(12R)-17-methoxy-11-methyl-3,5-dioxa-11-azoniapentacyclo[10.7.1.02,6.08,20.014,19]icosa-1(20),2(6),7,14(19),15,17-hexaene

C19H20NO3+ — CID 6947022

IUPAC(12R)-17-methoxy-11-methyl-3,5-dioxa-11-azoniapentacyclo[10.7.1.02,6.08,20.014,19]icosa-1(20),2(6),7,14(19),15,17-hexaene
SMILESCOc1ccc2c(c1)-c1c3c(cc4c1[C@@H](C2)[NH+](C)CC4)OCO3
InChIInChI=1S/C19H19NO3/c1-20-6-5-12-8-16-19(23-10-22-16)18-14-9-13(21-2)4-3-11(14)7-15(20)17(12)18/h3-4,8-9,15H,5-7,10H2,1-2H3/p+1/t15-/m1/s1
InChIKeyCXHXSNCRZOIVQW-OAHLLOKOSA-O
MW310.37 g/mol
LogP1.76
Rot. Bonds1

About (12R)-17-methoxy-11-methyl-3,5-dioxa-11-azoniapentacyclo[10.7.1.02,6.08,20.014,19]icosa-1(20),2(6),7,14(19),15,17-hexaene

(12R)-17-methoxy-11-methyl-3,5-dioxa-11-azoniapentacyclo[10.7.1.02,6.08,20.014,19]icosa-1(20),2(6),7,14(19),15,17-hexaene (PubChem CID 6947022) has the molecular formula C19H20NO3+ and a molecular weight of 310.37 g/mol. Its IUPAC name is (12R)-17-methoxy-11-methyl-3,5-dioxa-11-azoniapentacyclo[10.7.1.02,6.08,20.014,19]icosa-1(20),2(6),7,14(19),15,17-hexaene.

Molecular Properties

Compound Name(12R)-17-methoxy-11-methyl-3,5-dioxa-11-azoniapentacyclo[10.7.1.02,6.08,20.014,19]icosa-1(20),2(6),7,14(19),15,17-hexaene
PubChem CID6947022
Molecular FormulaC19H20NO3+
Molecular Weight310.37 g/mol
Exact Mass310.14
IUPAC Name(12R)-17-methoxy-11-methyl-3,5-dioxa-11-azoniapentacyclo[10.7.1.02,6.08,20.014,19]icosa-1(20),2(6),7,14(19),15,17-hexaene
SMILESCOc1ccc2c(c1)-c1c3c(cc4c1[C@@H](C2)[NH+](C)CC4)OCO3
InChIInChI=1S/C19H19NO3/c1-20-6-5-12-8-16-19(23-10-22-16)18-14-9-13(21-2)4-3-11(14)7-15(20)17(12)18/h3-4,8-9,15H,5-7,10H2,1-2H3/p+1/t15-/m1/s1
InChIKeyCXHXSNCRZOIVQW-OAHLLOKOSA-O
XLogP1.76
TPSA32.13 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.37
LogP ≤ 51.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze (12R)-17-methoxy-11-methyl-3,5-dioxa-11-azoniapentacyclo[10.7.1.02,6.08,20.014,19]icosa-1(20),2(6),7,14(19),15,17-hexaene with MolForge

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Related Compounds

(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
16-methoxy-3,5-dioxa-11-azapentacyclo[10.7.1.02,6.08,20.014,19]icosa-1(20),2(6),7,14(19),15,17-hexaene-11-carboxamide
CID 78117500
(NZ)-N-[1-[(5R)-4-methoxy-6-methyl-5,6,7,8-tetrahydro-[1,3]dioxolo[4,5-g]isoquinolin-6-ium-5-yl]-3-(3-methoxyphenyl)propan-2-ylidene]hydroxylamine
CID 7078036
(1S)-1-(2,5-dimethoxyphenyl)-2-[(5R)-4-methoxy-6-methyl-5,6,7,8-tetrahydro-[1,3]dioxolo[4,5-g]isoquinolin-6-ium-5-yl]ethanol
CID 7079003
(1S)-1-(2,4-dimethoxyphenyl)-2-[(5S)-4-methoxy-6-methyl-5,6,7,8-tetrahydro-[1,3]dioxolo[4,5-g]isoquinolin-6-ium-5-yl]ethanol
CID 7079054
1,2,9,10-tetramethoxy-6-methyl-5,6,6a,7-tetrahydro-4H-dibenzo[de,g]quinolin-6-ium
CID 3578566
1-[(5R)-4-methoxy-6-methyl-5,6,7,8-tetrahydro-[1,3]dioxolo[4,5-g]isoquinolin-6-ium-5-yl]-3-(3-methoxyphenyl)urea
CID 7079074
1,10-dimethoxy-6-methyl-5,6,6a,7-tetrahydro-4H-dibenzo[de,g]quinolin-6-ium-2,9-diol
CID 4621313
(6aS)-1,10-dimethoxy-6-methyl-5,6,6a,7-tetrahydro-4H-dibenzo[de,g]quinolin-6-ium-2,9-diol
CID 6928511
methyl (12S)-3,5-dioxa-11-azapentacyclo[10.7.1.02,6.08,20.014,19]icosa-1(20),2(6),7,14,16,18-hexaene-11-carboxylate
CID 163014465
(3S)-4,5-dimethoxy-3-[(5R)-4-methoxy-6-methyl-5,6,7,8-tetrahydro-[1,3]dioxolo[4,5-g]isoquinolin-6-ium-5-yl]-3H-2-benzofuran-1-one
CID 7107312
N-(2,5-dimethoxyphenyl)-4-methoxy-6-methyl-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-5-amine
CID 4836411

Frequently Asked Questions

What is the IUPAC name of (12R)-17-methoxy-11-methyl-3,5-dioxa-11-azoniapentacyclo[10.7.1.02,6.08,20.014,19]icosa-1(20),2(6),7,14(19),15,17-hexaene?
The IUPAC name of (12R)-17-methoxy-11-methyl-3,5-dioxa-11-azoniapentacyclo[10.7.1.02,6.08,20.014,19]icosa-1(20),2(6),7,14(19),15,17-hexaene (CID 6947022) is (12R)-17-methoxy-11-methyl-3,5-dioxa-11-azoniapentacyclo[10.7.1.02,6.08,20.014,19]icosa-1(20),2(6),7,14(19),15,17-hexaene.
What is the SMILES notation for (12R)-17-methoxy-11-methyl-3,5-dioxa-11-azoniapentacyclo[10.7.1.02,6.08,20.014,19]icosa-1(20),2(6),7,14(19),15,17-hexaene?
The canonical SMILES for (12R)-17-methoxy-11-methyl-3,5-dioxa-11-azoniapentacyclo[10.7.1.02,6.08,20.014,19]icosa-1(20),2(6),7,14(19),15,17-hexaene is COc1ccc2c(c1)-c1c3c(cc4c1[C@@H](C2)[NH+](C)CC4)OCO3.
What is the InChIKey of (12R)-17-methoxy-11-methyl-3,5-dioxa-11-azoniapentacyclo[10.7.1.02,6.08,20.014,19]icosa-1(20),2(6),7,14(19),15,17-hexaene?
The InChIKey is CXHXSNCRZOIVQW-OAHLLOKOSA-O. The full InChI is InChI=1S/C19H19NO3/c1-20-6-5-12-8-16-19(23-10-22-16)18-14-9-13(21-2)4-3-11(14)7-15(20)17(12)18/h3-4,8-9,15H,5-7,10H2,1-2H3/p+1/t15-/m1/s1.
What are the key properties of (12R)-17-methoxy-11-methyl-3,5-dioxa-11-azoniapentacyclo[10.7.1.02,6.08,20.014,19]icosa-1(20),2(6),7,14(19),15,17-hexaene?
(12R)-17-methoxy-11-methyl-3,5-dioxa-11-azoniapentacyclo[10.7.1.02,6.08,20.014,19]icosa-1(20),2(6),7,14(19),15,17-hexaene has a molecular weight of 310.37 g/mol, XLogP of 1.76, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (12R)-17-methoxy-11-methyl-3,5-dioxa-11-azoniapentacyclo[10.7.1.02,6.08,20.014,19]icosa-1(20),2(6),7,14(19),15,17-hexaene is sourced from PubChem (CID 6947022), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).