2-phenylpropan-2-yl 2-acetyloxy-5,5-dioxo-4,8-dioxa-5λ6-thiatricyclo[4.2.1.03,7]nonane-9-carboxylate

C18H20O8S — CID 177097470

IUPAC2-phenylpropan-2-yl 2-acetyloxy-5,5-dioxo-4,8-dioxa-5λ6-thiatricyclo[4.2.1.03,7]nonane-9-carboxylate
SMILESCC(=O)OC1C2OS(=O)(=O)C3C2OC1C3C(=O)OC(C)(C)c1ccccc1
InChIInChI=1S/C18H20O8S/c1-9(19)23-13-12-11(16-15(24-12)14(13)26-27(16,21)22)17(20)25-18(2,3)10-7-5-4-6-8-10/h4-8,11-16H,1-3H3
InChIKeyXLJFNOFUZYBLFV-UHFFFAOYSA-N
MW396.42 g/mol
LogP0.89
Rot. Bonds4

About 2-phenylpropan-2-yl 2-acetyloxy-5,5-dioxo-4,8-dioxa-5λ6-thiatricyclo[4.2.1.03,7]nonane-9-carboxylate

2-phenylpropan-2-yl 2-acetyloxy-5,5-dioxo-4,8-dioxa-5λ6-thiatricyclo[4.2.1.03,7]nonane-9-carboxylate (PubChem CID 177097470) has the molecular formula C18H20O8S and a molecular weight of 396.42 g/mol. Its IUPAC name is 2-phenylpropan-2-yl 2-acetyloxy-5,5-dioxo-4,8-dioxa-5λ6-thiatricyclo[4.2.1.03,7]nonane-9-carboxylate.

Molecular Properties

Compound Name2-phenylpropan-2-yl 2-acetyloxy-5,5-dioxo-4,8-dioxa-5λ6-thiatricyclo[4.2.1.03,7]nonane-9-carboxylate
PubChem CID177097470
Molecular FormulaC18H20O8S
Molecular Weight396.42 g/mol
Exact Mass396.09
IUPAC Name2-phenylpropan-2-yl 2-acetyloxy-5,5-dioxo-4,8-dioxa-5λ6-thiatricyclo[4.2.1.03,7]nonane-9-carboxylate
SMILESCC(=O)OC1C2OS(=O)(=O)C3C2OC1C3C(=O)OC(C)(C)c1ccccc1
InChIInChI=1S/C18H20O8S/c1-9(19)23-13-12-11(16-15(24-12)14(13)26-27(16,21)22)17(20)25-18(2,3)10-7-5-4-6-8-10/h4-8,11-16H,1-3H3
InChIKeyXLJFNOFUZYBLFV-UHFFFAOYSA-N
XLogP0.89
TPSA105.20 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.42
LogP ≤ 50.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-phenylpropan-2-yl 2-acetyloxy-5,5-dioxo-4,8-dioxa-5λ6-thiatricyclo[4.2.1.03,7]nonane-9-carboxylate?
The IUPAC name of 2-phenylpropan-2-yl 2-acetyloxy-5,5-dioxo-4,8-dioxa-5λ6-thiatricyclo[4.2.1.03,7]nonane-9-carboxylate (CID 177097470) is 2-phenylpropan-2-yl 2-acetyloxy-5,5-dioxo-4,8-dioxa-5λ6-thiatricyclo[4.2.1.03,7]nonane-9-carboxylate.
What is the SMILES notation for 2-phenylpropan-2-yl 2-acetyloxy-5,5-dioxo-4,8-dioxa-5λ6-thiatricyclo[4.2.1.03,7]nonane-9-carboxylate?
The canonical SMILES for 2-phenylpropan-2-yl 2-acetyloxy-5,5-dioxo-4,8-dioxa-5λ6-thiatricyclo[4.2.1.03,7]nonane-9-carboxylate is CC(=O)OC1C2OS(=O)(=O)C3C2OC1C3C(=O)OC(C)(C)c1ccccc1.
What is the InChIKey of 2-phenylpropan-2-yl 2-acetyloxy-5,5-dioxo-4,8-dioxa-5λ6-thiatricyclo[4.2.1.03,7]nonane-9-carboxylate?
The InChIKey is XLJFNOFUZYBLFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20O8S/c1-9(19)23-13-12-11(16-15(24-12)14(13)26-27(16,21)22)17(20)25-18(2,3)10-7-5-4-6-8-10/h4-8,11-16H,1-3H3.
What are the key properties of 2-phenylpropan-2-yl 2-acetyloxy-5,5-dioxo-4,8-dioxa-5λ6-thiatricyclo[4.2.1.03,7]nonane-9-carboxylate?
2-phenylpropan-2-yl 2-acetyloxy-5,5-dioxo-4,8-dioxa-5λ6-thiatricyclo[4.2.1.03,7]nonane-9-carboxylate has a molecular weight of 396.42 g/mol, XLogP of 0.89, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-phenylpropan-2-yl 2-acetyloxy-5,5-dioxo-4,8-dioxa-5λ6-thiatricyclo[4.2.1.03,7]nonane-9-carboxylate is sourced from PubChem (CID 177097470), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).