(1S,5R)-6-methyl-6-(4-methylpent-3-enyl)-3-oxabicyclo[3.1.0]hexane

C12H20O — CID 101410501

IUPAC(1S,5R)-6-methyl-6-(4-methylpent-3-enyl)-3-oxabicyclo[3.1.0]hexane
SMILESCC(C)=CCCC1(C)[C@@H]2COC[C@@H]21
InChIInChI=1S/C12H20O/c1-9(2)5-4-6-12(3)10-7-13-8-11(10)12/h5,10-11H,4,6-8H2,1-3H3/t10-,11+,12?
InChIKeyLYEVFVGOPQVDFS-FOSCPWQOSA-N
MW180.29 g/mol
LogP3.02
Rot. Bonds3

About (1S,5R)-6-methyl-6-(4-methylpent-3-enyl)-3-oxabicyclo[3.1.0]hexane

(1S,5R)-6-methyl-6-(4-methylpent-3-enyl)-3-oxabicyclo[3.1.0]hexane (PubChem CID 101410501) has the molecular formula C12H20O and a molecular weight of 180.29 g/mol. Its IUPAC name is (1S,5R)-6-methyl-6-(4-methylpent-3-enyl)-3-oxabicyclo[3.1.0]hexane.

Molecular Properties

Compound Name(1S,5R)-6-methyl-6-(4-methylpent-3-enyl)-3-oxabicyclo[3.1.0]hexane
PubChem CID101410501
Molecular FormulaC12H20O
Molecular Weight180.29 g/mol
Exact Mass180.15
IUPAC Name(1S,5R)-6-methyl-6-(4-methylpent-3-enyl)-3-oxabicyclo[3.1.0]hexane
SMILESCC(C)=CCCC1(C)[C@@H]2COC[C@@H]21
InChIInChI=1S/C12H20O/c1-9(2)5-4-6-12(3)10-7-13-8-11(10)12/h5,10-11H,4,6-8H2,1-3H3/t10-,11+,12?
InChIKeyLYEVFVGOPQVDFS-FOSCPWQOSA-N
XLogP3.02
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500180.29
LogP ≤ 53.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze (1S,5R)-6-methyl-6-(4-methylpent-3-enyl)-3-oxabicyclo[3.1.0]hexane 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

(1S,5R,6R)-6-[(3E)-4,8-dimethylnona-3,7-dienyl]-6-methyl-3-oxabicyclo[3.1.0]hexan-2-one
CID 15240825
[(3S)-3-methyl-3-(4-methylpent-3-enyl)oxiran-2-yl]methanol
CID 101259052
(1R,2R,4R,6S,7S)-2,7-dimethyl-7-(4-methylpent-3-enyl)-3-oxatricyclo[4.1.1.02,4]octan-5-one
CID 170988893
(1S,1aR,4R,4aS,7R,7aS,7bR)-1,4,7-trimethyl-1-(4-methylpent-3-enyl)-1a,2,3,4a,5,6,7a,7b-octahydrocyclopropa[h]azulene-4,7-diol
CID 10494901
1,4,7-trimethyl-1-(4-methylpent-3-enyl)-1a,2,3,4a,5,6,7a,7b-octahydrocyclopropa[h]azulene-4,7-diol
CID 85159507
(2S)-3-(bromomethyl)-2-methyl-2-(4-methylpent-3-enyl)oxirane
CID 121298365
(2R,3S)-3-(iodomethyl)-2-methyl-2-(4-methylpent-3-enyl)oxirane
CID 11425969
(6R,7R)-1,7-dimethyl-7-(4-methylpent-3-enyl)tricyclo[2.2.1.02,6]heptane
CID 56928116
(1S,6R)-6-methyl-6-(4-methylpent-3-enyl)bicyclo[3.1.1]hept-2-ene
CID 163060993
(2R,3S)-3-[(Z)-but-1-enyl]-2-methyl-2-(4-methylpent-3-enyl)oxirane
CID 53350122
1-(bromomethyl)-1-(4-methylpent-3-enyl)cyclopropane
CID 165442832
(1R,2S,5R,6R)-6-methyl-6-(4-methylpent-3-enyl)spiro[bicyclo[3.1.1]heptane-2,2'-oxirane]-3-one
CID 134827983

Frequently Asked Questions

What is the IUPAC name of (1S,5R)-6-methyl-6-(4-methylpent-3-enyl)-3-oxabicyclo[3.1.0]hexane?
The IUPAC name of (1S,5R)-6-methyl-6-(4-methylpent-3-enyl)-3-oxabicyclo[3.1.0]hexane (CID 101410501) is (1S,5R)-6-methyl-6-(4-methylpent-3-enyl)-3-oxabicyclo[3.1.0]hexane.
What is the SMILES notation for (1S,5R)-6-methyl-6-(4-methylpent-3-enyl)-3-oxabicyclo[3.1.0]hexane?
The canonical SMILES for (1S,5R)-6-methyl-6-(4-methylpent-3-enyl)-3-oxabicyclo[3.1.0]hexane is CC(C)=CCCC1(C)[C@@H]2COC[C@@H]21.
What is the InChIKey of (1S,5R)-6-methyl-6-(4-methylpent-3-enyl)-3-oxabicyclo[3.1.0]hexane?
The InChIKey is LYEVFVGOPQVDFS-FOSCPWQOSA-N. The full InChI is InChI=1S/C12H20O/c1-9(2)5-4-6-12(3)10-7-13-8-11(10)12/h5,10-11H,4,6-8H2,1-3H3/t10-,11+,12?.
What are the key properties of (1S,5R)-6-methyl-6-(4-methylpent-3-enyl)-3-oxabicyclo[3.1.0]hexane?
(1S,5R)-6-methyl-6-(4-methylpent-3-enyl)-3-oxabicyclo[3.1.0]hexane has a molecular weight of 180.29 g/mol, XLogP of 3.02, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,5R)-6-methyl-6-(4-methylpent-3-enyl)-3-oxabicyclo[3.1.0]hexane is sourced from PubChem (CID 101410501), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).