(12R)-5,13-dimethyl-4-oxa-13-azapentacyclo[10.7.1.02,10.03,7.016,20]icosa-1(19),2(10),3(7),8,16(20),17-hexaen-18-ol

C20H21NO2 — CID 46231118

IUPAC(12R)-5,13-dimethyl-4-oxa-13-azapentacyclo[10.7.1.02,10.03,7.016,20]icosa-1(19),2(10),3(7),8,16(20),17-hexaen-18-ol
SMILESCC1Cc2ccc3c(c2O1)-c1cc(O)cc2c1[C@@H](C3)N(C)CC2
InChIInChI=1S/C20H21NO2/c1-11-7-14-4-3-12-9-17-18-13(5-6-21(17)2)8-15(22)10-16(18)19(12)20(14)23-11/h3-4,8,10-11,17,22H,5-7,9H2,1-2H3/t11?,17-/m1/s1
InChIKeyABIBRCKITSKLRK-DFDFJRDNSA-N
MW307.39 g/mol
LogP3.47
Rot. Bonds

About (12R)-5,13-dimethyl-4-oxa-13-azapentacyclo[10.7.1.02,10.03,7.016,20]icosa-1(19),2(10),3(7),8,16(20),17-hexaen-18-ol

(12R)-5,13-dimethyl-4-oxa-13-azapentacyclo[10.7.1.02,10.03,7.016,20]icosa-1(19),2(10),3(7),8,16(20),17-hexaen-18-ol (PubChem CID 46231118) has the molecular formula C20H21NO2 and a molecular weight of 307.39 g/mol. Its IUPAC name is (12R)-5,13-dimethyl-4-oxa-13-azapentacyclo[10.7.1.02,10.03,7.016,20]icosa-1(19),2(10),3(7),8,16(20),17-hexaen-18-ol.

Molecular Properties

Compound Name(12R)-5,13-dimethyl-4-oxa-13-azapentacyclo[10.7.1.02,10.03,7.016,20]icosa-1(19),2(10),3(7),8,16(20),17-hexaen-18-ol
PubChem CID46231118
Molecular FormulaC20H21NO2
Molecular Weight307.39 g/mol
Exact Mass307.16
IUPAC Name(12R)-5,13-dimethyl-4-oxa-13-azapentacyclo[10.7.1.02,10.03,7.016,20]icosa-1(19),2(10),3(7),8,16(20),17-hexaen-18-ol
SMILESCC1Cc2ccc3c(c2O1)-c1cc(O)cc2c1[C@@H](C3)N(C)CC2
InChIInChI=1S/C20H21NO2/c1-11-7-14-4-3-12-9-17-18-13(5-6-21(17)2)8-15(22)10-16(18)19(12)20(14)23-11/h3-4,8,10-11,17,22H,5-7,9H2,1-2H3/t11?,17-/m1/s1
InChIKeyABIBRCKITSKLRK-DFDFJRDNSA-N
XLogP3.47
TPSA32.70 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.39
LogP ≤ 53.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze (12R)-5,13-dimethyl-4-oxa-13-azapentacyclo[10.7.1.02,10.03,7.016,20]icosa-1(19),2(10),3(7),8,16(20),17-hexaen-18-ol with MolForge

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Frequently Asked Questions

What is the IUPAC name of (12R)-5,13-dimethyl-4-oxa-13-azapentacyclo[10.7.1.02,10.03,7.016,20]icosa-1(19),2(10),3(7),8,16(20),17-hexaen-18-ol?
The IUPAC name of (12R)-5,13-dimethyl-4-oxa-13-azapentacyclo[10.7.1.02,10.03,7.016,20]icosa-1(19),2(10),3(7),8,16(20),17-hexaen-18-ol (CID 46231118) is (12R)-5,13-dimethyl-4-oxa-13-azapentacyclo[10.7.1.02,10.03,7.016,20]icosa-1(19),2(10),3(7),8,16(20),17-hexaen-18-ol.
What is the SMILES notation for (12R)-5,13-dimethyl-4-oxa-13-azapentacyclo[10.7.1.02,10.03,7.016,20]icosa-1(19),2(10),3(7),8,16(20),17-hexaen-18-ol?
The canonical SMILES for (12R)-5,13-dimethyl-4-oxa-13-azapentacyclo[10.7.1.02,10.03,7.016,20]icosa-1(19),2(10),3(7),8,16(20),17-hexaen-18-ol is CC1Cc2ccc3c(c2O1)-c1cc(O)cc2c1[C@@H](C3)N(C)CC2.
What is the InChIKey of (12R)-5,13-dimethyl-4-oxa-13-azapentacyclo[10.7.1.02,10.03,7.016,20]icosa-1(19),2(10),3(7),8,16(20),17-hexaen-18-ol?
The InChIKey is ABIBRCKITSKLRK-DFDFJRDNSA-N. The full InChI is InChI=1S/C20H21NO2/c1-11-7-14-4-3-12-9-17-18-13(5-6-21(17)2)8-15(22)10-16(18)19(12)20(14)23-11/h3-4,8,10-11,17,22H,5-7,9H2,1-2H3/t11?,17-/m1/s1.
What are the key properties of (12R)-5,13-dimethyl-4-oxa-13-azapentacyclo[10.7.1.02,10.03,7.016,20]icosa-1(19),2(10),3(7),8,16(20),17-hexaen-18-ol?
(12R)-5,13-dimethyl-4-oxa-13-azapentacyclo[10.7.1.02,10.03,7.016,20]icosa-1(19),2(10),3(7),8,16(20),17-hexaen-18-ol has a molecular weight of 307.39 g/mol, XLogP of 3.47, 0 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (12R)-5,13-dimethyl-4-oxa-13-azapentacyclo[10.7.1.02,10.03,7.016,20]icosa-1(19),2(10),3(7),8,16(20),17-hexaen-18-ol is sourced from PubChem (CID 46231118), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).