(3,17,18-trimethoxy-5,7-dioxa-13-azoniapentacyclo[11.8.0.02,10.04,8.015,20]henicosa-1(21),2,4(8),9,13,15,17,19-octaen-19-yl)methanol

C22H22NO6+ — CID 101285910

IUPAC(3,17,18-trimethoxy-5,7-dioxa-13-azoniapentacyclo[11.8.0.02,10.04,8.015,20]henicosa-1(21),2,4(8),9,13,15,17,19-octaen-19-yl)methanol
SMILESCOc1cc2c[n+]3c(cc2c(CO)c1OC)-c1c(cc2c(c1OC)OCO2)CC3
InChIInChI=1S/C22H22NO6/c1-25-17-7-13-9-23-5-4-12-6-18-21(29-11-28-18)22(27-3)19(12)16(23)8-14(13)15(10-24)20(17)26-2/h6-9,24H,4-5,10-11H2,1-3H3/q+1
InChIKeyYBDPGYNCDXZFOS-UHFFFAOYSA-N
MW396.42 g/mol
LogP2.60
Rot. Bonds4

About (3,17,18-trimethoxy-5,7-dioxa-13-azoniapentacyclo[11.8.0.02,10.04,8.015,20]henicosa-1(21),2,4(8),9,13,15,17,19-octaen-19-yl)methanol

(3,17,18-trimethoxy-5,7-dioxa-13-azoniapentacyclo[11.8.0.02,10.04,8.015,20]henicosa-1(21),2,4(8),9,13,15,17,19-octaen-19-yl)methanol (PubChem CID 101285910) has the molecular formula C22H22NO6+ and a molecular weight of 396.42 g/mol. Its IUPAC name is (3,17,18-trimethoxy-5,7-dioxa-13-azoniapentacyclo[11.8.0.02,10.04,8.015,20]henicosa-1(21),2,4(8),9,13,15,17,19-octaen-19-yl)methanol.

Molecular Properties

Compound Name(3,17,18-trimethoxy-5,7-dioxa-13-azoniapentacyclo[11.8.0.02,10.04,8.015,20]henicosa-1(21),2,4(8),9,13,15,17,19-octaen-19-yl)methanol
PubChem CID101285910
Molecular FormulaC22H22NO6+
Molecular Weight396.42 g/mol
Exact Mass396.14
IUPAC Name(3,17,18-trimethoxy-5,7-dioxa-13-azoniapentacyclo[11.8.0.02,10.04,8.015,20]henicosa-1(21),2,4(8),9,13,15,17,19-octaen-19-yl)methanol
SMILESCOc1cc2c[n+]3c(cc2c(CO)c1OC)-c1c(cc2c(c1OC)OCO2)CC3
InChIInChI=1S/C22H22NO6/c1-25-17-7-13-9-23-5-4-12-6-18-21(29-11-28-18)22(27-3)19(12)16(23)8-14(13)15(10-24)20(17)26-2/h6-9,24H,4-5,10-11H2,1-3H3/q+1
InChIKeyYBDPGYNCDXZFOS-UHFFFAOYSA-N
XLogP2.60
TPSA70.26 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.42
LogP ≤ 52.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Analyze (3,17,18-trimethoxy-5,7-dioxa-13-azoniapentacyclo[11.8.0.02,10.04,8.015,20]henicosa-1(21),2,4(8),9,13,15,17,19-octaen-19-yl)methanol with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3,17,18-trimethoxy-5,7-dioxa-13-azoniapentacyclo[11.8.0.02,10.04,8.015,20]henicosa-1(21),2,4(8),9,13,15,17,19-octaen-19-yl)methanol?
The IUPAC name of (3,17,18-trimethoxy-5,7-dioxa-13-azoniapentacyclo[11.8.0.02,10.04,8.015,20]henicosa-1(21),2,4(8),9,13,15,17,19-octaen-19-yl)methanol (CID 101285910) is (3,17,18-trimethoxy-5,7-dioxa-13-azoniapentacyclo[11.8.0.02,10.04,8.015,20]henicosa-1(21),2,4(8),9,13,15,17,19-octaen-19-yl)methanol.
What is the SMILES notation for (3,17,18-trimethoxy-5,7-dioxa-13-azoniapentacyclo[11.8.0.02,10.04,8.015,20]henicosa-1(21),2,4(8),9,13,15,17,19-octaen-19-yl)methanol?
The canonical SMILES for (3,17,18-trimethoxy-5,7-dioxa-13-azoniapentacyclo[11.8.0.02,10.04,8.015,20]henicosa-1(21),2,4(8),9,13,15,17,19-octaen-19-yl)methanol is COc1cc2c[n+]3c(cc2c(CO)c1OC)-c1c(cc2c(c1OC)OCO2)CC3.
What is the InChIKey of (3,17,18-trimethoxy-5,7-dioxa-13-azoniapentacyclo[11.8.0.02,10.04,8.015,20]henicosa-1(21),2,4(8),9,13,15,17,19-octaen-19-yl)methanol?
The InChIKey is YBDPGYNCDXZFOS-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22NO6/c1-25-17-7-13-9-23-5-4-12-6-18-21(29-11-28-18)22(27-3)19(12)16(23)8-14(13)15(10-24)20(17)26-2/h6-9,24H,4-5,10-11H2,1-3H3/q+1.
What are the key properties of (3,17,18-trimethoxy-5,7-dioxa-13-azoniapentacyclo[11.8.0.02,10.04,8.015,20]henicosa-1(21),2,4(8),9,13,15,17,19-octaen-19-yl)methanol?
(3,17,18-trimethoxy-5,7-dioxa-13-azoniapentacyclo[11.8.0.02,10.04,8.015,20]henicosa-1(21),2,4(8),9,13,15,17,19-octaen-19-yl)methanol has a molecular weight of 396.42 g/mol, XLogP of 2.60, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3,17,18-trimethoxy-5,7-dioxa-13-azoniapentacyclo[11.8.0.02,10.04,8.015,20]henicosa-1(21),2,4(8),9,13,15,17,19-octaen-19-yl)methanol is sourced from PubChem (CID 101285910), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).