[(1S,7S,8R)-1-(cyclopentanecarbonyloxymethyl)-3,5-dioxo-4,10-dioxatricyclo[5.2.1.02,6]decan-8-yl]methyl benzoate

C23H24O8 — CID 139257186

IUPAC[(1S,7S,8R)-1-(cyclopentanecarbonyloxymethyl)-3,5-dioxo-4,10-dioxatricyclo[5.2.1.02,6]decan-8-yl]methyl benzoate
SMILESO=C(OC[C@H]1C[C@]2(COC(=O)C3CCCC3)O[C@@H]1C1C(=O)OC(=O)C12)c1ccccc1
InChIInChI=1S/C23H24O8/c24-19(13-6-2-1-3-7-13)28-11-15-10-23(12-29-20(25)14-8-4-5-9-14)17-16(18(15)31-23)21(26)30-22(17)27/h1-3,6-7,14-18H,4-5,8-12H2/t15-,16?,17?,18+,23-/m1/s1
InChIKeyZVCFZNPDPOJUSV-QYZMEMTRSA-N
MW428.44 g/mol
LogP2.05
Rot. Bonds6

About [(1S,7S,8R)-1-(cyclopentanecarbonyloxymethyl)-3,5-dioxo-4,10-dioxatricyclo[5.2.1.02,6]decan-8-yl]methyl benzoate

[(1S,7S,8R)-1-(cyclopentanecarbonyloxymethyl)-3,5-dioxo-4,10-dioxatricyclo[5.2.1.02,6]decan-8-yl]methyl benzoate (PubChem CID 139257186) has the molecular formula C23H24O8 and a molecular weight of 428.44 g/mol. Its IUPAC name is [(1S,7S,8R)-1-(cyclopentanecarbonyloxymethyl)-3,5-dioxo-4,10-dioxatricyclo[5.2.1.02,6]decan-8-yl]methyl benzoate.

Molecular Properties

Compound Name[(1S,7S,8R)-1-(cyclopentanecarbonyloxymethyl)-3,5-dioxo-4,10-dioxatricyclo[5.2.1.02,6]decan-8-yl]methyl benzoate
PubChem CID139257186
Molecular FormulaC23H24O8
Molecular Weight428.44 g/mol
Exact Mass428.15
IUPAC Name[(1S,7S,8R)-1-(cyclopentanecarbonyloxymethyl)-3,5-dioxo-4,10-dioxatricyclo[5.2.1.02,6]decan-8-yl]methyl benzoate
SMILESO=C(OC[C@H]1C[C@]2(COC(=O)C3CCCC3)O[C@@H]1C1C(=O)OC(=O)C12)c1ccccc1
InChIInChI=1S/C23H24O8/c24-19(13-6-2-1-3-7-13)28-11-15-10-23(12-29-20(25)14-8-4-5-9-14)17-16(18(15)31-23)21(26)30-22(17)27/h1-3,6-7,14-18H,4-5,8-12H2/t15-,16?,17?,18+,23-/m1/s1
InChIKeyZVCFZNPDPOJUSV-QYZMEMTRSA-N
XLogP2.05
TPSA105.20 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.44
LogP ≤ 52.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Analyze [(1S,7S,8R)-1-(cyclopentanecarbonyloxymethyl)-3,5-dioxo-4,10-dioxatricyclo[5.2.1.02,6]decan-8-yl]methyl benzoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(1S,7S,8R)-1-(cyclopentanecarbonyloxymethyl)-3,5-dioxo-4,10-dioxatricyclo[5.2.1.02,6]decan-8-yl]methyl benzoate?
The IUPAC name of [(1S,7S,8R)-1-(cyclopentanecarbonyloxymethyl)-3,5-dioxo-4,10-dioxatricyclo[5.2.1.02,6]decan-8-yl]methyl benzoate (CID 139257186) is [(1S,7S,8R)-1-(cyclopentanecarbonyloxymethyl)-3,5-dioxo-4,10-dioxatricyclo[5.2.1.02,6]decan-8-yl]methyl benzoate.
What is the SMILES notation for [(1S,7S,8R)-1-(cyclopentanecarbonyloxymethyl)-3,5-dioxo-4,10-dioxatricyclo[5.2.1.02,6]decan-8-yl]methyl benzoate?
The canonical SMILES for [(1S,7S,8R)-1-(cyclopentanecarbonyloxymethyl)-3,5-dioxo-4,10-dioxatricyclo[5.2.1.02,6]decan-8-yl]methyl benzoate is O=C(OC[C@H]1C[C@]2(COC(=O)C3CCCC3)O[C@@H]1C1C(=O)OC(=O)C12)c1ccccc1.
What is the InChIKey of [(1S,7S,8R)-1-(cyclopentanecarbonyloxymethyl)-3,5-dioxo-4,10-dioxatricyclo[5.2.1.02,6]decan-8-yl]methyl benzoate?
The InChIKey is ZVCFZNPDPOJUSV-QYZMEMTRSA-N. The full InChI is InChI=1S/C23H24O8/c24-19(13-6-2-1-3-7-13)28-11-15-10-23(12-29-20(25)14-8-4-5-9-14)17-16(18(15)31-23)21(26)30-22(17)27/h1-3,6-7,14-18H,4-5,8-12H2/t15-,16?,17?,18+,23-/m1/s1.
What are the key properties of [(1S,7S,8R)-1-(cyclopentanecarbonyloxymethyl)-3,5-dioxo-4,10-dioxatricyclo[5.2.1.02,6]decan-8-yl]methyl benzoate?
[(1S,7S,8R)-1-(cyclopentanecarbonyloxymethyl)-3,5-dioxo-4,10-dioxatricyclo[5.2.1.02,6]decan-8-yl]methyl benzoate has a molecular weight of 428.44 g/mol, XLogP of 2.05, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,7S,8R)-1-(cyclopentanecarbonyloxymethyl)-3,5-dioxo-4,10-dioxatricyclo[5.2.1.02,6]decan-8-yl]methyl benzoate is sourced from PubChem (CID 139257186), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).