(1S,6S,7S)-2-(methoxymethoxymethyl)-6-methyl-8-oxatricyclo[5.2.2.01,6]undec-2-ene

C14H22O3 — CID 44521740

IUPAC(1S,6S,7S)-2-(methoxymethoxymethyl)-6-methyl-8-oxatricyclo[5.2.2.01,6]undec-2-ene
SMILESCOCOCC1=CCC[C@]2(C)[C@@H]3CC[C@]12CO3
InChIInChI=1S/C14H22O3/c1-13-6-3-4-11(8-16-10-15-2)14(13)7-5-12(13)17-9-14/h4,12H,3,5-10H2,1-2H3/t12-,13+,14-/m0/s1
InChIKeyCXLCWMOTPKRUOE-MJBXVCDLSA-N
MW238.33 g/mol
LogP2.51
Rot. Bonds4

About (1S,6S,7S)-2-(methoxymethoxymethyl)-6-methyl-8-oxatricyclo[5.2.2.01,6]undec-2-ene

(1S,6S,7S)-2-(methoxymethoxymethyl)-6-methyl-8-oxatricyclo[5.2.2.01,6]undec-2-ene (PubChem CID 44521740) has the molecular formula C14H22O3 and a molecular weight of 238.33 g/mol. Its IUPAC name is (1S,6S,7S)-2-(methoxymethoxymethyl)-6-methyl-8-oxatricyclo[5.2.2.01,6]undec-2-ene.

Molecular Properties

Compound Name(1S,6S,7S)-2-(methoxymethoxymethyl)-6-methyl-8-oxatricyclo[5.2.2.01,6]undec-2-ene
PubChem CID44521740
Molecular FormulaC14H22O3
Molecular Weight238.33 g/mol
Exact Mass238.16
IUPAC Name(1S,6S,7S)-2-(methoxymethoxymethyl)-6-methyl-8-oxatricyclo[5.2.2.01,6]undec-2-ene
SMILESCOCOCC1=CCC[C@]2(C)[C@@H]3CC[C@]12CO3
InChIInChI=1S/C14H22O3/c1-13-6-3-4-11(8-16-10-15-2)14(13)7-5-12(13)17-9-14/h4,12H,3,5-10H2,1-2H3/t12-,13+,14-/m0/s1
InChIKeyCXLCWMOTPKRUOE-MJBXVCDLSA-N
XLogP2.51
TPSA27.69 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 ≤ 52.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(1R,7R,10R,12S,13S,14S)-12-methyl-2,9,11-trioxatetracyclo[5.5.2.04,13.010,14]tetradec-4-ene
CID 10679881
(1R,3S,5S,8R,9S,10S,11S,13R)-6-methyl-2,4,14-trioxapentacyclo[6.5.1.03,11.05,10.09,13]tetradec-6-ene
CID 10750780
(1S,2S,7S,9R)-2-(methoxymethoxymethyl)-1,5-dimethyl-12-methylidene-8-oxatricyclo[7.2.1.02,7]dodec-5-ene
CID 10901935
(1S,2R,7R,9R)-2-(methoxymethoxymethyl)-1,5-dimethyl-12-methylidene-8-oxatricyclo[7.2.1.02,7]dodec-5-ene
CID 11808037
[(1S,6S,7S)-6-methyl-8-oxatricyclo[5.2.2.01,6]undec-2-en-2-yl]methanol
CID 44521741
(1R,6S,7R)-2-(methoxymethoxymethyl)-6-methyl-8-oxatricyclo[5.2.2.01,6]undec-2-ene
CID 46245444
[(1R,6S,7R)-6-methyl-8-oxatricyclo[5.2.2.01,6]undec-2-en-2-yl]methanol
CID 46245445
(11'S,12'R,15'S,16'S)-11',15'-bis(methoxymethoxy)-16'-methylspiro[1,3-dioxolane-2,6'-tetracyclo[9.7.0.03,8.012,16]octadeca-1(18),2-diene]
CID 54578510
(6-Methyl-8-oxatricyclo[5.2.2.01,6]undec-2-en-2-yl)methanol
CID 75041661
2',2',6-Trimethyl-6a-(trideuteriomethoxy)spiro[1,3,3a,4-tetrahydropentalene-2,5'-1,3-dioxane]
CID 100985828
6a-Methoxy-2',2',6-trimethylspiro[1,3,3a,4-tetrahydropentalene-2,5'-1,3-dioxane]
CID 100985847
(8'S,11'S,12'R,15'S,16'S)-11',15'-bis(methoxymethoxy)-16'-methylspiro[1,3-dioxolane-2,6'-tetracyclo[9.7.0.03,8.012,16]octadeca-1(18),2-diene]
CID 101793586

Frequently Asked Questions

What is the IUPAC name of (1S,6S,7S)-2-(methoxymethoxymethyl)-6-methyl-8-oxatricyclo[5.2.2.01,6]undec-2-ene?
The IUPAC name of (1S,6S,7S)-2-(methoxymethoxymethyl)-6-methyl-8-oxatricyclo[5.2.2.01,6]undec-2-ene (CID 44521740) is (1S,6S,7S)-2-(methoxymethoxymethyl)-6-methyl-8-oxatricyclo[5.2.2.01,6]undec-2-ene.
What is the SMILES notation for (1S,6S,7S)-2-(methoxymethoxymethyl)-6-methyl-8-oxatricyclo[5.2.2.01,6]undec-2-ene?
The canonical SMILES for (1S,6S,7S)-2-(methoxymethoxymethyl)-6-methyl-8-oxatricyclo[5.2.2.01,6]undec-2-ene is COCOCC1=CCC[C@]2(C)[C@@H]3CC[C@]12CO3.
What is the InChIKey of (1S,6S,7S)-2-(methoxymethoxymethyl)-6-methyl-8-oxatricyclo[5.2.2.01,6]undec-2-ene?
The InChIKey is CXLCWMOTPKRUOE-MJBXVCDLSA-N. The full InChI is InChI=1S/C14H22O3/c1-13-6-3-4-11(8-16-10-15-2)14(13)7-5-12(13)17-9-14/h4,12H,3,5-10H2,1-2H3/t12-,13+,14-/m0/s1.
What are the key properties of (1S,6S,7S)-2-(methoxymethoxymethyl)-6-methyl-8-oxatricyclo[5.2.2.01,6]undec-2-ene?
(1S,6S,7S)-2-(methoxymethoxymethyl)-6-methyl-8-oxatricyclo[5.2.2.01,6]undec-2-ene has a molecular weight of 238.33 g/mol, XLogP of 2.51, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,6S,7S)-2-(methoxymethoxymethyl)-6-methyl-8-oxatricyclo[5.2.2.01,6]undec-2-ene is sourced from PubChem (CID 44521740), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).