(1R,6S)-1-(cyclohexylmethyl)-3,4,7-trioxabicyclo[4.1.0]heptane

C11H18O3 — CID 16727786

IUPAC(1R,6S)-1-(cyclohexylmethyl)-3,4,7-trioxabicyclo[4.1.0]heptane
SMILESC1CCC(C[C@@]23COOC[C@@H]2O3)CC1
InChIInChI=1S/C11H18O3/c1-2-4-9(5-3-1)6-11-8-13-12-7-10(11)14-11/h9-10H,1-8H2/t10-,11+/m0/s1
InChIKeyBICDYEVXGOGENW-WDEREUQCSA-N
MW198.26 g/mol
LogP2.06
Rot. Bonds2

About (1R,6S)-1-(cyclohexylmethyl)-3,4,7-trioxabicyclo[4.1.0]heptane

(1R,6S)-1-(cyclohexylmethyl)-3,4,7-trioxabicyclo[4.1.0]heptane (PubChem CID 16727786) has the molecular formula C11H18O3 and a molecular weight of 198.26 g/mol. Its IUPAC name is (1R,6S)-1-(cyclohexylmethyl)-3,4,7-trioxabicyclo[4.1.0]heptane.

Molecular Properties

Compound Name(1R,6S)-1-(cyclohexylmethyl)-3,4,7-trioxabicyclo[4.1.0]heptane
PubChem CID16727786
Molecular FormulaC11H18O3
Molecular Weight198.26 g/mol
Exact Mass198.13
IUPAC Name(1R,6S)-1-(cyclohexylmethyl)-3,4,7-trioxabicyclo[4.1.0]heptane
SMILESC1CCC(C[C@@]23COOC[C@@H]2O3)CC1
InChIInChI=1S/C11H18O3/c1-2-4-9(5-3-1)6-11-8-13-12-7-10(11)14-11/h9-10H,1-8H2/t10-,11+/m0/s1
InChIKeyBICDYEVXGOGENW-WDEREUQCSA-N
XLogP2.06
TPSA30.99 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500198.26
LogP ≤ 52.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'peroxide', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Related Compounds

[3-(cyclohexylmethyl)oxetan-3-yl]methanamine
CID 116930585
1-(oxiran-2-ylmethyl)-7-oxabicyclo[4.1.0]heptane
CID 87186406
1-ethyl-9-oxabicyclo[6.1.0]nonane
CID 19373802
1-(cycloheptylmethyl)cyclopropan-1-amine
CID 83682636
[3-(cyclopentylmethyl)oxetan-3-yl]methanamine
CID 116930584
9-oxabicyclo[6.1.0]nonan-1-ylmethanol
CID 130147678
[3-(cyclohexylmethyl)oxolan-3-yl]methanol
CID 66060066
3-(cyclohexylmethyl)-2,2,5,5-tetramethyloxolan-3-ol
CID 79927238
6-(cyclopentylmethyl)bicyclo[3.1.0]hexan-6-amine
CID 130978417
1-(cyclohexylmethyl)cyclohexane-1-thiol
CID 144560973
[1-(cyclopentylmethyl)cyclopropyl]methanamine
CID 66024631
cyclononylmethylphosphane
CID 146293630

Frequently Asked Questions

What is the IUPAC name of (1R,6S)-1-(cyclohexylmethyl)-3,4,7-trioxabicyclo[4.1.0]heptane?
The IUPAC name of (1R,6S)-1-(cyclohexylmethyl)-3,4,7-trioxabicyclo[4.1.0]heptane (CID 16727786) is (1R,6S)-1-(cyclohexylmethyl)-3,4,7-trioxabicyclo[4.1.0]heptane.
What is the SMILES notation for (1R,6S)-1-(cyclohexylmethyl)-3,4,7-trioxabicyclo[4.1.0]heptane?
The canonical SMILES for (1R,6S)-1-(cyclohexylmethyl)-3,4,7-trioxabicyclo[4.1.0]heptane is C1CCC(C[C@@]23COOC[C@@H]2O3)CC1.
What is the InChIKey of (1R,6S)-1-(cyclohexylmethyl)-3,4,7-trioxabicyclo[4.1.0]heptane?
The InChIKey is BICDYEVXGOGENW-WDEREUQCSA-N. The full InChI is InChI=1S/C11H18O3/c1-2-4-9(5-3-1)6-11-8-13-12-7-10(11)14-11/h9-10H,1-8H2/t10-,11+/m0/s1.
What are the key properties of (1R,6S)-1-(cyclohexylmethyl)-3,4,7-trioxabicyclo[4.1.0]heptane?
(1R,6S)-1-(cyclohexylmethyl)-3,4,7-trioxabicyclo[4.1.0]heptane has a molecular weight of 198.26 g/mol, XLogP of 2.06, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,6S)-1-(cyclohexylmethyl)-3,4,7-trioxabicyclo[4.1.0]heptane is sourced from PubChem (CID 16727786), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).