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

C20H32O5 — CID 11245112

IUPAC(1S,2R,5S,6S,7R)-5,6-bis(1-ethoxyethoxymethyl)tricyclo[5.2.1.02,6]dec-8-en-3-one
SMILESCCOC(C)OC[C@H]1CC(=O)[C@@H]2[C@@H]3C=C[C@@H](C3)[C@]12COC(C)OCC
InChIInChI=1S/C20H32O5/c1-5-22-13(3)24-11-17-10-18(21)19-15-7-8-16(9-15)20(17,19)12-25-14(4)23-6-2/h7-8,13-17,19H,5-6,9-12H2,1-4H3/t13?,14?,15-,16+,17-,19+,20-/m1/s1
InChIKeyUVKIDJUGBTZVMZ-QBDDWJOXSA-N
MW352.47 g/mol
LogP3.18
Rot. Bonds10

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

(1S,2R,5S,6S,7R)-5,6-bis(1-ethoxyethoxymethyl)tricyclo[5.2.1.02,6]dec-8-en-3-one (PubChem CID 11245112) has the molecular formula C20H32O5 and a molecular weight of 352.47 g/mol. Its IUPAC name is (1S,2R,5S,6S,7R)-5,6-bis(1-ethoxyethoxymethyl)tricyclo[5.2.1.02,6]dec-8-en-3-one.

Molecular Properties

Compound Name(1S,2R,5S,6S,7R)-5,6-bis(1-ethoxyethoxymethyl)tricyclo[5.2.1.02,6]dec-8-en-3-one
PubChem CID11245112
Molecular FormulaC20H32O5
Molecular Weight352.47 g/mol
Exact Mass352.22
IUPAC Name(1S,2R,5S,6S,7R)-5,6-bis(1-ethoxyethoxymethyl)tricyclo[5.2.1.02,6]dec-8-en-3-one
SMILESCCOC(C)OC[C@H]1CC(=O)[C@@H]2[C@@H]3C=C[C@@H](C3)[C@]12COC(C)OCC
InChIInChI=1S/C20H32O5/c1-5-22-13(3)24-11-17-10-18(21)19-15-7-8-16(9-15)20(17,19)12-25-14(4)23-6-2/h7-8,13-17,19H,5-6,9-12H2,1-4H3/t13?,14?,15-,16+,17-,19+,20-/m1/s1
InChIKeyUVKIDJUGBTZVMZ-QBDDWJOXSA-N
XLogP3.18
TPSA53.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.47
LogP ≤ 53.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (1S,2R,5S,6S,7R)-5,6-bis(1-ethoxyethoxymethyl)tricyclo[5.2.1.02,6]dec-8-en-3-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(3R,3aR,6aS)-3-[2-(1,3-dioxolan-2-yl)ethyl]-4,4,6a-trimethyl-3,3a-dihydro-2H-pentalen-1-one
CID 162402217
(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
(1'S,5'S,8'S)-5,5-dimethylspiro[1,3-dioxane-2,10'-tricyclo[6.3.0.01,5]undec-3-ene]-2'-one
CID 21587959
(1R,2R,3S,4S,7R,8S)-3-(5,5-dimethyl-1,3-dioxan-2-yl)tetracyclo[6.3.0.02,4.03,7]undec-10-en-5-one
CID 11108560
1-[(1S,2S,3R,4R)-2-[3-(methoxymethoxy)propyl]-3-methyl-2-bicyclo[2.2.1]hept-5-enyl]ethanone
CID 11128790
(1R,2S,4S,5S,6S,7S)-5-(methoxymethoxymethyl)-4-methyltricyclo[5.2.1.02,6]dec-8-en-3-one
CID 11149069
(1S,2R,5R,6S,7R)-5-(methoxymethoxymethyl)-5-[[(1R,2R,5R)-2-[3-(methoxymethoxy)prop-1-en-2-yl]-5-methylcyclopentyl]methyl]tricyclo[5.2.1.02,6]dec-8-en-3-one
CID 11247107
(1S,2R,5S,6R,7R)-5-(methoxymethoxymethyl)tricyclo[5.2.1.02,6]dec-8-en-3-one
CID 11253036
[(1R,2S,3S,8R,10R,11S)-6,9-dioxo-5-oxatetracyclo[9.2.1.02,10.03,8]tetradec-12-en-2-yl]methyl acetate
CID 11460473
(3aS,3bR,6aS,7aR)-6a-(5,5-dimethyl-1,3-dioxan-2-yl)-3a,3b,4,6,7,7a-hexahydro-3H-cyclopenta[a]pentalen-5-one
CID 11747823
5,5-Dimethylspiro[1,3-dioxane-2,10'-tricyclo[6.3.0.01,5]undec-3-ene]-2'-one
CID 15353157
(1S,3R,4R)-7-(dimethoxymethyl)-3-hexylbicyclo[2.2.1]hept-5-en-2-one
CID 21634500

Frequently Asked Questions

What is the IUPAC name of (1S,2R,5S,6S,7R)-5,6-bis(1-ethoxyethoxymethyl)tricyclo[5.2.1.02,6]dec-8-en-3-one?
The IUPAC name of (1S,2R,5S,6S,7R)-5,6-bis(1-ethoxyethoxymethyl)tricyclo[5.2.1.02,6]dec-8-en-3-one (CID 11245112) is (1S,2R,5S,6S,7R)-5,6-bis(1-ethoxyethoxymethyl)tricyclo[5.2.1.02,6]dec-8-en-3-one.
What is the SMILES notation for (1S,2R,5S,6S,7R)-5,6-bis(1-ethoxyethoxymethyl)tricyclo[5.2.1.02,6]dec-8-en-3-one?
The canonical SMILES for (1S,2R,5S,6S,7R)-5,6-bis(1-ethoxyethoxymethyl)tricyclo[5.2.1.02,6]dec-8-en-3-one is CCOC(C)OC[C@H]1CC(=O)[C@@H]2[C@@H]3C=C[C@@H](C3)[C@]12COC(C)OCC.
What is the InChIKey of (1S,2R,5S,6S,7R)-5,6-bis(1-ethoxyethoxymethyl)tricyclo[5.2.1.02,6]dec-8-en-3-one?
The InChIKey is UVKIDJUGBTZVMZ-QBDDWJOXSA-N. The full InChI is InChI=1S/C20H32O5/c1-5-22-13(3)24-11-17-10-18(21)19-15-7-8-16(9-15)20(17,19)12-25-14(4)23-6-2/h7-8,13-17,19H,5-6,9-12H2,1-4H3/t13?,14?,15-,16+,17-,19+,20-/m1/s1.
What are the key properties of (1S,2R,5S,6S,7R)-5,6-bis(1-ethoxyethoxymethyl)tricyclo[5.2.1.02,6]dec-8-en-3-one?
(1S,2R,5S,6S,7R)-5,6-bis(1-ethoxyethoxymethyl)tricyclo[5.2.1.02,6]dec-8-en-3-one has a molecular weight of 352.47 g/mol, XLogP of 3.18, 10 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2R,5S,6S,7R)-5,6-bis(1-ethoxyethoxymethyl)tricyclo[5.2.1.02,6]dec-8-en-3-one is sourced from PubChem (CID 11245112), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).