(1S,2S,7S,9R)-2-(methoxymethoxymethyl)-1,5-dimethyl-12-methylidene-8-oxatricyclo[7.2.1.02,7]dodec-5-ene

C17H26O3 — CID 10901935

IUPAC(1S,2S,7S,9R)-2-(methoxymethoxymethyl)-1,5-dimethyl-12-methylidene-8-oxatricyclo[7.2.1.02,7]dodec-5-ene
SMILESC=C1[C@H]2CC[C@]1(C)[C@]1(COCOC)CCC(C)=C[C@@H]1O2
InChIInChI=1S/C17H26O3/c1-12-5-8-17(10-19-11-18-4)15(9-12)20-14-6-7-16(17,3)13(14)2/h9,14-15H,2,5-8,10-11H2,1,3-4H3/t14-,15+,16+,17+/m1/s1
InChIKeyJTRGLBRJZNHUJZ-QZWWFDLISA-N
MW278.39 g/mol
LogP3.46
Rot. Bonds4

About (1S,2S,7S,9R)-2-(methoxymethoxymethyl)-1,5-dimethyl-12-methylidene-8-oxatricyclo[7.2.1.02,7]dodec-5-ene

(1S,2S,7S,9R)-2-(methoxymethoxymethyl)-1,5-dimethyl-12-methylidene-8-oxatricyclo[7.2.1.02,7]dodec-5-ene (PubChem CID 10901935) has the molecular formula C17H26O3 and a molecular weight of 278.39 g/mol. Its IUPAC name is (1S,2S,7S,9R)-2-(methoxymethoxymethyl)-1,5-dimethyl-12-methylidene-8-oxatricyclo[7.2.1.02,7]dodec-5-ene.

Molecular Properties

Compound Name(1S,2S,7S,9R)-2-(methoxymethoxymethyl)-1,5-dimethyl-12-methylidene-8-oxatricyclo[7.2.1.02,7]dodec-5-ene
PubChem CID10901935
Molecular FormulaC17H26O3
Molecular Weight278.39 g/mol
Exact Mass278.19
IUPAC Name(1S,2S,7S,9R)-2-(methoxymethoxymethyl)-1,5-dimethyl-12-methylidene-8-oxatricyclo[7.2.1.02,7]dodec-5-ene
SMILESC=C1[C@H]2CC[C@]1(C)[C@]1(COCOC)CCC(C)=C[C@@H]1O2
InChIInChI=1S/C17H26O3/c1-12-5-8-17(10-19-11-18-4)15(9-12)20-14-6-7-16(17,3)13(14)2/h9,14-15H,2,5-8,10-11H2,1,3-4H3/t14-,15+,16+,17+/m1/s1
InChIKeyJTRGLBRJZNHUJZ-QZWWFDLISA-N
XLogP3.46
TPSA27.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.39
LogP ≤ 53.46
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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Frequently Asked Questions

What is the IUPAC name of (1S,2S,7S,9R)-2-(methoxymethoxymethyl)-1,5-dimethyl-12-methylidene-8-oxatricyclo[7.2.1.02,7]dodec-5-ene?
The IUPAC name of (1S,2S,7S,9R)-2-(methoxymethoxymethyl)-1,5-dimethyl-12-methylidene-8-oxatricyclo[7.2.1.02,7]dodec-5-ene (CID 10901935) is (1S,2S,7S,9R)-2-(methoxymethoxymethyl)-1,5-dimethyl-12-methylidene-8-oxatricyclo[7.2.1.02,7]dodec-5-ene.
What is the SMILES notation for (1S,2S,7S,9R)-2-(methoxymethoxymethyl)-1,5-dimethyl-12-methylidene-8-oxatricyclo[7.2.1.02,7]dodec-5-ene?
The canonical SMILES for (1S,2S,7S,9R)-2-(methoxymethoxymethyl)-1,5-dimethyl-12-methylidene-8-oxatricyclo[7.2.1.02,7]dodec-5-ene is C=C1[C@H]2CC[C@]1(C)[C@]1(COCOC)CCC(C)=C[C@@H]1O2.
What is the InChIKey of (1S,2S,7S,9R)-2-(methoxymethoxymethyl)-1,5-dimethyl-12-methylidene-8-oxatricyclo[7.2.1.02,7]dodec-5-ene?
The InChIKey is JTRGLBRJZNHUJZ-QZWWFDLISA-N. The full InChI is InChI=1S/C17H26O3/c1-12-5-8-17(10-19-11-18-4)15(9-12)20-14-6-7-16(17,3)13(14)2/h9,14-15H,2,5-8,10-11H2,1,3-4H3/t14-,15+,16+,17+/m1/s1.
What are the key properties of (1S,2S,7S,9R)-2-(methoxymethoxymethyl)-1,5-dimethyl-12-methylidene-8-oxatricyclo[7.2.1.02,7]dodec-5-ene?
(1S,2S,7S,9R)-2-(methoxymethoxymethyl)-1,5-dimethyl-12-methylidene-8-oxatricyclo[7.2.1.02,7]dodec-5-ene has a molecular weight of 278.39 g/mol, XLogP of 3.46, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2S,7S,9R)-2-(methoxymethoxymethyl)-1,5-dimethyl-12-methylidene-8-oxatricyclo[7.2.1.02,7]dodec-5-ene is sourced from PubChem (CID 10901935), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).