(1S,2R,6S)-2-(cyclohexylmethyl)-3,4,7-trioxabicyclo[4.1.0]heptane

C11H18O3 — CID 11481034

IUPAC(1S,2R,6S)-2-(cyclohexylmethyl)-3,4,7-trioxabicyclo[4.1.0]heptane
SMILESC1CCC(C[C@H]2OOC[C@@H]3O[C@@H]32)CC1
InChIInChI=1S/C11H18O3/c1-2-4-8(5-3-1)6-9-11-10(13-11)7-12-14-9/h8-11H,1-7H2/t9-,10+,11-/m1/s1
InChIKeyLHZYSZFADPFIQA-OUAUKWLOSA-N
MW198.26 g/mol
LogP2.05
Rot. Bonds2

About (1S,2R,6S)-2-(cyclohexylmethyl)-3,4,7-trioxabicyclo[4.1.0]heptane

(1S,2R,6S)-2-(cyclohexylmethyl)-3,4,7-trioxabicyclo[4.1.0]heptane (PubChem CID 11481034) has the molecular formula C11H18O3 and a molecular weight of 198.26 g/mol. Its IUPAC name is (1S,2R,6S)-2-(cyclohexylmethyl)-3,4,7-trioxabicyclo[4.1.0]heptane.

Molecular Properties

Compound Name(1S,2R,6S)-2-(cyclohexylmethyl)-3,4,7-trioxabicyclo[4.1.0]heptane
PubChem CID11481034
Molecular FormulaC11H18O3
Molecular Weight198.26 g/mol
Exact Mass198.13
IUPAC Name(1S,2R,6S)-2-(cyclohexylmethyl)-3,4,7-trioxabicyclo[4.1.0]heptane
SMILESC1CCC(C[C@H]2OOC[C@@H]3O[C@@H]32)CC1
InChIInChI=1S/C11H18O3/c1-2-4-8(5-3-1)6-9-11-10(13-11)7-12-14-9/h8-11H,1-7H2/t9-,10+,11-/m1/s1
InChIKeyLHZYSZFADPFIQA-OUAUKWLOSA-N
XLogP2.05
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 ≤ 52.05
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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Frequently Asked Questions

What is the IUPAC name of (1S,2R,6S)-2-(cyclohexylmethyl)-3,4,7-trioxabicyclo[4.1.0]heptane?
The IUPAC name of (1S,2R,6S)-2-(cyclohexylmethyl)-3,4,7-trioxabicyclo[4.1.0]heptane (CID 11481034) is (1S,2R,6S)-2-(cyclohexylmethyl)-3,4,7-trioxabicyclo[4.1.0]heptane.
What is the SMILES notation for (1S,2R,6S)-2-(cyclohexylmethyl)-3,4,7-trioxabicyclo[4.1.0]heptane?
The canonical SMILES for (1S,2R,6S)-2-(cyclohexylmethyl)-3,4,7-trioxabicyclo[4.1.0]heptane is C1CCC(C[C@H]2OOC[C@@H]3O[C@@H]32)CC1.
What is the InChIKey of (1S,2R,6S)-2-(cyclohexylmethyl)-3,4,7-trioxabicyclo[4.1.0]heptane?
The InChIKey is LHZYSZFADPFIQA-OUAUKWLOSA-N. The full InChI is InChI=1S/C11H18O3/c1-2-4-8(5-3-1)6-9-11-10(13-11)7-12-14-9/h8-11H,1-7H2/t9-,10+,11-/m1/s1.
What are the key properties of (1S,2R,6S)-2-(cyclohexylmethyl)-3,4,7-trioxabicyclo[4.1.0]heptane?
(1S,2R,6S)-2-(cyclohexylmethyl)-3,4,7-trioxabicyclo[4.1.0]heptane has a molecular weight of 198.26 g/mol, XLogP of 2.05, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2R,6S)-2-(cyclohexylmethyl)-3,4,7-trioxabicyclo[4.1.0]heptane is sourced from PubChem (CID 11481034), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).