(1R,2S,4S)-2-[(3E)-3,8-dimethylnona-3,7-dienyl]-1,3,3-trimethyl-7-oxabicyclo[2.2.1]heptane

C20H34O — CID 162941184

IUPAC(1R,2S,4S)-2-[(3E)-3,8-dimethylnona-3,7-dienyl]-1,3,3-trimethyl-7-oxabicyclo[2.2.1]heptane
SMILESCC(C)=CCC/C=C(\C)CC[C@H]1C(C)(C)[C@@H]2CC[C@@]1(C)O2
InChIInChI=1S/C20H34O/c1-15(2)9-7-8-10-16(3)11-12-17-19(4,5)18-13-14-20(17,6)21-18/h9-10,17-18H,7-8,11-14H2,1-6H3/b16-10+/t17-,18-,20+/m0/s1
InChIKeyAQSIUPQOWSEZOG-JZKNUJGNSA-N
MW290.49 g/mol
LogP6.05
Rot. Bonds6

About (1R,2S,4S)-2-[(3E)-3,8-dimethylnona-3,7-dienyl]-1,3,3-trimethyl-7-oxabicyclo[2.2.1]heptane

(1R,2S,4S)-2-[(3E)-3,8-dimethylnona-3,7-dienyl]-1,3,3-trimethyl-7-oxabicyclo[2.2.1]heptane (PubChem CID 162941184) has the molecular formula C20H34O and a molecular weight of 290.49 g/mol. Its IUPAC name is (1R,2S,4S)-2-[(3E)-3,8-dimethylnona-3,7-dienyl]-1,3,3-trimethyl-7-oxabicyclo[2.2.1]heptane.

Molecular Properties

Compound Name(1R,2S,4S)-2-[(3E)-3,8-dimethylnona-3,7-dienyl]-1,3,3-trimethyl-7-oxabicyclo[2.2.1]heptane
PubChem CID162941184
Molecular FormulaC20H34O
Molecular Weight290.49 g/mol
Exact Mass290.26
IUPAC Name(1R,2S,4S)-2-[(3E)-3,8-dimethylnona-3,7-dienyl]-1,3,3-trimethyl-7-oxabicyclo[2.2.1]heptane
SMILESCC(C)=CCC/C=C(\C)CC[C@H]1C(C)(C)[C@@H]2CC[C@@]1(C)O2
InChIInChI=1S/C20H34O/c1-15(2)9-7-8-10-16(3)11-12-17-19(4,5)18-13-14-20(17,6)21-18/h9-10,17-18H,7-8,11-14H2,1-6H3/b16-10+/t17-,18-,20+/m0/s1
InChIKeyAQSIUPQOWSEZOG-JZKNUJGNSA-N
XLogP6.05
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500290.49
LogP ≤ 56.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze (1R,2S,4S)-2-[(3E)-3,8-dimethylnona-3,7-dienyl]-1,3,3-trimethyl-7-oxabicyclo[2.2.1]heptane 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

5-Methyl-1-(2,2,3-trimethylcyclopent-3-en-1-yl)-6-oxabicyclo[3.2.1]octane
CID 57483301
Baccharis oxide
CID 14262611
(E)-6-methyl-8-[(1R,2S,4S)-1,3,3-trimethyl-7-oxabicyclo[2.2.1]heptan-2-yl]oct-5-en-2-one
CID 24997205
(1R,2R,5S,7S,10R,11R,14R,16S)-2,5,7,10,15,15-hexamethyl-7-(4-methylpent-3-enyl)-19-oxapentacyclo[14.2.1.01,14.02,11.05,10]nonadecane
CID 162960567
(1R,2R,5S,7S,10R,11R,14R,16S)-2,5,7,10,15,15-hexamethyl-7-(5-methylhex-4-enyl)-19-oxapentacyclo[14.2.1.01,14.02,11.05,10]nonadecane
CID 162982424
(1R,4S)-2-[(3Z,7E,11E)-4-fluoro-3,8,12,16-tetramethylheptadeca-3,7,11,15-tetraenyl]-1,3,3-trimethyl-7-oxabicyclo[2.2.1]heptane
CID 11015745
cis-Cadinene ether
CID 162969157
trans-Cadinene ether
CID 163190980
11-epi-6,12-Epoxyspiroax-4-ene
CID 91747415
(1R,2R,5S,7S,10R,14S,16S)-2,5,7,10,15,15-hexamethyl-7-(4-methylpent-3-enyl)-19-oxapentacyclo[14.2.1.01,14.02,11.05,10]nonadecane
CID 138319338
(2R,4R)-2-[(E)-5-bromo-3-methylpent-3-enyl]-1,3,3-trimethyl-7-oxabicyclo[2.2.1]heptane
CID 138981669
[(7Z,11Z,15E)-12-fluoro-5,5,8,11,16-pentamethyl-18-[(1R,2S,4S)-1,3,3-trimethyl-7-oxabicyclo[2.2.1]heptan-2-yl]octadeca-7,11,15-trien-2-ynyl]-trimethylsilane
CID 10076031

Frequently Asked Questions

What is the IUPAC name of (1R,2S,4S)-2-[(3E)-3,8-dimethylnona-3,7-dienyl]-1,3,3-trimethyl-7-oxabicyclo[2.2.1]heptane?
The IUPAC name of (1R,2S,4S)-2-[(3E)-3,8-dimethylnona-3,7-dienyl]-1,3,3-trimethyl-7-oxabicyclo[2.2.1]heptane (CID 162941184) is (1R,2S,4S)-2-[(3E)-3,8-dimethylnona-3,7-dienyl]-1,3,3-trimethyl-7-oxabicyclo[2.2.1]heptane.
What is the SMILES notation for (1R,2S,4S)-2-[(3E)-3,8-dimethylnona-3,7-dienyl]-1,3,3-trimethyl-7-oxabicyclo[2.2.1]heptane?
The canonical SMILES for (1R,2S,4S)-2-[(3E)-3,8-dimethylnona-3,7-dienyl]-1,3,3-trimethyl-7-oxabicyclo[2.2.1]heptane is CC(C)=CCC/C=C(\C)CC[C@H]1C(C)(C)[C@@H]2CC[C@@]1(C)O2.
What is the InChIKey of (1R,2S,4S)-2-[(3E)-3,8-dimethylnona-3,7-dienyl]-1,3,3-trimethyl-7-oxabicyclo[2.2.1]heptane?
The InChIKey is AQSIUPQOWSEZOG-JZKNUJGNSA-N. The full InChI is InChI=1S/C20H34O/c1-15(2)9-7-8-10-16(3)11-12-17-19(4,5)18-13-14-20(17,6)21-18/h9-10,17-18H,7-8,11-14H2,1-6H3/b16-10+/t17-,18-,20+/m0/s1.
What are the key properties of (1R,2S,4S)-2-[(3E)-3,8-dimethylnona-3,7-dienyl]-1,3,3-trimethyl-7-oxabicyclo[2.2.1]heptane?
(1R,2S,4S)-2-[(3E)-3,8-dimethylnona-3,7-dienyl]-1,3,3-trimethyl-7-oxabicyclo[2.2.1]heptane has a molecular weight of 290.49 g/mol, XLogP of 6.05, 6 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2S,4S)-2-[(3E)-3,8-dimethylnona-3,7-dienyl]-1,3,3-trimethyl-7-oxabicyclo[2.2.1]heptane is sourced from PubChem (CID 162941184), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).