(5R,6R)-3-ethoxy-2-(1-hydroxyprop-2-enyl)-5,6-dimethyl-6-[(3E)-3-methylocta-3,7-dienyl]cyclohex-2-en-1-one

C22H34O3 — CID 11152197

IUPAC(5R,6R)-3-ethoxy-2-(1-hydroxyprop-2-enyl)-5,6-dimethyl-6-[(3E)-3-methylocta-3,7-dienyl]cyclohex-2-en-1-one
SMILESC=CCC/C=C(\C)CC[C@@]1(C)C(=O)C(C(O)C=C)=C(OCC)C[C@H]1C
InChIInChI=1S/C22H34O3/c1-7-10-11-12-16(4)13-14-22(6)17(5)15-19(25-9-3)20(21(22)24)18(23)8-2/h7-8,12,17-18,23H,1-2,9-11,13-15H2,3-6H3/b16-12+/t17-,18?,22-/m1/s1
InChIKeyBUPLHGYQAAXCDZ-DZPFJMJVSA-N
MW346.51 g/mol
LogP5.13
Rot. Bonds10

About (5R,6R)-3-ethoxy-2-(1-hydroxyprop-2-enyl)-5,6-dimethyl-6-[(3E)-3-methylocta-3,7-dienyl]cyclohex-2-en-1-one

(5R,6R)-3-ethoxy-2-(1-hydroxyprop-2-enyl)-5,6-dimethyl-6-[(3E)-3-methylocta-3,7-dienyl]cyclohex-2-en-1-one (PubChem CID 11152197) has the molecular formula C22H34O3 and a molecular weight of 346.51 g/mol. Its IUPAC name is (5R,6R)-3-ethoxy-2-(1-hydroxyprop-2-enyl)-5,6-dimethyl-6-[(3E)-3-methylocta-3,7-dienyl]cyclohex-2-en-1-one.

Molecular Properties

Compound Name(5R,6R)-3-ethoxy-2-(1-hydroxyprop-2-enyl)-5,6-dimethyl-6-[(3E)-3-methylocta-3,7-dienyl]cyclohex-2-en-1-one
PubChem CID11152197
Molecular FormulaC22H34O3
Molecular Weight346.51 g/mol
Exact Mass346.25
IUPAC Name(5R,6R)-3-ethoxy-2-(1-hydroxyprop-2-enyl)-5,6-dimethyl-6-[(3E)-3-methylocta-3,7-dienyl]cyclohex-2-en-1-one
SMILESC=CCC/C=C(\C)CC[C@@]1(C)C(=O)C(C(O)C=C)=C(OCC)C[C@H]1C
InChIInChI=1S/C22H34O3/c1-7-10-11-12-16(4)13-14-22(6)17(5)15-19(25-9-3)20(21(22)24)18(23)8-2/h7-8,12,17-18,23H,1-2,9-11,13-15H2,3-6H3/b16-12+/t17-,18?,22-/m1/s1
InChIKeyBUPLHGYQAAXCDZ-DZPFJMJVSA-N
XLogP5.13
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500346.51
LogP ≤ 55.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze (5R,6R)-3-ethoxy-2-(1-hydroxyprop-2-enyl)-5,6-dimethyl-6-[(3E)-3-methylocta-3,7-dienyl]cyclohex-2-en-1-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

(2E,6E)-9-[(1S,2R)-1,2-dimethyl-4,6-dioxocyclohexyl]-3,7-dimethylnona-2,6-dienal
CID 11392548
ethyl (6E)-2,6-dimethyl-3-oxoundeca-6,10-dienoate
CID 11448137
methyl 4-methylnona-4,8-dienoate
CID 71333092
3-methylocta-3,7-diene-1-sulfonic acid
CID 175278348
5-(3,7-dimethylundeca-2,6,10-trienyl)-3,5-dimethylthiolane-2,4-dione
CID 91237838
3-[4,8-dimethyl-10-(1,2,6-trimethylcyclohex-2-en-1-yl)deca-3,7-dienyl]-2H-furan-5-one
CID 85146845
(5Z)-12-(2-ethoxyethoxy)-6,10-dimethyldodeca-1,5-diene
CID 162701551
(4R,5S)-4-[(7E)-9-(6-amino-9-methylpurin-9-ium-7-yl)-3,7-dimethylnona-3,7-dienyl]-3,4,5-trimethylcyclohex-2-en-1-one
CID 163195585
methyl (5E,9E,13E)-5,9,13-trimethyloctadeca-5,9,13,17-tetraenoate
CID 10544590
trimethyl(2-methylhepta-2,6-dienoxy)silane
CID 164792053
methoxymethyl (2E,6E)-9-[(1R,4S,6R)-2-(hydroxymethyl)-4-(methoxymethoxy)-1,6-dimethylcyclohex-2-en-1-yl]-3,7-dimethylnona-2,6-dienoate
CID 11430191
(5R,6R)-6-[2-(1,3-dioxolan-2-yl)ethyl]-3-ethoxy-5,6-dimethylcyclohex-2-en-1-one
CID 11346207

Frequently Asked Questions

What is the IUPAC name of (5R,6R)-3-ethoxy-2-(1-hydroxyprop-2-enyl)-5,6-dimethyl-6-[(3E)-3-methylocta-3,7-dienyl]cyclohex-2-en-1-one?
The IUPAC name of (5R,6R)-3-ethoxy-2-(1-hydroxyprop-2-enyl)-5,6-dimethyl-6-[(3E)-3-methylocta-3,7-dienyl]cyclohex-2-en-1-one (CID 11152197) is (5R,6R)-3-ethoxy-2-(1-hydroxyprop-2-enyl)-5,6-dimethyl-6-[(3E)-3-methylocta-3,7-dienyl]cyclohex-2-en-1-one.
What is the SMILES notation for (5R,6R)-3-ethoxy-2-(1-hydroxyprop-2-enyl)-5,6-dimethyl-6-[(3E)-3-methylocta-3,7-dienyl]cyclohex-2-en-1-one?
The canonical SMILES for (5R,6R)-3-ethoxy-2-(1-hydroxyprop-2-enyl)-5,6-dimethyl-6-[(3E)-3-methylocta-3,7-dienyl]cyclohex-2-en-1-one is C=CCC/C=C(\C)CC[C@@]1(C)C(=O)C(C(O)C=C)=C(OCC)C[C@H]1C.
What is the InChIKey of (5R,6R)-3-ethoxy-2-(1-hydroxyprop-2-enyl)-5,6-dimethyl-6-[(3E)-3-methylocta-3,7-dienyl]cyclohex-2-en-1-one?
The InChIKey is BUPLHGYQAAXCDZ-DZPFJMJVSA-N. The full InChI is InChI=1S/C22H34O3/c1-7-10-11-12-16(4)13-14-22(6)17(5)15-19(25-9-3)20(21(22)24)18(23)8-2/h7-8,12,17-18,23H,1-2,9-11,13-15H2,3-6H3/b16-12+/t17-,18?,22-/m1/s1.
What are the key properties of (5R,6R)-3-ethoxy-2-(1-hydroxyprop-2-enyl)-5,6-dimethyl-6-[(3E)-3-methylocta-3,7-dienyl]cyclohex-2-en-1-one?
(5R,6R)-3-ethoxy-2-(1-hydroxyprop-2-enyl)-5,6-dimethyl-6-[(3E)-3-methylocta-3,7-dienyl]cyclohex-2-en-1-one has a molecular weight of 346.51 g/mol, XLogP of 5.13, 10 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (5R,6R)-3-ethoxy-2-(1-hydroxyprop-2-enyl)-5,6-dimethyl-6-[(3E)-3-methylocta-3,7-dienyl]cyclohex-2-en-1-one is sourced from PubChem (CID 11152197), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).