(1R,3S,5S,8S)-8-(2,2-dimethoxyethyl)-1,3-dimethylbicyclo[3.2.1]oct-6-en-2-one

C14H22O3 — CID 10847538

IUPAC(1R,3S,5S,8S)-8-(2,2-dimethoxyethyl)-1,3-dimethylbicyclo[3.2.1]oct-6-en-2-one
SMILESCOC(C[C@H]1[C@@H]2C=C[C@@]1(C)C(=O)[C@@H](C)C2)OC
InChIInChI=1S/C14H22O3/c1-9-7-10-5-6-14(2,13(9)15)11(10)8-12(16-3)17-4/h5-6,9-12H,7-8H2,1-4H3/t9-,10+,11-,14+/m0/s1
InChIKeyZEFDMHNLFMGADJ-BBGACYKPSA-N
MW238.33 g/mol
LogP2.41
Rot. Bonds4

About (1R,3S,5S,8S)-8-(2,2-dimethoxyethyl)-1,3-dimethylbicyclo[3.2.1]oct-6-en-2-one

(1R,3S,5S,8S)-8-(2,2-dimethoxyethyl)-1,3-dimethylbicyclo[3.2.1]oct-6-en-2-one (PubChem CID 10847538) has the molecular formula C14H22O3 and a molecular weight of 238.33 g/mol. Its IUPAC name is (1R,3S,5S,8S)-8-(2,2-dimethoxyethyl)-1,3-dimethylbicyclo[3.2.1]oct-6-en-2-one.

Molecular Properties

Compound Name(1R,3S,5S,8S)-8-(2,2-dimethoxyethyl)-1,3-dimethylbicyclo[3.2.1]oct-6-en-2-one
PubChem CID10847538
Molecular FormulaC14H22O3
Molecular Weight238.33 g/mol
Exact Mass238.16
IUPAC Name(1R,3S,5S,8S)-8-(2,2-dimethoxyethyl)-1,3-dimethylbicyclo[3.2.1]oct-6-en-2-one
SMILESCOC(C[C@H]1[C@@H]2C=C[C@@]1(C)C(=O)[C@@H](C)C2)OC
InChIInChI=1S/C14H22O3/c1-9-7-10-5-6-14(2,13(9)15)11(10)8-12(16-3)17-4/h5-6,9-12H,7-8H2,1-4H3/t9-,10+,11-,14+/m0/s1
InChIKeyZEFDMHNLFMGADJ-BBGACYKPSA-N
XLogP2.41
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.33
LogP ≤ 52.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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,3S,5S,8S)-8-(2,2-dimethoxyethyl)-1,3-dimethylbicyclo[3.2.1]oct-6-en-2-one?
The IUPAC name of (1R,3S,5S,8S)-8-(2,2-dimethoxyethyl)-1,3-dimethylbicyclo[3.2.1]oct-6-en-2-one (CID 10847538) is (1R,3S,5S,8S)-8-(2,2-dimethoxyethyl)-1,3-dimethylbicyclo[3.2.1]oct-6-en-2-one.
What is the SMILES notation for (1R,3S,5S,8S)-8-(2,2-dimethoxyethyl)-1,3-dimethylbicyclo[3.2.1]oct-6-en-2-one?
The canonical SMILES for (1R,3S,5S,8S)-8-(2,2-dimethoxyethyl)-1,3-dimethylbicyclo[3.2.1]oct-6-en-2-one is COC(C[C@H]1[C@@H]2C=C[C@@]1(C)C(=O)[C@@H](C)C2)OC.
What is the InChIKey of (1R,3S,5S,8S)-8-(2,2-dimethoxyethyl)-1,3-dimethylbicyclo[3.2.1]oct-6-en-2-one?
The InChIKey is ZEFDMHNLFMGADJ-BBGACYKPSA-N. The full InChI is InChI=1S/C14H22O3/c1-9-7-10-5-6-14(2,13(9)15)11(10)8-12(16-3)17-4/h5-6,9-12H,7-8H2,1-4H3/t9-,10+,11-,14+/m0/s1.
What are the key properties of (1R,3S,5S,8S)-8-(2,2-dimethoxyethyl)-1,3-dimethylbicyclo[3.2.1]oct-6-en-2-one?
(1R,3S,5S,8S)-8-(2,2-dimethoxyethyl)-1,3-dimethylbicyclo[3.2.1]oct-6-en-2-one has a molecular weight of 238.33 g/mol, XLogP of 2.41, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,3S,5S,8S)-8-(2,2-dimethoxyethyl)-1,3-dimethylbicyclo[3.2.1]oct-6-en-2-one is sourced from PubChem (CID 10847538), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).