1-O-[(3-hydroxycyclohexyl)methyl] 4-O-(7-oxabicyclo[4.1.0]heptan-3-ylmethyl) benzene-1,4-dicarboxylate

C22H28O6 — CID 89263299

IUPAC1-O-[(3-hydroxycyclohexyl)methyl] 4-O-(7-oxabicyclo[4.1.0]heptan-3-ylmethyl) benzene-1,4-dicarboxylate
SMILESO=C(OCC1CCCC(O)C1)c1ccc(C(=O)OCC2CCC3OC3C2)cc1
InChIInChI=1S/C22H28O6/c23-18-3-1-2-14(10-18)12-26-21(24)16-5-7-17(8-6-16)22(25)27-13-15-4-9-19-20(11-15)28-19/h5-8,14-15,18-20,23H,1-4,9-13H2
InChIKeyYYSYXCZSFUOMLB-UHFFFAOYSA-N
MW388.46 g/mol
LogP3.12
Rot. Bonds6

About 1-O-[(3-hydroxycyclohexyl)methyl] 4-O-(7-oxabicyclo[4.1.0]heptan-3-ylmethyl) benzene-1,4-dicarboxylate

1-O-[(3-hydroxycyclohexyl)methyl] 4-O-(7-oxabicyclo[4.1.0]heptan-3-ylmethyl) benzene-1,4-dicarboxylate (PubChem CID 89263299) has the molecular formula C22H28O6 and a molecular weight of 388.46 g/mol. Its IUPAC name is 1-O-[(3-hydroxycyclohexyl)methyl] 4-O-(7-oxabicyclo[4.1.0]heptan-3-ylmethyl) benzene-1,4-dicarboxylate.

Molecular Properties

Compound Name1-O-[(3-hydroxycyclohexyl)methyl] 4-O-(7-oxabicyclo[4.1.0]heptan-3-ylmethyl) benzene-1,4-dicarboxylate
PubChem CID89263299
Molecular FormulaC22H28O6
Molecular Weight388.46 g/mol
Exact Mass388.19
IUPAC Name1-O-[(3-hydroxycyclohexyl)methyl] 4-O-(7-oxabicyclo[4.1.0]heptan-3-ylmethyl) benzene-1,4-dicarboxylate
SMILESO=C(OCC1CCCC(O)C1)c1ccc(C(=O)OCC2CCC3OC3C2)cc1
InChIInChI=1S/C22H28O6/c23-18-3-1-2-14(10-18)12-26-21(24)16-5-7-17(8-6-16)22(25)27-13-15-4-9-19-20(11-15)28-19/h5-8,14-15,18-20,23H,1-4,9-13H2
InChIKeyYYSYXCZSFUOMLB-UHFFFAOYSA-N
XLogP3.12
TPSA85.36 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.46
LogP ≤ 53.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

(3-hydroxycyclohexyl)methyl 2-[2-(7-oxabicyclo[4.1.0]heptan-3-ylmethoxy)-2-oxoethoxy]acetate
CID 89208121
7-oxabicyclo[4.1.0]heptan-3-ylmethyl N-[4-(7-oxabicyclo[4.1.0]heptan-3-ylmethoxycarbonylamino)phenyl]carbamate
CID 18343654
7-oxabicyclo[4.1.0]heptan-3-ylmethyl 2-hydroxyacetate
CID 59330504
2-[4-[4-(7-oxabicyclo[4.1.0]heptan-3-ylmethoxy)phenyl]benzoyl]oxypropyl 4-[4-(7-oxabicyclo[4.1.0]heptan-3-ylmethoxy)phenyl]benzoate
CID 58453554
[2-hydroxy-3-(7-oxabicyclo[4.1.0]heptan-3-ylmethoxy)propyl] (3R)-3-hydroxycyclohexane-1-carboxylate
CID 89207994
[(3R)-7-oxabicyclo[4.1.0]heptan-3-yl]methyl (3S)-7-oxabicyclo[4.1.0]heptane-3-carboxylate
CID 166762136
1-O-(cyclopropylmethyl) 4-O-(oxiran-2-ylmethyl) benzene-1,4-dicarboxylate
CID 165037317
1-O-[[(1R,3R,6R)-7-oxabicyclo[4.1.0]heptan-3-yl]methyl] 6-O-[[(1R,3S,6R)-7-oxabicyclo[4.1.0]heptan-3-yl]methyl] hexanedioate
CID 98097153
[4-[(4-fluorobenzoyl)oxymethyl]cyclohexyl]methyl 4-fluorobenzoate
CID 59172643
7-oxabicyclo[4.1.0]heptan-3-ylmethyl 3-(7-oxabicyclo[4.1.0]heptan-3-yl)propanoate
CID 59936733
(3-hydroxycyclohexyl)methyl propanoate
CID 89020573
7-oxabicyclo[4.1.0]heptan-3-ylmethyl 6-oxabicyclo[3.1.1]heptane-3-carboxylate
CID 129121287

Frequently Asked Questions

What is the IUPAC name of 1-O-[(3-hydroxycyclohexyl)methyl] 4-O-(7-oxabicyclo[4.1.0]heptan-3-ylmethyl) benzene-1,4-dicarboxylate?
The IUPAC name of 1-O-[(3-hydroxycyclohexyl)methyl] 4-O-(7-oxabicyclo[4.1.0]heptan-3-ylmethyl) benzene-1,4-dicarboxylate (CID 89263299) is 1-O-[(3-hydroxycyclohexyl)methyl] 4-O-(7-oxabicyclo[4.1.0]heptan-3-ylmethyl) benzene-1,4-dicarboxylate.
What is the SMILES notation for 1-O-[(3-hydroxycyclohexyl)methyl] 4-O-(7-oxabicyclo[4.1.0]heptan-3-ylmethyl) benzene-1,4-dicarboxylate?
The canonical SMILES for 1-O-[(3-hydroxycyclohexyl)methyl] 4-O-(7-oxabicyclo[4.1.0]heptan-3-ylmethyl) benzene-1,4-dicarboxylate is O=C(OCC1CCCC(O)C1)c1ccc(C(=O)OCC2CCC3OC3C2)cc1.
What is the InChIKey of 1-O-[(3-hydroxycyclohexyl)methyl] 4-O-(7-oxabicyclo[4.1.0]heptan-3-ylmethyl) benzene-1,4-dicarboxylate?
The InChIKey is YYSYXCZSFUOMLB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28O6/c23-18-3-1-2-14(10-18)12-26-21(24)16-5-7-17(8-6-16)22(25)27-13-15-4-9-19-20(11-15)28-19/h5-8,14-15,18-20,23H,1-4,9-13H2.
What are the key properties of 1-O-[(3-hydroxycyclohexyl)methyl] 4-O-(7-oxabicyclo[4.1.0]heptan-3-ylmethyl) benzene-1,4-dicarboxylate?
1-O-[(3-hydroxycyclohexyl)methyl] 4-O-(7-oxabicyclo[4.1.0]heptan-3-ylmethyl) benzene-1,4-dicarboxylate has a molecular weight of 388.46 g/mol, XLogP of 3.12, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-[(3-hydroxycyclohexyl)methyl] 4-O-(7-oxabicyclo[4.1.0]heptan-3-ylmethyl) benzene-1,4-dicarboxylate is sourced from PubChem (CID 89263299), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).