[3-acetyloxy-5-[(1S,2R,6S,7R)-7-(3,5-diacetyloxyphenyl)-10,10-dimethyl-8,9-diazatricyclo[5.2.1.02,6]deca-4,8-dien-1-yl]phenyl] acetate

C30H30N2O8 — CID 10506786

IUPAC[3-acetyloxy-5-[(1S,2R,6S,7R)-7-(3,5-diacetyloxyphenyl)-10,10-dimethyl-8,9-diazatricyclo[5.2.1.02,6]deca-4,8-dien-1-yl]phenyl] acetate
SMILESCC(=O)Oc1cc(OC(C)=O)cc([C@@]23N=N[C@@](c4cc(OC(C)=O)cc(OC(C)=O)c4)([C@H]4C=CC[C@H]42)C3(C)C)c1
InChIInChI=1S/C30H30N2O8/c1-16(33)37-22-10-20(11-23(14-22)38-17(2)34)29-26-8-7-9-27(26)30(32-31-29,28(29,5)6)21-12-24(39-18(3)35)15-25(13-21)40-19(4)36/h7-8,10-15,26-27H,9H2,1-6H3/t26-,27+,29-,30+/m0/s1
InChIKeyJQXULUJQZMIRNL-GCRMGGTCSA-N
MW546.58 g/mol
LogP5.18
Rot. Bonds6

About [3-acetyloxy-5-[(1S,2R,6S,7R)-7-(3,5-diacetyloxyphenyl)-10,10-dimethyl-8,9-diazatricyclo[5.2.1.02,6]deca-4,8-dien-1-yl]phenyl] acetate

[3-acetyloxy-5-[(1S,2R,6S,7R)-7-(3,5-diacetyloxyphenyl)-10,10-dimethyl-8,9-diazatricyclo[5.2.1.02,6]deca-4,8-dien-1-yl]phenyl] acetate (PubChem CID 10506786) has the molecular formula C30H30N2O8 and a molecular weight of 546.58 g/mol. Its IUPAC name is [3-acetyloxy-5-[(1S,2R,6S,7R)-7-(3,5-diacetyloxyphenyl)-10,10-dimethyl-8,9-diazatricyclo[5.2.1.02,6]deca-4,8-dien-1-yl]phenyl] acetate.

Molecular Properties

Compound Name[3-acetyloxy-5-[(1S,2R,6S,7R)-7-(3,5-diacetyloxyphenyl)-10,10-dimethyl-8,9-diazatricyclo[5.2.1.02,6]deca-4,8-dien-1-yl]phenyl] acetate
PubChem CID10506786
Molecular FormulaC30H30N2O8
Molecular Weight546.58 g/mol
Exact Mass546.20
IUPAC Name[3-acetyloxy-5-[(1S,2R,6S,7R)-7-(3,5-diacetyloxyphenyl)-10,10-dimethyl-8,9-diazatricyclo[5.2.1.02,6]deca-4,8-dien-1-yl]phenyl] acetate
SMILESCC(=O)Oc1cc(OC(C)=O)cc([C@@]23N=N[C@@](c4cc(OC(C)=O)cc(OC(C)=O)c4)([C@H]4C=CC[C@H]42)C3(C)C)c1
InChIInChI=1S/C30H30N2O8/c1-16(33)37-22-10-20(11-23(14-22)38-17(2)34)29-26-8-7-9-27(26)30(32-31-29,28(29,5)6)21-12-24(39-18(3)35)15-25(13-21)40-19(4)36/h7-8,10-15,26-27H,9H2,1-6H3/t26-,27+,29-,30+/m0/s1
InChIKeyJQXULUJQZMIRNL-GCRMGGTCSA-N
XLogP5.18
TPSA129.92 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500546.58
LogP ≤ 55.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze [3-acetyloxy-5-[(1S,2R,6S,7R)-7-(3,5-diacetyloxyphenyl)-10,10-dimethyl-8,9-diazatricyclo[5.2.1.02,6]deca-4,8-dien-1-yl]phenyl] acetate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of [3-acetyloxy-5-[(1S,2R,6S,7R)-7-(3,5-diacetyloxyphenyl)-10,10-dimethyl-8,9-diazatricyclo[5.2.1.02,6]deca-4,8-dien-1-yl]phenyl] acetate?
The IUPAC name of [3-acetyloxy-5-[(1S,2R,6S,7R)-7-(3,5-diacetyloxyphenyl)-10,10-dimethyl-8,9-diazatricyclo[5.2.1.02,6]deca-4,8-dien-1-yl]phenyl] acetate (CID 10506786) is [3-acetyloxy-5-[(1S,2R,6S,7R)-7-(3,5-diacetyloxyphenyl)-10,10-dimethyl-8,9-diazatricyclo[5.2.1.02,6]deca-4,8-dien-1-yl]phenyl] acetate.
What is the SMILES notation for [3-acetyloxy-5-[(1S,2R,6S,7R)-7-(3,5-diacetyloxyphenyl)-10,10-dimethyl-8,9-diazatricyclo[5.2.1.02,6]deca-4,8-dien-1-yl]phenyl] acetate?
The canonical SMILES for [3-acetyloxy-5-[(1S,2R,6S,7R)-7-(3,5-diacetyloxyphenyl)-10,10-dimethyl-8,9-diazatricyclo[5.2.1.02,6]deca-4,8-dien-1-yl]phenyl] acetate is CC(=O)Oc1cc(OC(C)=O)cc([C@@]23N=N[C@@](c4cc(OC(C)=O)cc(OC(C)=O)c4)([C@H]4C=CC[C@H]42)C3(C)C)c1.
What is the InChIKey of [3-acetyloxy-5-[(1S,2R,6S,7R)-7-(3,5-diacetyloxyphenyl)-10,10-dimethyl-8,9-diazatricyclo[5.2.1.02,6]deca-4,8-dien-1-yl]phenyl] acetate?
The InChIKey is JQXULUJQZMIRNL-GCRMGGTCSA-N. The full InChI is InChI=1S/C30H30N2O8/c1-16(33)37-22-10-20(11-23(14-22)38-17(2)34)29-26-8-7-9-27(26)30(32-31-29,28(29,5)6)21-12-24(39-18(3)35)15-25(13-21)40-19(4)36/h7-8,10-15,26-27H,9H2,1-6H3/t26-,27+,29-,30+/m0/s1.
What are the key properties of [3-acetyloxy-5-[(1S,2R,6S,7R)-7-(3,5-diacetyloxyphenyl)-10,10-dimethyl-8,9-diazatricyclo[5.2.1.02,6]deca-4,8-dien-1-yl]phenyl] acetate?
[3-acetyloxy-5-[(1S,2R,6S,7R)-7-(3,5-diacetyloxyphenyl)-10,10-dimethyl-8,9-diazatricyclo[5.2.1.02,6]deca-4,8-dien-1-yl]phenyl] acetate has a molecular weight of 546.58 g/mol, XLogP of 5.18, 6 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [3-acetyloxy-5-[(1S,2R,6S,7R)-7-(3,5-diacetyloxyphenyl)-10,10-dimethyl-8,9-diazatricyclo[5.2.1.02,6]deca-4,8-dien-1-yl]phenyl] acetate is sourced from PubChem (CID 10506786), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).