[(1S,2R,6R,7R,8R,9R)-6-(benzoyloxymethyl)-6,9-dihydroxy-5,10-dioxo-9-tricyclo[6.2.2.02,7]dodeca-3,11-dienyl]methyl benzoate

C28H24O8 — CID 71466389

IUPAC[(1S,2R,6R,7R,8R,9R)-6-(benzoyloxymethyl)-6,9-dihydroxy-5,10-dioxo-9-tricyclo[6.2.2.02,7]dodeca-3,11-dienyl]methyl benzoate
SMILESO=C(OC[C@@]1(O)C(=O)C=C[C@@H]2[C@@H]1[C@H]1C=C[C@@H]2C(=O)[C@]1(O)COC(=O)c1ccccc1)c1ccccc1
InChIInChI=1S/C28H24O8/c29-22-14-12-19-20-11-13-21(23(19)28(22,34)16-36-26(32)18-9-5-2-6-10-18)27(33,24(20)30)15-35-25(31)17-7-3-1-4-8-17/h1-14,19-21,23,33-34H,15-16H2/t19-,20-,21+,23+,27-,28+/m0/s1
InChIKeyXXUFTPBMJHFXJE-TXBBXFEFSA-N
MW488.49 g/mol
LogP1.92
Rot. Bonds6

About [(1S,2R,6R,7R,8R,9R)-6-(benzoyloxymethyl)-6,9-dihydroxy-5,10-dioxo-9-tricyclo[6.2.2.02,7]dodeca-3,11-dienyl]methyl benzoate

[(1S,2R,6R,7R,8R,9R)-6-(benzoyloxymethyl)-6,9-dihydroxy-5,10-dioxo-9-tricyclo[6.2.2.02,7]dodeca-3,11-dienyl]methyl benzoate (PubChem CID 71466389) has the molecular formula C28H24O8 and a molecular weight of 488.49 g/mol. Its IUPAC name is [(1S,2R,6R,7R,8R,9R)-6-(benzoyloxymethyl)-6,9-dihydroxy-5,10-dioxo-9-tricyclo[6.2.2.02,7]dodeca-3,11-dienyl]methyl benzoate.

Molecular Properties

Compound Name[(1S,2R,6R,7R,8R,9R)-6-(benzoyloxymethyl)-6,9-dihydroxy-5,10-dioxo-9-tricyclo[6.2.2.02,7]dodeca-3,11-dienyl]methyl benzoate
PubChem CID71466389
Molecular FormulaC28H24O8
Molecular Weight488.49 g/mol
Exact Mass488.15
IUPAC Name[(1S,2R,6R,7R,8R,9R)-6-(benzoyloxymethyl)-6,9-dihydroxy-5,10-dioxo-9-tricyclo[6.2.2.02,7]dodeca-3,11-dienyl]methyl benzoate
SMILESO=C(OC[C@@]1(O)C(=O)C=C[C@@H]2[C@@H]1[C@H]1C=C[C@@H]2C(=O)[C@]1(O)COC(=O)c1ccccc1)c1ccccc1
InChIInChI=1S/C28H24O8/c29-22-14-12-19-20-11-13-21(23(19)28(22,34)16-36-26(32)18-9-5-2-6-10-18)27(33,24(20)30)15-35-25(31)17-7-3-1-4-8-17/h1-14,19-21,23,33-34H,15-16H2/t19-,20-,21+,23+,27-,28+/m0/s1
InChIKeyXXUFTPBMJHFXJE-TXBBXFEFSA-N
XLogP1.92
TPSA127.20 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500488.49
LogP ≤ 51.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze [(1S,2R,6R,7R,8R,9R)-6-(benzoyloxymethyl)-6,9-dihydroxy-5,10-dioxo-9-tricyclo[6.2.2.02,7]dodeca-3,11-dienyl]methyl benzoate with MolForge

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Related Compounds

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CID 53362822
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Frequently Asked Questions

What is the IUPAC name of [(1S,2R,6R,7R,8R,9R)-6-(benzoyloxymethyl)-6,9-dihydroxy-5,10-dioxo-9-tricyclo[6.2.2.02,7]dodeca-3,11-dienyl]methyl benzoate?
The IUPAC name of [(1S,2R,6R,7R,8R,9R)-6-(benzoyloxymethyl)-6,9-dihydroxy-5,10-dioxo-9-tricyclo[6.2.2.02,7]dodeca-3,11-dienyl]methyl benzoate (CID 71466389) is [(1S,2R,6R,7R,8R,9R)-6-(benzoyloxymethyl)-6,9-dihydroxy-5,10-dioxo-9-tricyclo[6.2.2.02,7]dodeca-3,11-dienyl]methyl benzoate.
What is the SMILES notation for [(1S,2R,6R,7R,8R,9R)-6-(benzoyloxymethyl)-6,9-dihydroxy-5,10-dioxo-9-tricyclo[6.2.2.02,7]dodeca-3,11-dienyl]methyl benzoate?
The canonical SMILES for [(1S,2R,6R,7R,8R,9R)-6-(benzoyloxymethyl)-6,9-dihydroxy-5,10-dioxo-9-tricyclo[6.2.2.02,7]dodeca-3,11-dienyl]methyl benzoate is O=C(OC[C@@]1(O)C(=O)C=C[C@@H]2[C@@H]1[C@H]1C=C[C@@H]2C(=O)[C@]1(O)COC(=O)c1ccccc1)c1ccccc1.
What is the InChIKey of [(1S,2R,6R,7R,8R,9R)-6-(benzoyloxymethyl)-6,9-dihydroxy-5,10-dioxo-9-tricyclo[6.2.2.02,7]dodeca-3,11-dienyl]methyl benzoate?
The InChIKey is XXUFTPBMJHFXJE-TXBBXFEFSA-N. The full InChI is InChI=1S/C28H24O8/c29-22-14-12-19-20-11-13-21(23(19)28(22,34)16-36-26(32)18-9-5-2-6-10-18)27(33,24(20)30)15-35-25(31)17-7-3-1-4-8-17/h1-14,19-21,23,33-34H,15-16H2/t19-,20-,21+,23+,27-,28+/m0/s1.
What are the key properties of [(1S,2R,6R,7R,8R,9R)-6-(benzoyloxymethyl)-6,9-dihydroxy-5,10-dioxo-9-tricyclo[6.2.2.02,7]dodeca-3,11-dienyl]methyl benzoate?
[(1S,2R,6R,7R,8R,9R)-6-(benzoyloxymethyl)-6,9-dihydroxy-5,10-dioxo-9-tricyclo[6.2.2.02,7]dodeca-3,11-dienyl]methyl benzoate has a molecular weight of 488.49 g/mol, XLogP of 1.92, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,2R,6R,7R,8R,9R)-6-(benzoyloxymethyl)-6,9-dihydroxy-5,10-dioxo-9-tricyclo[6.2.2.02,7]dodeca-3,11-dienyl]methyl benzoate is sourced from PubChem (CID 71466389), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).