[(1R,2S,6R,7S)-3,5-dioxo-4,10-dioxatricyclo[5.2.1.02,6]dec-8-en-1-yl]methyl acetate

C11H10O6 — CID 101391979

IUPAC[(1R,2S,6R,7S)-3,5-dioxo-4,10-dioxatricyclo[5.2.1.02,6]dec-8-en-1-yl]methyl acetate
SMILESCC(=O)OC[C@]12C=C[C@H](O1)[C@@H]1C(=O)OC(=O)[C@@H]12
InChIInChI=1S/C11H10O6/c1-5(12)15-4-11-3-2-6(17-11)7-8(11)10(14)16-9(7)13/h2-3,6-8H,4H2,1H3/t6-,7-,8+,11-/m0/s1
InChIKeyPWPCMSHKWATZRS-SDCKUUTBSA-N
MW238.19 g/mol
LogP-0.43
Rot. Bonds2

About [(1R,2S,6R,7S)-3,5-dioxo-4,10-dioxatricyclo[5.2.1.02,6]dec-8-en-1-yl]methyl acetate

[(1R,2S,6R,7S)-3,5-dioxo-4,10-dioxatricyclo[5.2.1.02,6]dec-8-en-1-yl]methyl acetate (PubChem CID 101391979) has the molecular formula C11H10O6 and a molecular weight of 238.19 g/mol. Its IUPAC name is [(1R,2S,6R,7S)-3,5-dioxo-4,10-dioxatricyclo[5.2.1.02,6]dec-8-en-1-yl]methyl acetate.

Molecular Properties

Compound Name[(1R,2S,6R,7S)-3,5-dioxo-4,10-dioxatricyclo[5.2.1.02,6]dec-8-en-1-yl]methyl acetate
PubChem CID101391979
Molecular FormulaC11H10O6
Molecular Weight238.19 g/mol
Exact Mass238.05
IUPAC Name[(1R,2S,6R,7S)-3,5-dioxo-4,10-dioxatricyclo[5.2.1.02,6]dec-8-en-1-yl]methyl acetate
SMILESCC(=O)OC[C@]12C=C[C@H](O1)[C@@H]1C(=O)OC(=O)[C@@H]12
InChIInChI=1S/C11H10O6/c1-5(12)15-4-11-3-2-6(17-11)7-8(11)10(14)16-9(7)13/h2-3,6-8H,4H2,1H3/t6-,7-,8+,11-/m0/s1
InChIKeyPWPCMSHKWATZRS-SDCKUUTBSA-N
XLogP-0.43
TPSA78.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.19
LogP ≤ 5-0.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [(1R,2S,6R,7S)-3,5-dioxo-4,10-dioxatricyclo[5.2.1.02,6]dec-8-en-1-yl]methyl acetate?
The IUPAC name of [(1R,2S,6R,7S)-3,5-dioxo-4,10-dioxatricyclo[5.2.1.02,6]dec-8-en-1-yl]methyl acetate (CID 101391979) is [(1R,2S,6R,7S)-3,5-dioxo-4,10-dioxatricyclo[5.2.1.02,6]dec-8-en-1-yl]methyl acetate.
What is the SMILES notation for [(1R,2S,6R,7S)-3,5-dioxo-4,10-dioxatricyclo[5.2.1.02,6]dec-8-en-1-yl]methyl acetate?
The canonical SMILES for [(1R,2S,6R,7S)-3,5-dioxo-4,10-dioxatricyclo[5.2.1.02,6]dec-8-en-1-yl]methyl acetate is CC(=O)OC[C@]12C=C[C@H](O1)[C@@H]1C(=O)OC(=O)[C@@H]12.
What is the InChIKey of [(1R,2S,6R,7S)-3,5-dioxo-4,10-dioxatricyclo[5.2.1.02,6]dec-8-en-1-yl]methyl acetate?
The InChIKey is PWPCMSHKWATZRS-SDCKUUTBSA-N. The full InChI is InChI=1S/C11H10O6/c1-5(12)15-4-11-3-2-6(17-11)7-8(11)10(14)16-9(7)13/h2-3,6-8H,4H2,1H3/t6-,7-,8+,11-/m0/s1.
What are the key properties of [(1R,2S,6R,7S)-3,5-dioxo-4,10-dioxatricyclo[5.2.1.02,6]dec-8-en-1-yl]methyl acetate?
[(1R,2S,6R,7S)-3,5-dioxo-4,10-dioxatricyclo[5.2.1.02,6]dec-8-en-1-yl]methyl acetate has a molecular weight of 238.19 g/mol, XLogP of -0.43, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,2S,6R,7S)-3,5-dioxo-4,10-dioxatricyclo[5.2.1.02,6]dec-8-en-1-yl]methyl acetate is sourced from PubChem (CID 101391979), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).