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

C14H18O7 — CID 15293792

IUPAC[(1R,2S,6R,7R,8S)-7-methyl-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@@]12C
InChIInChI=1S/C14H18O7/c1-13(2,3)11(16)18-5-6-14(4)7(10(15)19-6)8-9(14)21-12(17)20-8/h6-9H,5H2,1-4H3/t6-,7-,8+,9+,14+/m1/s1
InChIKeyFNHCWJQARRSDNA-CRGDGGKYSA-N
MW298.29 g/mol
LogP1.04
Rot. Bonds2

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

[(1R,2S,6R,7R,8S)-7-methyl-4,10-dioxo-3,5,9-trioxatricyclo[5.3.0.02,6]decan-8-yl]methyl 2,2-dimethylpropanoate (PubChem CID 15293792) has the molecular formula C14H18O7 and a molecular weight of 298.29 g/mol. Its IUPAC name is [(1R,2S,6R,7R,8S)-7-methyl-4,10-dioxo-3,5,9-trioxatricyclo[5.3.0.02,6]decan-8-yl]methyl 2,2-dimethylpropanoate.

Molecular Properties

Compound Name[(1R,2S,6R,7R,8S)-7-methyl-4,10-dioxo-3,5,9-trioxatricyclo[5.3.0.02,6]decan-8-yl]methyl 2,2-dimethylpropanoate
PubChem CID15293792
Molecular FormulaC14H18O7
Molecular Weight298.29 g/mol
Exact Mass298.11
IUPAC Name[(1R,2S,6R,7R,8S)-7-methyl-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@@]12C
InChIInChI=1S/C14H18O7/c1-13(2,3)11(16)18-5-6-14(4)7(10(15)19-6)8-9(14)21-12(17)20-8/h6-9H,5H2,1-4H3/t6-,7-,8+,9+,14+/m1/s1
InChIKeyFNHCWJQARRSDNA-CRGDGGKYSA-N
XLogP1.04
TPSA88.13 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.29
LogP ≤ 51.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze [(1R,2S,6R,7R,8S)-7-methyl-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 [(1R,2S,6R,7R,8S)-7-methyl-4,10-dioxo-3,5,9-trioxatricyclo[5.3.0.02,6]decan-8-yl]methyl 2,2-dimethylpropanoate?
The IUPAC name of [(1R,2S,6R,7R,8S)-7-methyl-4,10-dioxo-3,5,9-trioxatricyclo[5.3.0.02,6]decan-8-yl]methyl 2,2-dimethylpropanoate (CID 15293792) is [(1R,2S,6R,7R,8S)-7-methyl-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 [(1R,2S,6R,7R,8S)-7-methyl-4,10-dioxo-3,5,9-trioxatricyclo[5.3.0.02,6]decan-8-yl]methyl 2,2-dimethylpropanoate?
The canonical SMILES for [(1R,2S,6R,7R,8S)-7-methyl-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@@]12C.
What is the InChIKey of [(1R,2S,6R,7R,8S)-7-methyl-4,10-dioxo-3,5,9-trioxatricyclo[5.3.0.02,6]decan-8-yl]methyl 2,2-dimethylpropanoate?
The InChIKey is FNHCWJQARRSDNA-CRGDGGKYSA-N. The full InChI is InChI=1S/C14H18O7/c1-13(2,3)11(16)18-5-6-14(4)7(10(15)19-6)8-9(14)21-12(17)20-8/h6-9H,5H2,1-4H3/t6-,7-,8+,9+,14+/m1/s1.
What are the key properties of [(1R,2S,6R,7R,8S)-7-methyl-4,10-dioxo-3,5,9-trioxatricyclo[5.3.0.02,6]decan-8-yl]methyl 2,2-dimethylpropanoate?
[(1R,2S,6R,7R,8S)-7-methyl-4,10-dioxo-3,5,9-trioxatricyclo[5.3.0.02,6]decan-8-yl]methyl 2,2-dimethylpropanoate has a molecular weight of 298.29 g/mol, XLogP of 1.04, 2 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,2S,6R,7R,8S)-7-methyl-4,10-dioxo-3,5,9-trioxatricyclo[5.3.0.02,6]decan-8-yl]methyl 2,2-dimethylpropanoate is sourced from PubChem (CID 15293792), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).