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

C13H20O3 — CID 10799174

IUPAC(1R,5S,8S)-8-(2,2-dimethoxyethyl)-1-methylbicyclo[3.2.1]oct-6-en-2-one
SMILESCOC(C[C@H]1[C@@H]2C=C[C@@]1(C)C(=O)CC2)OC
InChIInChI=1S/C13H20O3/c1-13-7-6-9(4-5-11(13)14)10(13)8-12(15-2)16-3/h6-7,9-10,12H,4-5,8H2,1-3H3/t9-,10-,13+/m0/s1
InChIKeyXYSMAHRGWNPECJ-OUJBWJOFSA-N
MW224.30 g/mol
LogP2.17
Rot. Bonds4

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

(1R,5S,8S)-8-(2,2-dimethoxyethyl)-1-methylbicyclo[3.2.1]oct-6-en-2-one (PubChem CID 10799174) has the molecular formula C13H20O3 and a molecular weight of 224.30 g/mol. Its IUPAC name is (1R,5S,8S)-8-(2,2-dimethoxyethyl)-1-methylbicyclo[3.2.1]oct-6-en-2-one.

Molecular Properties

Compound Name(1R,5S,8S)-8-(2,2-dimethoxyethyl)-1-methylbicyclo[3.2.1]oct-6-en-2-one
PubChem CID10799174
Molecular FormulaC13H20O3
Molecular Weight224.30 g/mol
Exact Mass224.14
IUPAC Name(1R,5S,8S)-8-(2,2-dimethoxyethyl)-1-methylbicyclo[3.2.1]oct-6-en-2-one
SMILESCOC(C[C@H]1[C@@H]2C=C[C@@]1(C)C(=O)CC2)OC
InChIInChI=1S/C13H20O3/c1-13-7-6-9(4-5-11(13)14)10(13)8-12(15-2)16-3/h6-7,9-10,12H,4-5,8H2,1-3H3/t9-,10-,13+/m0/s1
InChIKeyXYSMAHRGWNPECJ-OUJBWJOFSA-N
XLogP2.17
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.30
LogP ≤ 52.17
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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Related Compounds

(2S,3S,4R,6S)-4-(methoxymethoxymethyl)-3-methyl-6-(3-methylbut-2-enyl)-3-(4-methylpent-3-enyl)-2-(2-methylpropanoyl)-2-prop-2-enylcyclohexan-1-one
CID 45112539
2-(3,3-Dimethoxypropyl)-2-methyl-5-prop-1-en-2-ylcyclohex-3-en-1-one
CID 134987880
(2S,3S,4R,6S)-4-(methoxymethoxymethyl)-3-methyl-6-(3-methylbut-2-enyl)-3-(4-methylpent-3-enyl)-2-(2-methylpropanoyl)cyclohexan-1-one
CID 135071933
(1R,4S,7S)-7-(2,2-dimethoxyethyl)-1-methylbicyclo[2.2.1]hept-5-en-2-one
CID 10798507
(1R,4R,5S,8S)-8-(dimethoxymethyl)-4-methylbicyclo[3.2.1]oct-6-en-2-one
CID 10846124
(1R,3S,5S,8S)-8-(2,2-dimethoxyethyl)-1,3-dimethylbicyclo[3.2.1]oct-6-en-2-one
CID 10847538
(1R,5S,8S)-8-(dimethoxymethyl)bicyclo[3.2.1]oct-6-en-2-one
CID 11041675
1-[(1S,2S,3R,4R)-2-[3-(methoxymethoxy)propyl]-3-methyl-2-bicyclo[2.2.1]hept-5-enyl]ethanone
CID 11128790
1-[(1R,2R,4aS,8aR)-1,2-dimethyl-4a,5,6,7,8,8a-hexahydro-2H-naphthalen-1-yl]-3,3-dimethoxypropan-1-one
CID 11129699
trans-(2R,3R)-2-(4,4-dimethoxybutyl)-3-[(E)-prop-1-enyl]cyclohexan-1-one
CID 11172837
(3R)-2-(4,4-dimethoxybutyl)-3-[(E)-oct-1-enyl]cyclohexan-1-one
CID 11324798
1-[(1S,2R,3R,4R)-3-(2,2-dimethoxyethyl)-2-bicyclo[2.2.2]oct-5-enyl]ethanone
CID 13040127

Frequently Asked Questions

What is the IUPAC name of (1R,5S,8S)-8-(2,2-dimethoxyethyl)-1-methylbicyclo[3.2.1]oct-6-en-2-one?
The IUPAC name of (1R,5S,8S)-8-(2,2-dimethoxyethyl)-1-methylbicyclo[3.2.1]oct-6-en-2-one (CID 10799174) is (1R,5S,8S)-8-(2,2-dimethoxyethyl)-1-methylbicyclo[3.2.1]oct-6-en-2-one.
What is the SMILES notation for (1R,5S,8S)-8-(2,2-dimethoxyethyl)-1-methylbicyclo[3.2.1]oct-6-en-2-one?
The canonical SMILES for (1R,5S,8S)-8-(2,2-dimethoxyethyl)-1-methylbicyclo[3.2.1]oct-6-en-2-one is COC(C[C@H]1[C@@H]2C=C[C@@]1(C)C(=O)CC2)OC.
What is the InChIKey of (1R,5S,8S)-8-(2,2-dimethoxyethyl)-1-methylbicyclo[3.2.1]oct-6-en-2-one?
The InChIKey is XYSMAHRGWNPECJ-OUJBWJOFSA-N. The full InChI is InChI=1S/C13H20O3/c1-13-7-6-9(4-5-11(13)14)10(13)8-12(15-2)16-3/h6-7,9-10,12H,4-5,8H2,1-3H3/t9-,10-,13+/m0/s1.
What are the key properties of (1R,5S,8S)-8-(2,2-dimethoxyethyl)-1-methylbicyclo[3.2.1]oct-6-en-2-one?
(1R,5S,8S)-8-(2,2-dimethoxyethyl)-1-methylbicyclo[3.2.1]oct-6-en-2-one has a molecular weight of 224.30 g/mol, XLogP of 2.17, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,5S,8S)-8-(2,2-dimethoxyethyl)-1-methylbicyclo[3.2.1]oct-6-en-2-one is sourced from PubChem (CID 10799174), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).