-dioxa-20-azoniapentacyclo[10.6.2.02,10.04,8.013,18]icosa-2,4(8),9,13,15,17-hexaene with MolForge

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Related Compounds

(1S,11R)-14,15-dimethoxy-5,7-dioxa-19-azapentacyclo[9.7.2.02,10.04,8.012,17]icosa-2,4(8),9,12,14,16-hexaene
CID 10663818
(1S,12S)-14,15-dimethoxy-20,20-dimethyl-5,7-dioxa-20-azoniapentacyclo[10.7.1.02,10.04,8.013,18]icosa-2,4(8),9,13(18),14,16-hexaene
CID 11653279
(11R)-14-methoxy-19-methyl-5,7-dioxa-19-azapentacyclo[9.7.2.02,10.04,8.012,17]icosa-2,4(8),9,12,14,16-hexaen-15-ol
CID 102115627
14-methoxy-19-methyl-5,7-dioxa-19-azapentacyclo[9.7.2.02,10.04,8.012,17]icosa-2,4(8),9,12,14,16-hexaen-15-ol
CID 10426459
16,17-dimethoxy-2-methyl-6,8-dioxa-1-azapentacyclo[11.8.0.03,11.05,9.014,19]henicosa-3,5(9),10,14,16,18-hexaene
CID 71110289
(5R,6R,7S)-5-(3,4-dimethoxyphenyl)-6,7-dimethyl-5,6,7,8-tetrahydrobenzo[f][1,3]benzodioxole
CID 15559453
[(1S,12S)-15-methoxy-20-methyl-5,7-dioxa-20-azapentacyclo[10.7.1.02,10.04,8.013,18]icosa-2,4(8),9,13,15,17-hexaen-16-yl] acetate
CID 11122143
(1R,12R)-16-methoxy-20-methyl-5,7-dioxa-20-azapentacyclo[10.7.1.02,10.04,8.013,18]icosa-2,4(8),9,13,15,17-hexaen-15-ol
CID 3082467
(1S,12S)-16-methoxy-20-methyl-5,7-dioxa-20-azapentacyclo[10.7.1.02,10.04,8.013,18]icosa-2,4(8),9,13,15,17-hexaen-15-ol
CID 44575219
7-methyl-5-(3,4,5-trimethoxyphenyl)-5,6,8,9-tetrahydro-[1,3]dioxolo[4,5-h][3]benzazepine
CID 134844984
5,7,16,18-tetraoxa-23-azahexacyclo[10.10.1.02,10.04,8.013,21.015,19]tricosa-2,4(8),9,13,15(19),20-hexaene
CID 19034001
(5S,5aR,8aR)-5-(3,4,5-trimethoxyphenyl)-5,5a,6,8,8a,9-hexahydro-[2]benzothiolo[5,6-f][1,3]benzodioxole
CID 90672205

Frequently Asked Questions

What is the IUPAC name of (1R,12R)-15,16-dimethoxy-20,20-dimethyl-5,7-dioxa-20-azoniapentacyclo[10.6.2.02,10.04,8.013,18]icosa-2,4(8),9,13,15,17-hexaene?
The IUPAC name of (1R,12R)-15,16-dimethoxy-20,20-dimethyl-5,7-dioxa-20-azoniapentacyclo[10.6.2.02,10.04,8.013,18]icosa-2,4(8),9,13,15,17-hexaene (CID 162807653) is (1R,12R)-15,16-dimethoxy-20,20-dimethyl-5,7-dioxa-20-azoniapentacyclo[10.6.2.02,10.04,8.013,18]icosa-2,4(8),9,13,15,17-hexaene.
What is the SMILES notation for (1R,12R)-15,16-dimethoxy-20,20-dimethyl-5,7-dioxa-20-azoniapentacyclo[10.6.2.02,10.04,8.013,18]icosa-2,4(8),9,13,15,17-hexaene?
The canonical SMILES for (1R,12R)-15,16-dimethoxy-20,20-dimethyl-5,7-dioxa-20-azoniapentacyclo[10.6.2.02,10.04,8.013,18]icosa-2,4(8),9,13,15,17-hexaene is COc1cc2c(cc1OC)[C@H]1Cc3cc4c(cc3[C@H]2C[N+]1(C)C)OCO4.
What is the InChIKey of (1R,12R)-15,16-dimethoxy-20,20-dimethyl-5,7-dioxa-20-azoniapentacyclo[10.6.2.02,10.04,8.013,18]icosa-2,4(8),9,13,15,17-hexaene?
The InChIKey is OFBZWQTVLBOVRT-IAGOWNOFSA-N. The full InChI is InChI=1S/C21H24NO4/c1-22(2)10-16-13-7-21-20(25-11-26-21)6-12(13)5-17(22)15-9-19(24-4)18(23-3)8-14(15)16/h6-9,16-17H,5,10-11H2,1-4H3/q+1/t16-,17-/m1/s1.
What are the key properties of (1R,12R)-15,16-dimethoxy-20,20-dimethyl-5,7-dioxa-20-azoniapentacyclo[10.6.2.02,10.04,8.013,18]icosa-2,4(8),9,13,15,17-hexaene?
(1R,12R)-15,16-dimethoxy-20,20-dimethyl-5,7-dioxa-20-azoniapentacyclo[10.6.2.02,10.04,8.013,18]icosa-2,4(8),9,13,15,17-hexaene has a molecular weight of 354.43 g/mol, XLogP of 3.25, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,12R)-15,16-dimethoxy-20,20-dimethyl-5,7-dioxa-20-azoniapentacyclo[10.6.2.02,10.04,8.013,18]icosa-2,4(8),9,13,15,17-hexaene is sourced from PubChem (CID 162807653), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).