[(1S,2R,6S,7S,8S)-4,10-dioxo-3,5,9-trioxatricyclo[5.3.0.02,6]decan-8-yl]methyl 2,2-dimethylpropanoate

C13H16O7 — CID 15293791

IUPAC[(1S,2R,6S,7S,8S)-4,10-dioxo-3,5,9-trioxatricyclo[5.3.0.02,6]decan-8-yl]methyl 2,2-dimethylpropanoate
SMILESCC(C)(C)C(=O)OC[C@H]1OC(=O)[C@@H]2[C@H]3OC(=O)O[C@H]3[C@@H]21
InChIInChI=1S/C13H16O7/c1-13(2,3)11(15)17-4-5-6-7(10(14)18-5)9-8(6)19-12(16)20-9/h5-9H,4H2,1-3H3/t5-,6-,7+,8+,9-/m1/s1
InChIKeyUVPOLVRYZRJNDH-XGQMLPDNSA-N
MW284.26 g/mol
LogP0.65
Rot. Bonds2

About [(1S,2R,6S,7S,8S)-4,10-dioxo-3,5,9-trioxatricyclo[5.3.0.02,6]decan-8-yl]methyl 2,2-dimethylpropanoate

[(1S,2R,6S,7S,8S)-4,10-dioxo-3,5,9-trioxatricyclo[5.3.0.02,6]decan-8-yl]methyl 2,2-dimethylpropanoate (PubChem CID 15293791) has the molecular formula C13H16O7 and a molecular weight of 284.26 g/mol. Its IUPAC name is [(1S,2R,6S,7S,8S)-4,10-dioxo-3,5,9-trioxatricyclo[5.3.0.02,6]decan-8-yl]methyl 2,2-dimethylpropanoate.

Molecular Properties

Compound Name[(1S,2R,6S,7S,8S)-4,10-dioxo-3,5,9-trioxatricyclo[5.3.0.02,6]decan-8-yl]methyl 2,2-dimethylpropanoate
PubChem CID15293791
Molecular FormulaC13H16O7
Molecular Weight284.26 g/mol
Exact Mass284.09
IUPAC Name[(1S,2R,6S,7S,8S)-4,10-dioxo-3,5,9-trioxatricyclo[5.3.0.02,6]decan-8-yl]methyl 2,2-dimethylpropanoate
SMILESCC(C)(C)C(=O)OC[C@H]1OC(=O)[C@@H]2[C@H]3OC(=O)O[C@H]3[C@@H]21
InChIInChI=1S/C13H16O7/c1-13(2,3)11(15)17-4-5-6-7(10(14)18-5)9-8(6)19-12(16)20-9/h5-9H,4H2,1-3H3/t5-,6-,7+,8+,9-/m1/s1
InChIKeyUVPOLVRYZRJNDH-XGQMLPDNSA-N
XLogP0.65
TPSA88.13 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.26
LogP ≤ 50.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

Analyze [(1S,2R,6S,7S,8S)-4,10-dioxo-3,5,9-trioxatricyclo[5.3.0.02,6]decan-8-yl]methyl 2,2-dimethylpropanoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(1S,2R,6S,7S,8S)-4,10-dioxo-3,5,9-trioxatricyclo[5.3.0.02,6]decan-8-yl]methyl 2,2-dimethylpropanoate?
The IUPAC name of [(1S,2R,6S,7S,8S)-4,10-dioxo-3,5,9-trioxatricyclo[5.3.0.02,6]decan-8-yl]methyl 2,2-dimethylpropanoate (CID 15293791) is [(1S,2R,6S,7S,8S)-4,10-dioxo-3,5,9-trioxatricyclo[5.3.0.02,6]decan-8-yl]methyl 2,2-dimethylpropanoate.
What is the SMILES notation for [(1S,2R,6S,7S,8S)-4,10-dioxo-3,5,9-trioxatricyclo[5.3.0.02,6]decan-8-yl]methyl 2,2-dimethylpropanoate?
The canonical SMILES for [(1S,2R,6S,7S,8S)-4,10-dioxo-3,5,9-trioxatricyclo[5.3.0.02,6]decan-8-yl]methyl 2,2-dimethylpropanoate is CC(C)(C)C(=O)OC[C@H]1OC(=O)[C@@H]2[C@H]3OC(=O)O[C@H]3[C@@H]21.
What is the InChIKey of [(1S,2R,6S,7S,8S)-4,10-dioxo-3,5,9-trioxatricyclo[5.3.0.02,6]decan-8-yl]methyl 2,2-dimethylpropanoate?
The InChIKey is UVPOLVRYZRJNDH-XGQMLPDNSA-N. The full InChI is InChI=1S/C13H16O7/c1-13(2,3)11(15)17-4-5-6-7(10(14)18-5)9-8(6)19-12(16)20-9/h5-9H,4H2,1-3H3/t5-,6-,7+,8+,9-/m1/s1.
What are the key properties of [(1S,2R,6S,7S,8S)-4,10-dioxo-3,5,9-trioxatricyclo[5.3.0.02,6]decan-8-yl]methyl 2,2-dimethylpropanoate?
[(1S,2R,6S,7S,8S)-4,10-dioxo-3,5,9-trioxatricyclo[5.3.0.02,6]decan-8-yl]methyl 2,2-dimethylpropanoate has a molecular weight of 284.26 g/mol, XLogP of 0.65, 2 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,2R,6S,7S,8S)-4,10-dioxo-3,5,9-trioxatricyclo[5.3.0.02,6]decan-8-yl]methyl 2,2-dimethylpropanoate is sourced from PubChem (CID 15293791), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).