(1S,2R,5S,6R,7R)-5-(methoxymethoxymethyl)tricyclo[5.2.1.02,6]dec-8-en-3-one

C13H18O3 — CID 11253036

IUPAC(1S,2R,5S,6R,7R)-5-(methoxymethoxymethyl)tricyclo[5.2.1.02,6]dec-8-en-3-one
SMILESCOCOC[C@H]1CC(=O)[C@H]2[C@@H]1[C@H]1C=C[C@@H]2C1
InChIInChI=1S/C13H18O3/c1-15-7-16-6-10-5-11(14)13-9-3-2-8(4-9)12(10)13/h2-3,8-10,12-13H,4-7H2,1H3/t8-,9+,10+,12+,13-/m0/s1
InChIKeyNATLPEGFJVKVCC-ZDHGETPDSA-N
MW222.28 g/mol
LogP1.63
Rot. Bonds4

About (1S,2R,5S,6R,7R)-5-(methoxymethoxymethyl)tricyclo[5.2.1.02,6]dec-8-en-3-one

(1S,2R,5S,6R,7R)-5-(methoxymethoxymethyl)tricyclo[5.2.1.02,6]dec-8-en-3-one (PubChem CID 11253036) has the molecular formula C13H18O3 and a molecular weight of 222.28 g/mol. Its IUPAC name is (1S,2R,5S,6R,7R)-5-(methoxymethoxymethyl)tricyclo[5.2.1.02,6]dec-8-en-3-one.

Molecular Properties

Compound Name(1S,2R,5S,6R,7R)-5-(methoxymethoxymethyl)tricyclo[5.2.1.02,6]dec-8-en-3-one
PubChem CID11253036
Molecular FormulaC13H18O3
Molecular Weight222.28 g/mol
Exact Mass222.13
IUPAC Name(1S,2R,5S,6R,7R)-5-(methoxymethoxymethyl)tricyclo[5.2.1.02,6]dec-8-en-3-one
SMILESCOCOC[C@H]1CC(=O)[C@H]2[C@@H]1[C@H]1C=C[C@@H]2C1
InChIInChI=1S/C13H18O3/c1-15-7-16-6-10-5-11(14)13-9-3-2-8(4-9)12(10)13/h2-3,8-10,12-13H,4-7H2,1H3/t8-,9+,10+,12+,13-/m0/s1
InChIKeyNATLPEGFJVKVCC-ZDHGETPDSA-N
XLogP1.63
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.28
LogP ≤ 51.63
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,3aS,3bR,6aS,7aS)-1-[3-(1,3-dioxan-2-yl)propyl]-4,4,6a-trimethyl-1,2,3,3a,3b,7a-hexahydrocyclopenta[a]pentalen-7-one
CID 162402218
2-[3-(Diethoxymethyl)-2-bicyclo[2.2.1]hept-5-enyl]acetaldehyde
CID 13044074
Cyclopentyloxymethyl bicyclo[2.2.1]hept-5-ene-2-carboxylate
CID 68161776
Cyclooctyloxymethyl bicyclo[2.2.1]hept-5-ene-2-carboxylate
CID 68161935
(1-Methylcyclopentyl)oxymethyl bicyclo[2.2.1]hept-5-ene-2-carboxylate
CID 68163415
Ethyl tricyclo[5.2.1.02,6]dec-8-ene-4-carboxylate
CID 91563735
Methyl tricyclo[5.2.1.02,6]dec-8-ene-4-carboxylate
CID 91806491
Methoxymethyl 2-(2-bicyclo[2.2.1]hept-5-enyl)propanoate
CID 140136415
Methyl tricyclo[5.2.1.02,6]dec-8-ene-3-carboxylate
CID 140517811
Cyclooctyloxymethyl 7-oxobicyclo[2.2.1]hept-5-ene-2-carboxylate
CID 175973733
1-[(1S,2R,3R,4R)-3-acetyl-7-(dimethoxymethyl)-2-bicyclo[2.2.1]hept-5-enyl]ethanone
CID 10491021
ethyl 2-[(1S,2R,3S,6S,7R)-5-oxo-3-tricyclo[5.2.1.02,6]dec-8-enyl]acetate
CID 10609740

Frequently Asked Questions

What is the IUPAC name of (1S,2R,5S,6R,7R)-5-(methoxymethoxymethyl)tricyclo[5.2.1.02,6]dec-8-en-3-one?
The IUPAC name of (1S,2R,5S,6R,7R)-5-(methoxymethoxymethyl)tricyclo[5.2.1.02,6]dec-8-en-3-one (CID 11253036) is (1S,2R,5S,6R,7R)-5-(methoxymethoxymethyl)tricyclo[5.2.1.02,6]dec-8-en-3-one.
What is the SMILES notation for (1S,2R,5S,6R,7R)-5-(methoxymethoxymethyl)tricyclo[5.2.1.02,6]dec-8-en-3-one?
The canonical SMILES for (1S,2R,5S,6R,7R)-5-(methoxymethoxymethyl)tricyclo[5.2.1.02,6]dec-8-en-3-one is COCOC[C@H]1CC(=O)[C@H]2[C@@H]1[C@H]1C=C[C@@H]2C1.
What is the InChIKey of (1S,2R,5S,6R,7R)-5-(methoxymethoxymethyl)tricyclo[5.2.1.02,6]dec-8-en-3-one?
The InChIKey is NATLPEGFJVKVCC-ZDHGETPDSA-N. The full InChI is InChI=1S/C13H18O3/c1-15-7-16-6-10-5-11(14)13-9-3-2-8(4-9)12(10)13/h2-3,8-10,12-13H,4-7H2,1H3/t8-,9+,10+,12+,13-/m0/s1.
What are the key properties of (1S,2R,5S,6R,7R)-5-(methoxymethoxymethyl)tricyclo[5.2.1.02,6]dec-8-en-3-one?
(1S,2R,5S,6R,7R)-5-(methoxymethoxymethyl)tricyclo[5.2.1.02,6]dec-8-en-3-one has a molecular weight of 222.28 g/mol, XLogP of 1.63, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2R,5S,6R,7R)-5-(methoxymethoxymethyl)tricyclo[5.2.1.02,6]dec-8-en-3-one is sourced from PubChem (CID 11253036), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).