[(1R,2S,3R,4S,5R,6S)-5-acetyloxy-7,8-dimethyl-3,4-bis(phenylmethoxy)-7,8-diazabicyclo[4.2.2]dec-9-en-2-yl] acetate

C28H34N2O6 — CID 15527452

IUPAC[(1R,2S,3R,4S,5R,6S)-5-acetyloxy-7,8-dimethyl-3,4-bis(phenylmethoxy)-7,8-diazabicyclo[4.2.2]dec-9-en-2-yl] acetate
SMILESCC(=O)O[C@@H]1[C@@H](OCc2ccccc2)[C@@H](OCc2ccccc2)[C@H](OC(C)=O)[C@@H]2C=C[C@H]1N(C)N2C
InChIInChI=1S/C28H34N2O6/c1-19(31)35-25-23-15-16-24(30(4)29(23)3)26(36-20(2)32)28(34-18-22-13-9-6-10-14-22)27(25)33-17-21-11-7-5-8-12-21/h5-16,23-28H,17-18H2,1-4H3/t23-,24+,25+,26-,27-,28+
InChIKeyGERRCXJTIDFXCN-BYECRERDSA-N
MW494.59 g/mol
LogP3.12
Rot. Bonds8

About [(1R,2S,3R,4S,5R,6S)-5-acetyloxy-7,8-dimethyl-3,4-bis(phenylmethoxy)-7,8-diazabicyclo[4.2.2]dec-9-en-2-yl] acetate

[(1R,2S,3R,4S,5R,6S)-5-acetyloxy-7,8-dimethyl-3,4-bis(phenylmethoxy)-7,8-diazabicyclo[4.2.2]dec-9-en-2-yl] acetate (PubChem CID 15527452) has the molecular formula C28H34N2O6 and a molecular weight of 494.59 g/mol. Its IUPAC name is [(1R,2S,3R,4S,5R,6S)-5-acetyloxy-7,8-dimethyl-3,4-bis(phenylmethoxy)-7,8-diazabicyclo[4.2.2]dec-9-en-2-yl] acetate.

Molecular Properties

Compound Name[(1R,2S,3R,4S,5R,6S)-5-acetyloxy-7,8-dimethyl-3,4-bis(phenylmethoxy)-7,8-diazabicyclo[4.2.2]dec-9-en-2-yl] acetate
PubChem CID15527452
Molecular FormulaC28H34N2O6
Molecular Weight494.59 g/mol
Exact Mass494.24
IUPAC Name[(1R,2S,3R,4S,5R,6S)-5-acetyloxy-7,8-dimethyl-3,4-bis(phenylmethoxy)-7,8-diazabicyclo[4.2.2]dec-9-en-2-yl] acetate
SMILESCC(=O)O[C@@H]1[C@@H](OCc2ccccc2)[C@@H](OCc2ccccc2)[C@H](OC(C)=O)[C@@H]2C=C[C@H]1N(C)N2C
InChIInChI=1S/C28H34N2O6/c1-19(31)35-25-23-15-16-24(30(4)29(23)3)26(36-20(2)32)28(34-18-22-13-9-6-10-14-22)27(25)33-17-21-11-7-5-8-12-21/h5-16,23-28H,17-18H2,1-4H3/t23-,24+,25+,26-,27-,28+
InChIKeyGERRCXJTIDFXCN-BYECRERDSA-N
XLogP3.12
TPSA77.54 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500494.59
LogP ≤ 53.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze [(1R,2S,3R,4S,5R,6S)-5-acetyloxy-7,8-dimethyl-3,4-bis(phenylmethoxy)-7,8-diazabicyclo[4.2.2]dec-9-en-2-yl] acetate with MolForge

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Related Compounds

[(2S,3S,5R,6S)-2,6-dihydroxy-3,4,5-tris(phenylmethoxy)cyclohexyl] acetate
CID 100921481
[(2R,3S,5R,6S)-2,6-dihydroxy-3,4,5-tris(phenylmethoxy)cyclohexyl] acetate
CID 100921480
[(1S,2R,3R,4S,5R,6S)-3-hydroxy-2,4,5,6-tetrakis(phenylmethoxy)cyclohexyl] acetate
CID 10674783
[(1S,2R,3R,4S,5S,6R)-2-acetyloxy-3,4,5,6-tetrakis(phenylmethoxy)cyclohexyl] 2-hydroxyacetate
CID 10952364
[(1R,4R,5S,6S)-4,5,6-tris(phenylmethoxy)cyclohex-2-en-1-yl] acetate
CID 11396973
[(2R,3S,4R,5R,6R)-2,6-diacetyloxy-4,5-bis(phenylmethoxy)oxan-3-yl] acetate
CID 11754556
[(1S,2S,3R,4S,5R,6S)-2,3,5-trihydroxy-4,6-bis(phenylmethoxy)cyclohexyl] acetate
CID 101210421
[(2R,4S,5S)-2-hydroxy-6-methyl-4,5-bis(phenylmethoxy)oxan-3-yl] acetate
CID 70841959
[(1R,4Z,6R,7S,8S)-6,7,8-tris(phenylmethoxy)cyclooct-4-en-1-yl] acetate
CID 10844304
(4-phenylmethoxycyclopent-2-en-1-yl) acetate
CID 22754072
[(2S,3S,4R,5R,6S)-6-chloro-2-methyl-4,5-bis(phenylmethoxy)oxan-3-yl] acetate
CID 15663134
[(2S,3S,5R,6R)-2,6-diacetyloxy-3,5-bis[[tert-butyl(dimethyl)silyl]oxy]-4-phenylmethoxycyclohexyl] acetate
CID 10031871

Frequently Asked Questions

What is the IUPAC name of [(1R,2S,3R,4S,5R,6S)-5-acetyloxy-7,8-dimethyl-3,4-bis(phenylmethoxy)-7,8-diazabicyclo[4.2.2]dec-9-en-2-yl] acetate?
The IUPAC name of [(1R,2S,3R,4S,5R,6S)-5-acetyloxy-7,8-dimethyl-3,4-bis(phenylmethoxy)-7,8-diazabicyclo[4.2.2]dec-9-en-2-yl] acetate (CID 15527452) is [(1R,2S,3R,4S,5R,6S)-5-acetyloxy-7,8-dimethyl-3,4-bis(phenylmethoxy)-7,8-diazabicyclo[4.2.2]dec-9-en-2-yl] acetate.
What is the SMILES notation for [(1R,2S,3R,4S,5R,6S)-5-acetyloxy-7,8-dimethyl-3,4-bis(phenylmethoxy)-7,8-diazabicyclo[4.2.2]dec-9-en-2-yl] acetate?
The canonical SMILES for [(1R,2S,3R,4S,5R,6S)-5-acetyloxy-7,8-dimethyl-3,4-bis(phenylmethoxy)-7,8-diazabicyclo[4.2.2]dec-9-en-2-yl] acetate is CC(=O)O[C@@H]1[C@@H](OCc2ccccc2)[C@@H](OCc2ccccc2)[C@H](OC(C)=O)[C@@H]2C=C[C@H]1N(C)N2C.
What is the InChIKey of [(1R,2S,3R,4S,5R,6S)-5-acetyloxy-7,8-dimethyl-3,4-bis(phenylmethoxy)-7,8-diazabicyclo[4.2.2]dec-9-en-2-yl] acetate?
The InChIKey is GERRCXJTIDFXCN-BYECRERDSA-N. The full InChI is InChI=1S/C28H34N2O6/c1-19(31)35-25-23-15-16-24(30(4)29(23)3)26(36-20(2)32)28(34-18-22-13-9-6-10-14-22)27(25)33-17-21-11-7-5-8-12-21/h5-16,23-28H,17-18H2,1-4H3/t23-,24+,25+,26-,27-,28+.
What are the key properties of [(1R,2S,3R,4S,5R,6S)-5-acetyloxy-7,8-dimethyl-3,4-bis(phenylmethoxy)-7,8-diazabicyclo[4.2.2]dec-9-en-2-yl] acetate?
[(1R,2S,3R,4S,5R,6S)-5-acetyloxy-7,8-dimethyl-3,4-bis(phenylmethoxy)-7,8-diazabicyclo[4.2.2]dec-9-en-2-yl] acetate has a molecular weight of 494.59 g/mol, XLogP of 3.12, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,2S,3R,4S,5R,6S)-5-acetyloxy-7,8-dimethyl-3,4-bis(phenylmethoxy)-7,8-diazabicyclo[4.2.2]dec-9-en-2-yl] acetate is sourced from PubChem (CID 15527452), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).