(1S,4S,7S)-5,7-diacetyl-3,3-dimethoxybicyclo[2.2.2]oct-5-en-2-one

C14H18O5 — CID 10801695

IUPAC(1S,4S,7S)-5,7-diacetyl-3,3-dimethoxybicyclo[2.2.2]oct-5-en-2-one
SMILESCOC1(OC)C(=O)[C@H]2C=C(C(C)=O)[C@@H]1C[C@@H]2C(C)=O
InChIInChI=1S/C14H18O5/c1-7(15)9-6-12-10(8(2)16)5-11(9)13(17)14(12,18-3)19-4/h5,9,11-12H,6H2,1-4H3/t9-,11+,12+/m1/s1
InChIKeyKNQBSEVPHRETIA-USWWRNFRSA-N
MW266.29 g/mol
LogP0.91
Rot. Bonds4

About (1S,4S,7S)-5,7-diacetyl-3,3-dimethoxybicyclo[2.2.2]oct-5-en-2-one

(1S,4S,7S)-5,7-diacetyl-3,3-dimethoxybicyclo[2.2.2]oct-5-en-2-one (PubChem CID 10801695) has the molecular formula C14H18O5 and a molecular weight of 266.29 g/mol. Its IUPAC name is (1S,4S,7S)-5,7-diacetyl-3,3-dimethoxybicyclo[2.2.2]oct-5-en-2-one.

Molecular Properties

Compound Name(1S,4S,7S)-5,7-diacetyl-3,3-dimethoxybicyclo[2.2.2]oct-5-en-2-one
PubChem CID10801695
Molecular FormulaC14H18O5
Molecular Weight266.29 g/mol
Exact Mass266.12
IUPAC Name(1S,4S,7S)-5,7-diacetyl-3,3-dimethoxybicyclo[2.2.2]oct-5-en-2-one
SMILESCOC1(OC)C(=O)[C@H]2C=C(C(C)=O)[C@@H]1C[C@@H]2C(C)=O
InChIInChI=1S/C14H18O5/c1-7(15)9-6-12-10(8(2)16)5-11(9)13(17)14(12,18-3)19-4/h5,9,11-12H,6H2,1-4H3/t9-,11+,12+/m1/s1
InChIKeyKNQBSEVPHRETIA-USWWRNFRSA-N
XLogP0.91
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.29
LogP ≤ 50.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (1S,4S,7S)-5,7-diacetyl-3,3-dimethoxybicyclo[2.2.2]oct-5-en-2-one?
The IUPAC name of (1S,4S,7S)-5,7-diacetyl-3,3-dimethoxybicyclo[2.2.2]oct-5-en-2-one (CID 10801695) is (1S,4S,7S)-5,7-diacetyl-3,3-dimethoxybicyclo[2.2.2]oct-5-en-2-one.
What is the SMILES notation for (1S,4S,7S)-5,7-diacetyl-3,3-dimethoxybicyclo[2.2.2]oct-5-en-2-one?
The canonical SMILES for (1S,4S,7S)-5,7-diacetyl-3,3-dimethoxybicyclo[2.2.2]oct-5-en-2-one is COC1(OC)C(=O)[C@H]2C=C(C(C)=O)[C@@H]1C[C@@H]2C(C)=O.
What is the InChIKey of (1S,4S,7S)-5,7-diacetyl-3,3-dimethoxybicyclo[2.2.2]oct-5-en-2-one?
The InChIKey is KNQBSEVPHRETIA-USWWRNFRSA-N. The full InChI is InChI=1S/C14H18O5/c1-7(15)9-6-12-10(8(2)16)5-11(9)13(17)14(12,18-3)19-4/h5,9,11-12H,6H2,1-4H3/t9-,11+,12+/m1/s1.
What are the key properties of (1S,4S,7S)-5,7-diacetyl-3,3-dimethoxybicyclo[2.2.2]oct-5-en-2-one?
(1S,4S,7S)-5,7-diacetyl-3,3-dimethoxybicyclo[2.2.2]oct-5-en-2-one has a molecular weight of 266.29 g/mol, XLogP of 0.91, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,4S,7S)-5,7-diacetyl-3,3-dimethoxybicyclo[2.2.2]oct-5-en-2-one is sourced from PubChem (CID 10801695), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).