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

C11H12O6 — CID 101261193

IUPAC[(1S,2R,6S,7R)-3,5-dioxo-4,10-dioxatricyclo[5.2.1.02,6]decan-1-yl]methyl acetate
SMILESCC(=O)OC[C@@]12CC[C@@H](O1)[C@H]1C(=O)OC(=O)[C@H]12
InChIInChI=1S/C11H12O6/c1-5(12)15-4-11-3-2-6(17-11)7-8(11)10(14)16-9(7)13/h6-8H,2-4H2,1H3/t6-,7-,8+,11-/m1/s1
InChIKeyLAGVNFBAOLKZJU-HGIWHZBTSA-N
MW240.21 g/mol
LogP-0.20
Rot. Bonds2

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

[(1S,2R,6S,7R)-3,5-dioxo-4,10-dioxatricyclo[5.2.1.02,6]decan-1-yl]methyl acetate (PubChem CID 101261193) has the molecular formula C11H12O6 and a molecular weight of 240.21 g/mol. Its IUPAC name is [(1S,2R,6S,7R)-3,5-dioxo-4,10-dioxatricyclo[5.2.1.02,6]decan-1-yl]methyl acetate.

Molecular Properties

Compound Name[(1S,2R,6S,7R)-3,5-dioxo-4,10-dioxatricyclo[5.2.1.02,6]decan-1-yl]methyl acetate
PubChem CID101261193
Molecular FormulaC11H12O6
Molecular Weight240.21 g/mol
Exact Mass240.06
IUPAC Name[(1S,2R,6S,7R)-3,5-dioxo-4,10-dioxatricyclo[5.2.1.02,6]decan-1-yl]methyl acetate
SMILESCC(=O)OC[C@@]12CC[C@@H](O1)[C@H]1C(=O)OC(=O)[C@H]12
InChIInChI=1S/C11H12O6/c1-5(12)15-4-11-3-2-6(17-11)7-8(11)10(14)16-9(7)13/h6-8H,2-4H2,1H3/t6-,7-,8+,11-/m1/s1
InChIKeyLAGVNFBAOLKZJU-HGIWHZBTSA-N
XLogP-0.20
TPSA78.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.21
LogP ≤ 5-0.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze [(1S,2R,6S,7R)-3,5-dioxo-4,10-dioxatricyclo[5.2.1.02,6]decan-1-yl]methyl acetate with MolForge

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Related Compounds

N-[[(1R,2S,6R,7S)-3,5-dioxo-4,10-dioxatricyclo[5.2.1.02,6]decan-1-yl]methyl]-2,2-dimethylpropanamide
CID 15282235
[(1S,2R,6S,7R)-2-methyl-3,5-dioxo-4,10-dioxatricyclo[5.2.1.02,6]decan-1-yl]methyl acetate
CID 10491135
[(1R,2S,6R,7S)-3,5-dioxo-4,10-dioxatricyclo[5.2.1.02,6]dec-8-en-1-yl]methyl acetate
CID 101391979
(1S,2R,6S,7R)-1-(1,3-dioxolan-2-yl)-4,10-dioxatricyclo[5.2.1.02,6]decane-3,5-dione
CID 98525273
(1R,2S,6R,7S)-4-(2,6-diethyl-4-methylphenyl)-1-(methoxymethyl)-10-oxatricyclo[5.2.1.02,6]decane-3,5-dione
CID 123794928
2-[[(1R,2S,6R,7S)-3,5-dioxo-4-(2,4,6-trimethylphenyl)-10-oxatricyclo[5.2.1.02,6]decan-1-yl]methoxy]acetonitrile
CID 123936723
ethyl (1S,2S,6R,7R)-3,5-dioxo-4-oxatricyclo[5.2.2.02,6]undec-8-ene-1-carboxylate
CID 98043712
7-[(4-methoxyphenyl)methyl]-4,5,6,7a-tetrahydro-3aH-4,7-epoxyisoindole-1,3-dione
CID 68665815
[(1S,2R,6S,7R,8R)-8-(benzoyloxymethyl)-3,5-dioxo-4,10-dioxatricyclo[5.2.1.02,6]decan-1-yl]methyl 4-methylbenzoate
CID 139257133
[(1S,7S,8R)-1-(2-methylpropanoyloxymethyl)-3,5-dioxo-4,10-dioxatricyclo[5.2.1.02,6]decan-8-yl]methyl benzoate
CID 139257189
[(1S,7S,8R)-1-(cyclopentanecarbonyloxymethyl)-3,5-dioxo-4,10-dioxatricyclo[5.2.1.02,6]decan-8-yl]methyl benzoate
CID 139257186
(1S,2R,6R,7R)-1-(iodomethyl)-4,10-dioxatricyclo[5.2.1.02,6]decan-3-one
CID 10851298

Frequently Asked Questions

What is the IUPAC name of [(1S,2R,6S,7R)-3,5-dioxo-4,10-dioxatricyclo[5.2.1.02,6]decan-1-yl]methyl acetate?
The IUPAC name of [(1S,2R,6S,7R)-3,5-dioxo-4,10-dioxatricyclo[5.2.1.02,6]decan-1-yl]methyl acetate (CID 101261193) is [(1S,2R,6S,7R)-3,5-dioxo-4,10-dioxatricyclo[5.2.1.02,6]decan-1-yl]methyl acetate.
What is the SMILES notation for [(1S,2R,6S,7R)-3,5-dioxo-4,10-dioxatricyclo[5.2.1.02,6]decan-1-yl]methyl acetate?
The canonical SMILES for [(1S,2R,6S,7R)-3,5-dioxo-4,10-dioxatricyclo[5.2.1.02,6]decan-1-yl]methyl acetate is CC(=O)OC[C@@]12CC[C@@H](O1)[C@H]1C(=O)OC(=O)[C@H]12.
What is the InChIKey of [(1S,2R,6S,7R)-3,5-dioxo-4,10-dioxatricyclo[5.2.1.02,6]decan-1-yl]methyl acetate?
The InChIKey is LAGVNFBAOLKZJU-HGIWHZBTSA-N. The full InChI is InChI=1S/C11H12O6/c1-5(12)15-4-11-3-2-6(17-11)7-8(11)10(14)16-9(7)13/h6-8H,2-4H2,1H3/t6-,7-,8+,11-/m1/s1.
What are the key properties of [(1S,2R,6S,7R)-3,5-dioxo-4,10-dioxatricyclo[5.2.1.02,6]decan-1-yl]methyl acetate?
[(1S,2R,6S,7R)-3,5-dioxo-4,10-dioxatricyclo[5.2.1.02,6]decan-1-yl]methyl acetate has a molecular weight of 240.21 g/mol, XLogP of -0.20, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,2R,6S,7R)-3,5-dioxo-4,10-dioxatricyclo[5.2.1.02,6]decan-1-yl]methyl acetate is sourced from PubChem (CID 101261193), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).