(1R,2S,4S,5S,7Z,8R,9S)-7-ethylidene-1'-methoxy-5-methyl-5-oxidospiro[11-oxa-5-azoniatricyclo[6.3.1.04,9]dodecane-2,3'-indole]-2'-one

C21H26N2O4 — CID 164626494

IUPAC(1R,2S,4S,5S,7Z,8R,9S)-7-ethylidene-1'-methoxy-5-methyl-5-oxidospiro[11-oxa-5-azoniatricyclo[6.3.1.04,9]dodecane-2,3'-indole]-2'-one
SMILESC/C=C1\C[N@+](C)([O-])[C@H]2C[C@@]3(C(=O)N(OC)c4ccccc43)[C@H]3C[C@@H]1[C@@H]2CO3
InChIInChI=1S/C21H26N2O4/c1-4-13-11-23(2,25)18-10-21(19-9-14(13)15(18)12-27-19)16-7-5-6-8-17(16)22(26-3)20(21)24/h4-8,14-15,18-19H,9-12H2,1-3H3/b13-4+/t14-,15-,18-,19+,21-,23-/m0/s1
InChIKeyUIBRWIGMJWWIGU-JGCRRYOSSA-N
MW370.45 g/mol
LogP2.53
Rot. Bonds1

About (1R,2S,4S,5S,7Z,8R,9S)-7-ethylidene-1'-methoxy-5-methyl-5-oxidospiro[11-oxa-5-azoniatricyclo[6.3.1.04,9]dodecane-2,3'-indole]-2'-one

(1R,2S,4S,5S,7Z,8R,9S)-7-ethylidene-1'-methoxy-5-methyl-5-oxidospiro[11-oxa-5-azoniatricyclo[6.3.1.04,9]dodecane-2,3'-indole]-2'-one (PubChem CID 164626494) has the molecular formula C21H26N2O4 and a molecular weight of 370.45 g/mol. Its IUPAC name is (1R,2S,4S,5S,7Z,8R,9S)-7-ethylidene-1'-methoxy-5-methyl-5-oxidospiro[11-oxa-5-azoniatricyclo[6.3.1.04,9]dodecane-2,3'-indole]-2'-one.

Molecular Properties

Compound Name(1R,2S,4S,5S,7Z,8R,9S)-7-ethylidene-1'-methoxy-5-methyl-5-oxidospiro[11-oxa-5-azoniatricyclo[6.3.1.04,9]dodecane-2,3'-indole]-2'-one
PubChem CID164626494
Molecular FormulaC21H26N2O4
Molecular Weight370.45 g/mol
Exact Mass370.19
IUPAC Name(1R,2S,4S,5S,7Z,8R,9S)-7-ethylidene-1'-methoxy-5-methyl-5-oxidospiro[11-oxa-5-azoniatricyclo[6.3.1.04,9]dodecane-2,3'-indole]-2'-one
SMILESC/C=C1\C[N@+](C)([O-])[C@H]2C[C@@]3(C(=O)N(OC)c4ccccc43)[C@H]3C[C@@H]1[C@@H]2CO3
InChIInChI=1S/C21H26N2O4/c1-4-13-11-23(2,25)18-10-21(19-9-14(13)15(18)12-27-19)16-7-5-6-8-17(16)22(26-3)20(21)24/h4-8,14-15,18-19H,9-12H2,1-3H3/b13-4+/t14-,15-,18-,19+,21-,23-/m0/s1
InChIKeyUIBRWIGMJWWIGU-JGCRRYOSSA-N
XLogP2.53
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.45
LogP ≤ 52.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (1R,2S,4S,5S,7Z,8R,9S)-7-ethylidene-1'-methoxy-5-methyl-5-oxidospiro[11-oxa-5-azoniatricyclo[6.3.1.04,9]dodecane-2,3'-indole]-2'-one?
The IUPAC name of (1R,2S,4S,5S,7Z,8R,9S)-7-ethylidene-1'-methoxy-5-methyl-5-oxidospiro[11-oxa-5-azoniatricyclo[6.3.1.04,9]dodecane-2,3'-indole]-2'-one (CID 164626494) is (1R,2S,4S,5S,7Z,8R,9S)-7-ethylidene-1'-methoxy-5-methyl-5-oxidospiro[11-oxa-5-azoniatricyclo[6.3.1.04,9]dodecane-2,3'-indole]-2'-one.
What is the SMILES notation for (1R,2S,4S,5S,7Z,8R,9S)-7-ethylidene-1'-methoxy-5-methyl-5-oxidospiro[11-oxa-5-azoniatricyclo[6.3.1.04,9]dodecane-2,3'-indole]-2'-one?
The canonical SMILES for (1R,2S,4S,5S,7Z,8R,9S)-7-ethylidene-1'-methoxy-5-methyl-5-oxidospiro[11-oxa-5-azoniatricyclo[6.3.1.04,9]dodecane-2,3'-indole]-2'-one is C/C=C1\C[N@+](C)([O-])[C@H]2C[C@@]3(C(=O)N(OC)c4ccccc43)[C@H]3C[C@@H]1[C@@H]2CO3.
What is the InChIKey of (1R,2S,4S,5S,7Z,8R,9S)-7-ethylidene-1'-methoxy-5-methyl-5-oxidospiro[11-oxa-5-azoniatricyclo[6.3.1.04,9]dodecane-2,3'-indole]-2'-one?
The InChIKey is UIBRWIGMJWWIGU-JGCRRYOSSA-N. The full InChI is InChI=1S/C21H26N2O4/c1-4-13-11-23(2,25)18-10-21(19-9-14(13)15(18)12-27-19)16-7-5-6-8-17(16)22(26-3)20(21)24/h4-8,14-15,18-19H,9-12H2,1-3H3/b13-4+/t14-,15-,18-,19+,21-,23-/m0/s1.
What are the key properties of (1R,2S,4S,5S,7Z,8R,9S)-7-ethylidene-1'-methoxy-5-methyl-5-oxidospiro[11-oxa-5-azoniatricyclo[6.3.1.04,9]dodecane-2,3'-indole]-2'-one?
(1R,2S,4S,5S,7Z,8R,9S)-7-ethylidene-1'-methoxy-5-methyl-5-oxidospiro[11-oxa-5-azoniatricyclo[6.3.1.04,9]dodecane-2,3'-indole]-2'-one has a molecular weight of 370.45 g/mol, XLogP of 2.53, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2S,4S,5S,7Z,8R,9S)-7-ethylidene-1'-methoxy-5-methyl-5-oxidospiro[11-oxa-5-azoniatricyclo[6.3.1.04,9]dodecane-2,3'-indole]-2'-one is sourced from PubChem (CID 164626494), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).