(1R,4S,7S)-7-acetyl-1,3,3-trimethoxy-5-methylbicyclo[2.2.2]oct-5-en-2-one

C14H20O5 — CID 10849484

IUPAC(1R,4S,7S)-7-acetyl-1,3,3-trimethoxy-5-methylbicyclo[2.2.2]oct-5-en-2-one
SMILESCOC1(OC)C(=O)[C@@]2(OC)C=C(C)[C@@H]1C[C@@H]2C(C)=O
InChIInChI=1S/C14H20O5/c1-8-7-13(17-3)11(9(2)15)6-10(8)14(18-4,19-5)12(13)16/h7,10-11H,6H2,1-5H3/t10-,11+,13+/m0/s1
InChIKeyMPJKIJQLEOZXEY-DMDPSCGWSA-N
MW268.31 g/mol
LogP1.11
Rot. Bonds4

About (1R,4S,7S)-7-acetyl-1,3,3-trimethoxy-5-methylbicyclo[2.2.2]oct-5-en-2-one

(1R,4S,7S)-7-acetyl-1,3,3-trimethoxy-5-methylbicyclo[2.2.2]oct-5-en-2-one (PubChem CID 10849484) has the molecular formula C14H20O5 and a molecular weight of 268.31 g/mol. Its IUPAC name is (1R,4S,7S)-7-acetyl-1,3,3-trimethoxy-5-methylbicyclo[2.2.2]oct-5-en-2-one.

Molecular Properties

Compound Name(1R,4S,7S)-7-acetyl-1,3,3-trimethoxy-5-methylbicyclo[2.2.2]oct-5-en-2-one
PubChem CID10849484
Molecular FormulaC14H20O5
Molecular Weight268.31 g/mol
Exact Mass268.13
IUPAC Name(1R,4S,7S)-7-acetyl-1,3,3-trimethoxy-5-methylbicyclo[2.2.2]oct-5-en-2-one
SMILESCOC1(OC)C(=O)[C@@]2(OC)C=C(C)[C@@H]1C[C@@H]2C(C)=O
InChIInChI=1S/C14H20O5/c1-8-7-13(17-3)11(9(2)15)6-10(8)14(18-4,19-5)12(13)16/h7,10-11H,6H2,1-5H3/t10-,11+,13+/m0/s1
InChIKeyMPJKIJQLEOZXEY-DMDPSCGWSA-N
XLogP1.11
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.31
LogP ≤ 51.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (1R,4S,7S)-7-acetyl-1,3,3-trimethoxy-5-methylbicyclo[2.2.2]oct-5-en-2-one?
The IUPAC name of (1R,4S,7S)-7-acetyl-1,3,3-trimethoxy-5-methylbicyclo[2.2.2]oct-5-en-2-one (CID 10849484) is (1R,4S,7S)-7-acetyl-1,3,3-trimethoxy-5-methylbicyclo[2.2.2]oct-5-en-2-one.
What is the SMILES notation for (1R,4S,7S)-7-acetyl-1,3,3-trimethoxy-5-methylbicyclo[2.2.2]oct-5-en-2-one?
The canonical SMILES for (1R,4S,7S)-7-acetyl-1,3,3-trimethoxy-5-methylbicyclo[2.2.2]oct-5-en-2-one is COC1(OC)C(=O)[C@@]2(OC)C=C(C)[C@@H]1C[C@@H]2C(C)=O.
What is the InChIKey of (1R,4S,7S)-7-acetyl-1,3,3-trimethoxy-5-methylbicyclo[2.2.2]oct-5-en-2-one?
The InChIKey is MPJKIJQLEOZXEY-DMDPSCGWSA-N. The full InChI is InChI=1S/C14H20O5/c1-8-7-13(17-3)11(9(2)15)6-10(8)14(18-4,19-5)12(13)16/h7,10-11H,6H2,1-5H3/t10-,11+,13+/m0/s1.
What are the key properties of (1R,4S,7S)-7-acetyl-1,3,3-trimethoxy-5-methylbicyclo[2.2.2]oct-5-en-2-one?
(1R,4S,7S)-7-acetyl-1,3,3-trimethoxy-5-methylbicyclo[2.2.2]oct-5-en-2-one has a molecular weight of 268.31 g/mol, XLogP of 1.11, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,4S,7S)-7-acetyl-1,3,3-trimethoxy-5-methylbicyclo[2.2.2]oct-5-en-2-one is sourced from PubChem (CID 10849484), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).