(1S,2S,6R,7R,11S)-11-(2,2-diphenylhydrazinyl)-4,4-dimethyl-3,5,9,12-tetraoxatricyclo[5.4.1.02,6]dodecan-10-one

C22H24N2O5 — CID 102069324

IUPAC(1S,2S,6R,7R,11S)-11-(2,2-diphenylhydrazinyl)-4,4-dimethyl-3,5,9,12-tetraoxatricyclo[5.4.1.02,6]dodecan-10-one
SMILESCC1(C)O[C@H]2[C@H]3O[C@H](COC(=O)[C@H]3NN(c3ccccc3)c3ccccc3)[C@H]2O1
InChIInChI=1S/C22H24N2O5/c1-22(2)28-18-16-13-26-21(25)17(19(27-16)20(18)29-22)23-24(14-9-5-3-6-10-14)15-11-7-4-8-12-15/h3-12,16-20,23H,13H2,1-2H3/t16-,17+,18-,19+,20-/m1/s1
InChIKeyCPENQIIMTMMTLS-UJMXGEILSA-N
MW396.44 g/mol
LogP2.54
Rot. Bonds4

About (1S,2S,6R,7R,11S)-11-(2,2-diphenylhydrazinyl)-4,4-dimethyl-3,5,9,12-tetraoxatricyclo[5.4.1.02,6]dodecan-10-one

(1S,2S,6R,7R,11S)-11-(2,2-diphenylhydrazinyl)-4,4-dimethyl-3,5,9,12-tetraoxatricyclo[5.4.1.02,6]dodecan-10-one (PubChem CID 102069324) has the molecular formula C22H24N2O5 and a molecular weight of 396.44 g/mol. Its IUPAC name is (1S,2S,6R,7R,11S)-11-(2,2-diphenylhydrazinyl)-4,4-dimethyl-3,5,9,12-tetraoxatricyclo[5.4.1.02,6]dodecan-10-one.

Molecular Properties

Compound Name(1S,2S,6R,7R,11S)-11-(2,2-diphenylhydrazinyl)-4,4-dimethyl-3,5,9,12-tetraoxatricyclo[5.4.1.02,6]dodecan-10-one
PubChem CID102069324
Molecular FormulaC22H24N2O5
Molecular Weight396.44 g/mol
Exact Mass396.17
IUPAC Name(1S,2S,6R,7R,11S)-11-(2,2-diphenylhydrazinyl)-4,4-dimethyl-3,5,9,12-tetraoxatricyclo[5.4.1.02,6]dodecan-10-one
SMILESCC1(C)O[C@H]2[C@H]3O[C@H](COC(=O)[C@H]3NN(c3ccccc3)c3ccccc3)[C@H]2O1
InChIInChI=1S/C22H24N2O5/c1-22(2)28-18-16-13-26-21(25)17(19(27-16)20(18)29-22)23-24(14-9-5-3-6-10-14)15-11-7-4-8-12-15/h3-12,16-20,23H,13H2,1-2H3/t16-,17+,18-,19+,20-/m1/s1
InChIKeyCPENQIIMTMMTLS-UJMXGEILSA-N
XLogP2.54
TPSA69.26 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.44
LogP ≤ 52.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (1S,2S,6R,7R,11S)-11-(2,2-diphenylhydrazinyl)-4,4-dimethyl-3,5,9,12-tetraoxatricyclo[5.4.1.02,6]dodecan-10-one?
The IUPAC name of (1S,2S,6R,7R,11S)-11-(2,2-diphenylhydrazinyl)-4,4-dimethyl-3,5,9,12-tetraoxatricyclo[5.4.1.02,6]dodecan-10-one (CID 102069324) is (1S,2S,6R,7R,11S)-11-(2,2-diphenylhydrazinyl)-4,4-dimethyl-3,5,9,12-tetraoxatricyclo[5.4.1.02,6]dodecan-10-one.
What is the SMILES notation for (1S,2S,6R,7R,11S)-11-(2,2-diphenylhydrazinyl)-4,4-dimethyl-3,5,9,12-tetraoxatricyclo[5.4.1.02,6]dodecan-10-one?
The canonical SMILES for (1S,2S,6R,7R,11S)-11-(2,2-diphenylhydrazinyl)-4,4-dimethyl-3,5,9,12-tetraoxatricyclo[5.4.1.02,6]dodecan-10-one is CC1(C)O[C@H]2[C@H]3O[C@H](COC(=O)[C@H]3NN(c3ccccc3)c3ccccc3)[C@H]2O1.
What is the InChIKey of (1S,2S,6R,7R,11S)-11-(2,2-diphenylhydrazinyl)-4,4-dimethyl-3,5,9,12-tetraoxatricyclo[5.4.1.02,6]dodecan-10-one?
The InChIKey is CPENQIIMTMMTLS-UJMXGEILSA-N. The full InChI is InChI=1S/C22H24N2O5/c1-22(2)28-18-16-13-26-21(25)17(19(27-16)20(18)29-22)23-24(14-9-5-3-6-10-14)15-11-7-4-8-12-15/h3-12,16-20,23H,13H2,1-2H3/t16-,17+,18-,19+,20-/m1/s1.
What are the key properties of (1S,2S,6R,7R,11S)-11-(2,2-diphenylhydrazinyl)-4,4-dimethyl-3,5,9,12-tetraoxatricyclo[5.4.1.02,6]dodecan-10-one?
(1S,2S,6R,7R,11S)-11-(2,2-diphenylhydrazinyl)-4,4-dimethyl-3,5,9,12-tetraoxatricyclo[5.4.1.02,6]dodecan-10-one has a molecular weight of 396.44 g/mol, XLogP of 2.54, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2S,6R,7R,11S)-11-(2,2-diphenylhydrazinyl)-4,4-dimethyl-3,5,9,12-tetraoxatricyclo[5.4.1.02,6]dodecan-10-one is sourced from PubChem (CID 102069324), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).