1-[(4R)-6'-hydroxyimino-10,11-dimethoxyspiro[5-azatricyclo[6.3.1.04,12]dodeca-1(12),8,10-triene-2,3'-cyclohexa-1,4-diene]-5-yl]ethanone

C20H22N2O4 — CID 1205994

IUPAC1-[(4R)-6'-hydroxyimino-10,11-dimethoxyspiro[5-azatricyclo[6.3.1.04,12]dodeca-1(12),8,10-triene-2,3'-cyclohexa-1,4-diene]-5-yl]ethanone
SMILESCOc1cc2c3c(c1OC)C1(C=CC(=NO)C=C1)C[C@H]3N(C(C)=O)CC2
InChIInChI=1S/C20H22N2O4/c1-12(23)22-9-6-13-10-16(25-2)19(26-3)18-17(13)15(22)11-20(18)7-4-14(21-24)5-8-20/h4-5,7-8,10,15,24H,6,9,11H2,1-3H3/b21-14-/t15-,20?/m1/s1
InChIKeyLJMCAUZYTAXYGT-VSKLNWQUSA-N
MW354.41 g/mol
LogP2.75
Rot. Bonds2

About 1-[(4R)-6'-hydroxyimino-10,11-dimethoxyspiro[5-azatricyclo[6.3.1.04,12]dodeca-1(12),8,10-triene-2,3'-cyclohexa-1,4-diene]-5-yl]ethanone

1-[(4R)-6'-hydroxyimino-10,11-dimethoxyspiro[5-azatricyclo[6.3.1.04,12]dodeca-1(12),8,10-triene-2,3'-cyclohexa-1,4-diene]-5-yl]ethanone (PubChem CID 1205994) has the molecular formula C20H22N2O4 and a molecular weight of 354.41 g/mol. Its IUPAC name is 1-[(4R)-6'-hydroxyimino-10,11-dimethoxyspiro[5-azatricyclo[6.3.1.04,12]dodeca-1(12),8,10-triene-2,3'-cyclohexa-1,4-diene]-5-yl]ethanone.

Molecular Properties

Compound Name1-[(4R)-6'-hydroxyimino-10,11-dimethoxyspiro[5-azatricyclo[6.3.1.04,12]dodeca-1(12),8,10-triene-2,3'-cyclohexa-1,4-diene]-5-yl]ethanone
PubChem CID1205994
Molecular FormulaC20H22N2O4
Molecular Weight354.41 g/mol
Exact Mass354.16
IUPAC Name1-[(4R)-6'-hydroxyimino-10,11-dimethoxyspiro[5-azatricyclo[6.3.1.04,12]dodeca-1(12),8,10-triene-2,3'-cyclohexa-1,4-diene]-5-yl]ethanone
SMILESCOc1cc2c3c(c1OC)C1(C=CC(=NO)C=C1)C[C@H]3N(C(C)=O)CC2
InChIInChI=1S/C20H22N2O4/c1-12(23)22-9-6-13-10-16(25-2)19(26-3)18-17(13)15(22)11-20(18)7-4-14(21-24)5-8-20/h4-5,7-8,10,15,24H,6,9,11H2,1-3H3/b21-14-/t15-,20?/m1/s1
InChIKeyLJMCAUZYTAXYGT-VSKLNWQUSA-N
XLogP2.75
TPSA71.36 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.41
LogP ≤ 52.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'oxime_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[(4R)-6'-hydroxyimino-10,11-dimethoxyspiro[5-azatricyclo[6.3.1.04,12]dodeca-1(12),8,10-triene-2,3'-cyclohexa-1,4-diene]-5-yl]ethanone?
The IUPAC name of 1-[(4R)-6'-hydroxyimino-10,11-dimethoxyspiro[5-azatricyclo[6.3.1.04,12]dodeca-1(12),8,10-triene-2,3'-cyclohexa-1,4-diene]-5-yl]ethanone (CID 1205994) is 1-[(4R)-6'-hydroxyimino-10,11-dimethoxyspiro[5-azatricyclo[6.3.1.04,12]dodeca-1(12),8,10-triene-2,3'-cyclohexa-1,4-diene]-5-yl]ethanone.
What is the SMILES notation for 1-[(4R)-6'-hydroxyimino-10,11-dimethoxyspiro[5-azatricyclo[6.3.1.04,12]dodeca-1(12),8,10-triene-2,3'-cyclohexa-1,4-diene]-5-yl]ethanone?
The canonical SMILES for 1-[(4R)-6'-hydroxyimino-10,11-dimethoxyspiro[5-azatricyclo[6.3.1.04,12]dodeca-1(12),8,10-triene-2,3'-cyclohexa-1,4-diene]-5-yl]ethanone is COc1cc2c3c(c1OC)C1(C=CC(=NO)C=C1)C[C@H]3N(C(C)=O)CC2.
What is the InChIKey of 1-[(4R)-6'-hydroxyimino-10,11-dimethoxyspiro[5-azatricyclo[6.3.1.04,12]dodeca-1(12),8,10-triene-2,3'-cyclohexa-1,4-diene]-5-yl]ethanone?
The InChIKey is LJMCAUZYTAXYGT-VSKLNWQUSA-N. The full InChI is InChI=1S/C20H22N2O4/c1-12(23)22-9-6-13-10-16(25-2)19(26-3)18-17(13)15(22)11-20(18)7-4-14(21-24)5-8-20/h4-5,7-8,10,15,24H,6,9,11H2,1-3H3/b21-14-/t15-,20?/m1/s1.
What are the key properties of 1-[(4R)-6'-hydroxyimino-10,11-dimethoxyspiro[5-azatricyclo[6.3.1.04,12]dodeca-1(12),8,10-triene-2,3'-cyclohexa-1,4-diene]-5-yl]ethanone?
1-[(4R)-6'-hydroxyimino-10,11-dimethoxyspiro[5-azatricyclo[6.3.1.04,12]dodeca-1(12),8,10-triene-2,3'-cyclohexa-1,4-diene]-5-yl]ethanone has a molecular weight of 354.41 g/mol, XLogP of 2.75, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4R)-6'-hydroxyimino-10,11-dimethoxyspiro[5-azatricyclo[6.3.1.04,12]dodeca-1(12),8,10-triene-2,3'-cyclohexa-1,4-diene]-5-yl]ethanone is sourced from PubChem (CID 1205994), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).