(1S,2R,5S,6R)-2-cyclohexyl-5-phenyl-3,4,7-trioxabicyclo[4.1.0]heptane

C16H20O3 — CID 11265436

IUPAC(1S,2R,5S,6R)-2-cyclohexyl-5-phenyl-3,4,7-trioxabicyclo[4.1.0]heptane
SMILESc1ccc([C@@H]2OO[C@H](C3CCCCC3)[C@H]3O[C@H]32)cc1
InChIInChI=1S/C16H20O3/c1-3-7-11(8-4-1)13-15-16(17-15)14(19-18-13)12-9-5-2-6-10-12/h1,3-4,7-8,12-16H,2,5-6,9-10H2/t13-,14+,15-,16+/m0/s1
InChIKeyNRIWVEOBKDHIOV-XUWVNRHRSA-N
MW260.33 g/mol
LogP3.41
Rot. Bonds2

About (1S,2R,5S,6R)-2-cyclohexyl-5-phenyl-3,4,7-trioxabicyclo[4.1.0]heptane

(1S,2R,5S,6R)-2-cyclohexyl-5-phenyl-3,4,7-trioxabicyclo[4.1.0]heptane (PubChem CID 11265436) has the molecular formula C16H20O3 and a molecular weight of 260.33 g/mol. Its IUPAC name is (1S,2R,5S,6R)-2-cyclohexyl-5-phenyl-3,4,7-trioxabicyclo[4.1.0]heptane.

Molecular Properties

Compound Name(1S,2R,5S,6R)-2-cyclohexyl-5-phenyl-3,4,7-trioxabicyclo[4.1.0]heptane
PubChem CID11265436
Molecular FormulaC16H20O3
Molecular Weight260.33 g/mol
Exact Mass260.14
IUPAC Name(1S,2R,5S,6R)-2-cyclohexyl-5-phenyl-3,4,7-trioxabicyclo[4.1.0]heptane
SMILESc1ccc([C@@H]2OO[C@H](C3CCCCC3)[C@H]3O[C@H]32)cc1
InChIInChI=1S/C16H20O3/c1-3-7-11(8-4-1)13-15-16(17-15)14(19-18-13)12-9-5-2-6-10-12/h1,3-4,7-8,12-16H,2,5-6,9-10H2/t13-,14+,15-,16+/m0/s1
InChIKeyNRIWVEOBKDHIOV-XUWVNRHRSA-N
XLogP3.41
TPSA30.99 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.33
LogP ≤ 53.41
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

(2R,3S,4S)-2-cyclohexyl-3-methyl-4-phenyloxetane
CID 100996137
(1S,2S,5R,6R)-2-methyl-5-phenyl-3,4,7-trioxabicyclo[4.1.0]heptane
CID 11127104
(2R,3S)-2-phenyl-3-[(2S,3R)-3-phenyloxiran-2-yl]oxirane
CID 134931681
(2S,3R)-2,3-dicyclohexyloxirane
CID 169013366
(3S,4S)-3,4-diphenyldioxetane
CID 71394517
cyclohexyl(phenyl)iodanium
CID 87308360
(3aR,9aR)-2-phenyl-3a,4,5,6,7,8,9,9a-octahydrocycloocta[d][1,3]dioxole
CID 102238187
[(2S,3S)-3-cyclohexyloxiran-2-yl]-phenylmethanone
CID 10242955
(2R,3R)-2-cyclohexyl-3-(4-methoxyphenyl)oxirane
CID 11207019
(2R,4aS,8aR)-2-phenyl-3,4,4a,5,6,7,8,8a-octahydro-2H-chromene
CID 134961607
CID 159076923
CID 159076923
(5R,6S)-3-cyclohexyl-5-methyl-6-phenylmorpholin-2-one
CID 102533542

Frequently Asked Questions

What is the IUPAC name of (1S,2R,5S,6R)-2-cyclohexyl-5-phenyl-3,4,7-trioxabicyclo[4.1.0]heptane?
The IUPAC name of (1S,2R,5S,6R)-2-cyclohexyl-5-phenyl-3,4,7-trioxabicyclo[4.1.0]heptane (CID 11265436) is (1S,2R,5S,6R)-2-cyclohexyl-5-phenyl-3,4,7-trioxabicyclo[4.1.0]heptane.
What is the SMILES notation for (1S,2R,5S,6R)-2-cyclohexyl-5-phenyl-3,4,7-trioxabicyclo[4.1.0]heptane?
The canonical SMILES for (1S,2R,5S,6R)-2-cyclohexyl-5-phenyl-3,4,7-trioxabicyclo[4.1.0]heptane is c1ccc([C@@H]2OO[C@H](C3CCCCC3)[C@H]3O[C@H]32)cc1.
What is the InChIKey of (1S,2R,5S,6R)-2-cyclohexyl-5-phenyl-3,4,7-trioxabicyclo[4.1.0]heptane?
The InChIKey is NRIWVEOBKDHIOV-XUWVNRHRSA-N. The full InChI is InChI=1S/C16H20O3/c1-3-7-11(8-4-1)13-15-16(17-15)14(19-18-13)12-9-5-2-6-10-12/h1,3-4,7-8,12-16H,2,5-6,9-10H2/t13-,14+,15-,16+/m0/s1.
What are the key properties of (1S,2R,5S,6R)-2-cyclohexyl-5-phenyl-3,4,7-trioxabicyclo[4.1.0]heptane?
(1S,2R,5S,6R)-2-cyclohexyl-5-phenyl-3,4,7-trioxabicyclo[4.1.0]heptane has a molecular weight of 260.33 g/mol, XLogP of 3.41, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2R,5S,6R)-2-cyclohexyl-5-phenyl-3,4,7-trioxabicyclo[4.1.0]heptane is sourced from PubChem (CID 11265436), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).