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

C12H16O5 — CID 76764611

IUPAC[(1S,2S,6S,7R)-6-methyl-5-oxo-4,10-dioxatricyclo[5.2.1.02,6]decan-1-yl]methyl acetate
SMILESCC(=O)OC[C@@]12CC[C@@H](O1)[C@@]1(C)C(=O)OC[C@@H]21
InChIInChI=1S/C12H16O5/c1-7(13)16-6-12-4-3-9(17-12)11(2)8(12)5-15-10(11)14/h8-9H,3-6H2,1-2H3/t8-,9-,11+,12-/m1/s1
InChIKeySRBDXHBBLFQNBQ-PKZYVASSSA-N
MW240.25 g/mol
LogP0.66
Rot. Bonds2

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

[(1S,2S,6S,7R)-6-methyl-5-oxo-4,10-dioxatricyclo[5.2.1.02,6]decan-1-yl]methyl acetate (PubChem CID 76764611) has the molecular formula C12H16O5 and a molecular weight of 240.25 g/mol. Its IUPAC name is [(1S,2S,6S,7R)-6-methyl-5-oxo-4,10-dioxatricyclo[5.2.1.02,6]decan-1-yl]methyl acetate.

Molecular Properties

Compound Name[(1S,2S,6S,7R)-6-methyl-5-oxo-4,10-dioxatricyclo[5.2.1.02,6]decan-1-yl]methyl acetate
PubChem CID76764611
Molecular FormulaC12H16O5
Molecular Weight240.25 g/mol
Exact Mass240.10
IUPAC Name[(1S,2S,6S,7R)-6-methyl-5-oxo-4,10-dioxatricyclo[5.2.1.02,6]decan-1-yl]methyl acetate
SMILESCC(=O)OC[C@@]12CC[C@@H](O1)[C@@]1(C)C(=O)OC[C@@H]21
InChIInChI=1S/C12H16O5/c1-7(13)16-6-12-4-3-9(17-12)11(2)8(12)5-15-10(11)14/h8-9H,3-6H2,1-2H3/t8-,9-,11+,12-/m1/s1
InChIKeySRBDXHBBLFQNBQ-PKZYVASSSA-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

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Frequently Asked Questions

What is the IUPAC name of [(1S,2S,6S,7R)-6-methyl-5-oxo-4,10-dioxatricyclo[5.2.1.02,6]decan-1-yl]methyl acetate?
The IUPAC name of [(1S,2S,6S,7R)-6-methyl-5-oxo-4,10-dioxatricyclo[5.2.1.02,6]decan-1-yl]methyl acetate (CID 76764611) is [(1S,2S,6S,7R)-6-methyl-5-oxo-4,10-dioxatricyclo[5.2.1.02,6]decan-1-yl]methyl acetate.
What is the SMILES notation for [(1S,2S,6S,7R)-6-methyl-5-oxo-4,10-dioxatricyclo[5.2.1.02,6]decan-1-yl]methyl acetate?
The canonical SMILES for [(1S,2S,6S,7R)-6-methyl-5-oxo-4,10-dioxatricyclo[5.2.1.02,6]decan-1-yl]methyl acetate is CC(=O)OC[C@@]12CC[C@@H](O1)[C@@]1(C)C(=O)OC[C@@H]21.
What is the InChIKey of [(1S,2S,6S,7R)-6-methyl-5-oxo-4,10-dioxatricyclo[5.2.1.02,6]decan-1-yl]methyl acetate?
The InChIKey is SRBDXHBBLFQNBQ-PKZYVASSSA-N. The full InChI is InChI=1S/C12H16O5/c1-7(13)16-6-12-4-3-9(17-12)11(2)8(12)5-15-10(11)14/h8-9H,3-6H2,1-2H3/t8-,9-,11+,12-/m1/s1.
What are the key properties of [(1S,2S,6S,7R)-6-methyl-5-oxo-4,10-dioxatricyclo[5.2.1.02,6]decan-1-yl]methyl acetate?
[(1S,2S,6S,7R)-6-methyl-5-oxo-4,10-dioxatricyclo[5.2.1.02,6]decan-1-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 [(1S,2S,6S,7R)-6-methyl-5-oxo-4,10-dioxatricyclo[5.2.1.02,6]decan-1-yl]methyl acetate is sourced from PubChem (CID 76764611), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).