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

C12H16O5 — CID 124837022

IUPAC[(1R,2R,6S,7R)-6-methyl-5-oxo-4,10-dioxatricyclo[5.2.1.02,6]decan-2-yl]methyl acetate
SMILESCC(=O)OC[C@@]12COC(=O)[C@]1(C)[C@H]1CC[C@H]2O1
InChIInChI=1S/C12H16O5/c1-7(13)15-5-12-6-16-10(14)11(12,2)8-3-4-9(12)17-8/h8-9H,3-6H2,1-2H3/t8-,9-,11+,12+/m1/s1
InChIKeyXOAISGCLYXDAJW-LSKIRQOJSA-N
MW240.25 g/mol
LogP0.66
Rot. Bonds2

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

[(1R,2R,6S,7R)-6-methyl-5-oxo-4,10-dioxatricyclo[5.2.1.02,6]decan-2-yl]methyl acetate (PubChem CID 124837022) has the molecular formula C12H16O5 and a molecular weight of 240.25 g/mol. Its IUPAC name is [(1R,2R,6S,7R)-6-methyl-5-oxo-4,10-dioxatricyclo[5.2.1.02,6]decan-2-yl]methyl acetate.

Molecular Properties

Compound Name[(1R,2R,6S,7R)-6-methyl-5-oxo-4,10-dioxatricyclo[5.2.1.02,6]decan-2-yl]methyl acetate
PubChem CID124837022
Molecular FormulaC12H16O5
Molecular Weight240.25 g/mol
Exact Mass240.10
IUPAC Name[(1R,2R,6S,7R)-6-methyl-5-oxo-4,10-dioxatricyclo[5.2.1.02,6]decan-2-yl]methyl acetate
SMILESCC(=O)OC[C@@]12COC(=O)[C@]1(C)[C@H]1CC[C@H]2O1
InChIInChI=1S/C12H16O5/c1-7(13)15-5-12-6-16-10(14)11(12,2)8-3-4-9(12)17-8/h8-9H,3-6H2,1-2H3/t8-,9-,11+,12+/m1/s1
InChIKeyXOAISGCLYXDAJW-LSKIRQOJSA-N
XLogP0.66
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.25
LogP ≤ 50.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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

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Launch Full Analysis

Related Compounds

(2-methyloxiran-2-yl)methyl acetate
CID 10103200
[(4R)-2,2,4-trimethyl-1,3-dioxolan-4-yl]methyl acetate
CID 11106100
[(2R,5S)-5-(acetyloxymethyl)-2,5-dimethyloxolan-2-yl]methyl acetate
CID 10490483
(1R,2S,6R,7S)-2,6-dimethyl-4,10-dioxatricyclo[5.2.1.02,6]decane-3,5-dione;2,3-dimethyl-7-oxabicyclo[2.2.1]heptane-2,3-dicarboxylic acid
CID 86676020
[(1S,2R,6S,7R)-2-methyl-3,5-dioxo-4,10-dioxatricyclo[5.2.1.02,6]decan-1-yl]methyl acetate
CID 10491135
(1S,2R,6S,7R)-2,6-dimethyl-10-oxatricyclo[5.2.1.02,6]decane-3,5-dione
CID 91586790
2-methoxy-3a,7a-dimethyl-4,5,6,7-tetrahydro-4,7-epoxyisoindole-1,3-dione
CID 121264047
[(1S,2R,3S,7S,8S,11S)-8-hydroxy-3,7,11-trimethyl-4,13-dioxo-5,12-dioxatetracyclo[6.6.0.01,11.03,7]tetradecan-2-yl] acetate
CID 10640733
(1,2-dihydroxy-5-oxocyclopentyl)methyl acetate
CID 130146422
CID 59906669
CID 59906669
(2-oxooxolan-3-yl)methyl acetate
CID 12039852
(3aS,4R,7S,7aR)-2-[3-[(3aS,4R,7S,7aR)-3a,7a-dimethyl-1,3-dioxo-4,5,6,7-tetrahydro-4,7-epoxyisoindol-2-yl]propyl]-3a,7a-dimethyl-4,5,6,7-tetrahydro-4,7-epoxyisoindole-1,3-dione
CID 102145861

Frequently Asked Questions

What is the IUPAC name of [(1R,2R,6S,7R)-6-methyl-5-oxo-4,10-dioxatricyclo[5.2.1.02,6]decan-2-yl]methyl acetate?
The IUPAC name of [(1R,2R,6S,7R)-6-methyl-5-oxo-4,10-dioxatricyclo[5.2.1.02,6]decan-2-yl]methyl acetate (CID 124837022) is [(1R,2R,6S,7R)-6-methyl-5-oxo-4,10-dioxatricyclo[5.2.1.02,6]decan-2-yl]methyl acetate.
What is the SMILES notation for [(1R,2R,6S,7R)-6-methyl-5-oxo-4,10-dioxatricyclo[5.2.1.02,6]decan-2-yl]methyl acetate?
The canonical SMILES for [(1R,2R,6S,7R)-6-methyl-5-oxo-4,10-dioxatricyclo[5.2.1.02,6]decan-2-yl]methyl acetate is CC(=O)OC[C@@]12COC(=O)[C@]1(C)[C@H]1CC[C@H]2O1.
What is the InChIKey of [(1R,2R,6S,7R)-6-methyl-5-oxo-4,10-dioxatricyclo[5.2.1.02,6]decan-2-yl]methyl acetate?
The InChIKey is XOAISGCLYXDAJW-LSKIRQOJSA-N. The full InChI is InChI=1S/C12H16O5/c1-7(13)15-5-12-6-16-10(14)11(12,2)8-3-4-9(12)17-8/h8-9H,3-6H2,1-2H3/t8-,9-,11+,12+/m1/s1.
What are the key properties of [(1R,2R,6S,7R)-6-methyl-5-oxo-4,10-dioxatricyclo[5.2.1.02,6]decan-2-yl]methyl acetate?
[(1R,2R,6S,7R)-6-methyl-5-oxo-4,10-dioxatricyclo[5.2.1.02,6]decan-2-yl]methyl acetate has a molecular weight of 240.25 g/mol, XLogP of 0.66, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,2R,6S,7R)-6-methyl-5-oxo-4,10-dioxatricyclo[5.2.1.02,6]decan-2-yl]methyl acetate is sourced from PubChem (CID 124837022), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).