(18S)-12-methoxy-17,17-dimethyl-4,6,10-trioxa-17-azoniahexacyclo[16.3.1.03,7.08,21.011,20.014,19]docosa-1,3(7),8(21),11,13,19-hexaene

C21H22NO4+ — CID 5321916

IUPAC(18S)-12-methoxy-17,17-dimethyl-4,6,10-trioxa-17-azoniahexacyclo[16.3.1.03,7.08,21.011,20.014,19]docosa-1,3(7),8(21),11,13,19-hexaene
SMILESCOc1cc2c3c4c1OCc1c5c(cc(c1-4)C[C@@H]3[N+](C)(C)CC2)OCO5
InChIInChI=1S/C21H22NO4/c1-22(2)5-4-11-7-15(23-3)21-19-17-12(6-14(22)18(11)19)8-16-20(26-10-25-16)13(17)9-24-21/h7-8,14H,4-6,9-10H2,1-3H3/q+1/t14-/m0/s1
InChIKeyCIRTUANNSSIDGZ-AWEZNQCLSA-N
MW352.41 g/mol
LogP3.21
Rot. Bonds1

About (18S)-12-methoxy-17,17-dimethyl-4,6,10-trioxa-17-azoniahexacyclo[16.3.1.03,7.08,21.011,20.014,19]docosa-1,3(7),8(21),11,13,19-hexaene

(18S)-12-methoxy-17,17-dimethyl-4,6,10-trioxa-17-azoniahexacyclo[16.3.1.03,7.08,21.011,20.014,19]docosa-1,3(7),8(21),11,13,19-hexaene (PubChem CID 5321916) has the molecular formula C21H22NO4+ and a molecular weight of 352.41 g/mol. Its IUPAC name is (18S)-12-methoxy-17,17-dimethyl-4,6,10-trioxa-17-azoniahexacyclo[16.3.1.03,7.08,21.011,20.014,19]docosa-1,3(7),8(21),11,13,19-hexaene.

Molecular Properties

Compound Name(18S)-12-methoxy-17,17-dimethyl-4,6,10-trioxa-17-azoniahexacyclo[16.3.1.03,7.08,21.011,20.014,19]docosa-1,3(7),8(21),11,13,19-hexaene
PubChem CID5321916
Molecular FormulaC21H22NO4+
Molecular Weight352.41 g/mol
Exact Mass352.15
IUPAC Name(18S)-12-methoxy-17,17-dimethyl-4,6,10-trioxa-17-azoniahexacyclo[16.3.1.03,7.08,21.011,20.014,19]docosa-1,3(7),8(21),11,13,19-hexaene
SMILESCOc1cc2c3c4c1OCc1c5c(cc(c1-4)C[C@@H]3[N+](C)(C)CC2)OCO5
InChIInChI=1S/C21H22NO4/c1-22(2)5-4-11-7-15(23-3)21-19-17-12(6-14(22)18(11)19)8-16-20(26-10-25-16)13(17)9-24-21/h7-8,14H,4-6,9-10H2,1-3H3/q+1/t14-/m0/s1
InChIKeyCIRTUANNSSIDGZ-AWEZNQCLSA-N
XLogP3.21
TPSA36.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.41
LogP ≤ 53.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (18S)-12-methoxy-17,17-dimethyl-4,6,10-trioxa-17-azoniahexacyclo[16.3.1.03,7.08,21.011,20.014,19]docosa-1,3(7),8(21),11,13,19-hexaene with MolForge

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Related Compounds

(3S)-6,7-dimethoxy-3-[(5R)-4-methoxy-6,6-dimethyl-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-6-ium-5-yl]-3H-2-benzofuran-1-one iodide
CID 11364936
(6aS)-2,10-dimethoxy-6,6-dimethyl-5,6,6a,7-tetrahydro-4H-dibenzo[de,g]quinolin-6-ium-1,11-diol chloride
CID 23149
(1R,13S)-5,27-dimethoxy-14,14,32,32-tetramethyl-7,20,22,25-tetraoxa-14,32-diazoniaoctacyclo[24.6.2.28,11.12,6.113,17.019,23.029,33.024,35]octatriaconta-2(38),3,5,8,10,17,19(23),24(35),26,28,33,36-dodecaene dichloride
CID 158830074
(6aR)-1,2-dimethoxy-6,6-dimethyl-5,6,6a,7-tetrahydro-4H-dibenzo[de,g]quinolin-6-ium-10,11-diol
CID 163190058
(6aS)-2,11-dimethoxy-6,6-dimethyl-5,6,6a,7-tetrahydro-4H-dibenzo[de,g]quinolin-6-ium-1-ol iodide
CID 15694680
[(9S,10R)-9-(hydroxymethyl)-3,4,5,19-tetramethoxy-15,17-dioxatetracyclo[10.7.0.02,7.014,18]nonadeca-1(19),2,4,6,12,14(18)-hexaen-10-yl]methanol
CID 10972085
(9R,10S)-3,4,5-trimethoxy-9,10-dimethyl-15,17-dioxatetracyclo[10.7.0.02,7.014,18]nonadeca-1(19),2,4,6,12,14(18)-hexaen-19-ol
CID 16728078
(9S,10R)-3,4,5-trimethoxy-9,10-dimethyl-15,17-dioxatetracyclo[10.7.0.02,7.014,18]nonadeca-1(19),2,4,6,12,14(18)-hexaen-19-ol
CID 14992068
[(5S)-4-methoxy-6,6-dimethyl-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-6-ium-5-yl]urea
CID 906832
5-(1,3-benzodioxol-5-ylmethyl)-4-methoxy-6,6-dimethyl-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-6-ium iodide
CID 163332549
(12R)-16,17-dimethoxy-11-methyl-3,5-dioxa-11-azoniapentacyclo[10.7.1.02,6.08,20.014,19]icosa-1(20),2(6),7,14,16,18-hexaene
CID 86308182
(9S,10R)-4,5,19-trimethoxy-9,10-dimethyl-15,17-dioxatetracyclo[10.7.0.02,7.014,18]nonadeca-1(19),2,4,6,12,14(18)-hexaene
CID 102424837

Frequently Asked Questions

What is the IUPAC name of (18S)-12-methoxy-17,17-dimethyl-4,6,10-trioxa-17-azoniahexacyclo[16.3.1.03,7.08,21.011,20.014,19]docosa-1,3(7),8(21),11,13,19-hexaene?
The IUPAC name of (18S)-12-methoxy-17,17-dimethyl-4,6,10-trioxa-17-azoniahexacyclo[16.3.1.03,7.08,21.011,20.014,19]docosa-1,3(7),8(21),11,13,19-hexaene (CID 5321916) is (18S)-12-methoxy-17,17-dimethyl-4,6,10-trioxa-17-azoniahexacyclo[16.3.1.03,7.08,21.011,20.014,19]docosa-1,3(7),8(21),11,13,19-hexaene.
What is the SMILES notation for (18S)-12-methoxy-17,17-dimethyl-4,6,10-trioxa-17-azoniahexacyclo[16.3.1.03,7.08,21.011,20.014,19]docosa-1,3(7),8(21),11,13,19-hexaene?
The canonical SMILES for (18S)-12-methoxy-17,17-dimethyl-4,6,10-trioxa-17-azoniahexacyclo[16.3.1.03,7.08,21.011,20.014,19]docosa-1,3(7),8(21),11,13,19-hexaene is COc1cc2c3c4c1OCc1c5c(cc(c1-4)C[C@@H]3[N+](C)(C)CC2)OCO5.
What is the InChIKey of (18S)-12-methoxy-17,17-dimethyl-4,6,10-trioxa-17-azoniahexacyclo[16.3.1.03,7.08,21.011,20.014,19]docosa-1,3(7),8(21),11,13,19-hexaene?
The InChIKey is CIRTUANNSSIDGZ-AWEZNQCLSA-N. The full InChI is InChI=1S/C21H22NO4/c1-22(2)5-4-11-7-15(23-3)21-19-17-12(6-14(22)18(11)19)8-16-20(26-10-25-16)13(17)9-24-21/h7-8,14H,4-6,9-10H2,1-3H3/q+1/t14-/m0/s1.
What are the key properties of (18S)-12-methoxy-17,17-dimethyl-4,6,10-trioxa-17-azoniahexacyclo[16.3.1.03,7.08,21.011,20.014,19]docosa-1,3(7),8(21),11,13,19-hexaene?
(18S)-12-methoxy-17,17-dimethyl-4,6,10-trioxa-17-azoniahexacyclo[16.3.1.03,7.08,21.011,20.014,19]docosa-1,3(7),8(21),11,13,19-hexaene has a molecular weight of 352.41 g/mol, XLogP of 3.21, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (18S)-12-methoxy-17,17-dimethyl-4,6,10-trioxa-17-azoniahexacyclo[16.3.1.03,7.08,21.011,20.014,19]docosa-1,3(7),8(21),11,13,19-hexaene is sourced from PubChem (CID 5321916), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).