4-(chloromethyl)-1,2,3,4,4a,5a,6,7,8,9,9a,9b-dodecahydrodibenzofuran

C13H21ClO — CID 140578549

IUPAC4-(chloromethyl)-1,2,3,4,4a,5a,6,7,8,9,9a,9b-dodecahydrodibenzofuran
SMILESClCC1CCCC2C3CCCCC3OC12
InChIInChI=1S/C13H21ClO/c14-8-9-4-3-6-11-10-5-1-2-7-12(10)15-13(9)11/h9-13H,1-8H2
InChIKeyWMOPXULMRFEQLW-UHFFFAOYSA-N
MW228.76 g/mol
LogP3.60
Rot. Bonds1

About 4-(chloromethyl)-1,2,3,4,4a,5a,6,7,8,9,9a,9b-dodecahydrodibenzofuran

4-(chloromethyl)-1,2,3,4,4a,5a,6,7,8,9,9a,9b-dodecahydrodibenzofuran (PubChem CID 140578549) has the molecular formula C13H21ClO and a molecular weight of 228.76 g/mol. Its IUPAC name is 4-(chloromethyl)-1,2,3,4,4a,5a,6,7,8,9,9a,9b-dodecahydrodibenzofuran.

Molecular Properties

Compound Name4-(chloromethyl)-1,2,3,4,4a,5a,6,7,8,9,9a,9b-dodecahydrodibenzofuran
PubChem CID140578549
Molecular FormulaC13H21ClO
Molecular Weight228.76 g/mol
Exact Mass228.13
IUPAC Name4-(chloromethyl)-1,2,3,4,4a,5a,6,7,8,9,9a,9b-dodecahydrodibenzofuran
SMILESClCC1CCCC2C3CCCCC3OC12
InChIInChI=1S/C13H21ClO/c14-8-9-4-3-6-11-10-5-1-2-7-12(10)15-13(9)11/h9-13H,1-8H2
InChIKeyWMOPXULMRFEQLW-UHFFFAOYSA-N
XLogP3.60
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.76
LogP ≤ 53.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze 4-(chloromethyl)-1,2,3,4,4a,5a,6,7,8,9,9a,9b-dodecahydrodibenzofuran with MolForge

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Related Compounds

trans-(1R,2R)-1,2-bis(chloromethyl)cyclopentane
CID 71423224
trans-(1R,2R)-1,2-bis(chloromethyl)cyclohexane
CID 54577627
1,2-bis(chloromethyl)cyclopentane
CID 13129029
1-(1,2,3,4,4a,5a,6,7,8,9,9a,9b-dodecahydrodibenzofuran-4-ylmethyl)-4-phenylpiperazine
CID 140578547
3-cyclohexyl-1,2,3,4,4a,5a,6,7,8,9,9a,9b-dodecahydrodibenzofuran-4-amine
CID 118464317
7-oxabicyclo[4.1.0]heptan-2-ylmethanol
CID 18506442
9-methyl-1,2,3,3a,4a,5,6,7,8,8a,9,9a-dodecahydrocyclopenta[b]chromene
CID 71338835
5-(chloromethyl)-2,11,20,29,37,38,39,40-octazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetracontane
CID 173406818
8-(2-methylprop-1-enoxymethyl)-10-oxatricyclo[5.2.1.02,6]decane
CID 176604700
3,25-dicyclohexyl-8,30-dioxa-5,27-diazatridecacyclo[25.17.1.15,19.02,26.04,24.06,18.07,15.09,14.028,40.029,37.031,36.041,45.023,46]hexatetracontane
CID 166043333
1-(chloromethyl)-2-methylcyclopentane
CID 13459403
2-(oxiran-2-yl)-7-oxabicyclo[4.1.0]heptane
CID 59720902

Frequently Asked Questions

What is the IUPAC name of 4-(chloromethyl)-1,2,3,4,4a,5a,6,7,8,9,9a,9b-dodecahydrodibenzofuran?
The IUPAC name of 4-(chloromethyl)-1,2,3,4,4a,5a,6,7,8,9,9a,9b-dodecahydrodibenzofuran (CID 140578549) is 4-(chloromethyl)-1,2,3,4,4a,5a,6,7,8,9,9a,9b-dodecahydrodibenzofuran.
What is the SMILES notation for 4-(chloromethyl)-1,2,3,4,4a,5a,6,7,8,9,9a,9b-dodecahydrodibenzofuran?
The canonical SMILES for 4-(chloromethyl)-1,2,3,4,4a,5a,6,7,8,9,9a,9b-dodecahydrodibenzofuran is ClCC1CCCC2C3CCCCC3OC12.
What is the InChIKey of 4-(chloromethyl)-1,2,3,4,4a,5a,6,7,8,9,9a,9b-dodecahydrodibenzofuran?
The InChIKey is WMOPXULMRFEQLW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21ClO/c14-8-9-4-3-6-11-10-5-1-2-7-12(10)15-13(9)11/h9-13H,1-8H2.
What are the key properties of 4-(chloromethyl)-1,2,3,4,4a,5a,6,7,8,9,9a,9b-dodecahydrodibenzofuran?
4-(chloromethyl)-1,2,3,4,4a,5a,6,7,8,9,9a,9b-dodecahydrodibenzofuran has a molecular weight of 228.76 g/mol, XLogP of 3.60, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(chloromethyl)-1,2,3,4,4a,5a,6,7,8,9,9a,9b-dodecahydrodibenzofuran is sourced from PubChem (CID 140578549), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).