1-[1-[1-(3-hydroxycyclohexanecarbonyl)oxypropan-2-yloxy]propan-2-yloxy]propan-2-yl 7-oxabicyclo[4.1.0]heptane-3-carboxylate

C23H38O8 — CID 89382581

IUPAC1-[1-[1-(3-hydroxycyclohexanecarbonyl)oxypropan-2-yloxy]propan-2-yloxy]propan-2-yl 7-oxabicyclo[4.1.0]heptane-3-carboxylate
SMILESCC(COC(=O)C1CCCC(O)C1)OCC(C)OCC(C)OC(=O)C1CCC2OC2C1
InChIInChI=1S/C23H38O8/c1-14(11-27-15(2)12-29-22(25)17-5-4-6-19(24)9-17)28-13-16(3)30-23(26)18-7-8-20-21(10-18)31-20/h14-21,24H,4-13H2,1-3H3
InChIKeyRPDMRZFSEMRHAD-UHFFFAOYSA-N
MW442.55 g/mol
LogP2.39
Rot. Bonds11

About 1-[1-[1-(3-hydroxycyclohexanecarbonyl)oxypropan-2-yloxy]propan-2-yloxy]propan-2-yl 7-oxabicyclo[4.1.0]heptane-3-carboxylate

1-[1-[1-(3-hydroxycyclohexanecarbonyl)oxypropan-2-yloxy]propan-2-yloxy]propan-2-yl 7-oxabicyclo[4.1.0]heptane-3-carboxylate (PubChem CID 89382581) has the molecular formula C23H38O8 and a molecular weight of 442.55 g/mol. Its IUPAC name is 1-[1-[1-(3-hydroxycyclohexanecarbonyl)oxypropan-2-yloxy]propan-2-yloxy]propan-2-yl 7-oxabicyclo[4.1.0]heptane-3-carboxylate.

Molecular Properties

Compound Name1-[1-[1-(3-hydroxycyclohexanecarbonyl)oxypropan-2-yloxy]propan-2-yloxy]propan-2-yl 7-oxabicyclo[4.1.0]heptane-3-carboxylate
PubChem CID89382581
Molecular FormulaC23H38O8
Molecular Weight442.55 g/mol
Exact Mass442.26
IUPAC Name1-[1-[1-(3-hydroxycyclohexanecarbonyl)oxypropan-2-yloxy]propan-2-yloxy]propan-2-yl 7-oxabicyclo[4.1.0]heptane-3-carboxylate
SMILESCC(COC(=O)C1CCCC(O)C1)OCC(C)OCC(C)OC(=O)C1CCC2OC2C1
InChIInChI=1S/C23H38O8/c1-14(11-27-15(2)12-29-22(25)17-5-4-6-19(24)9-17)28-13-16(3)30-23(26)18-7-8-20-21(10-18)31-20/h14-21,24H,4-13H2,1-3H3
InChIKeyRPDMRZFSEMRHAD-UHFFFAOYSA-N
XLogP2.39
TPSA103.82 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.55
LogP ≤ 52.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 1-[1-[1-(3-hydroxycyclohexanecarbonyl)oxypropan-2-yloxy]propan-2-yloxy]propan-2-yl 7-oxabicyclo[4.1.0]heptane-3-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[1-[1-(3-hydroxycyclohexanecarbonyl)oxypropan-2-yloxy]propan-2-yloxy]propan-2-yl 7-oxabicyclo[4.1.0]heptane-3-carboxylate?
The IUPAC name of 1-[1-[1-(3-hydroxycyclohexanecarbonyl)oxypropan-2-yloxy]propan-2-yloxy]propan-2-yl 7-oxabicyclo[4.1.0]heptane-3-carboxylate (CID 89382581) is 1-[1-[1-(3-hydroxycyclohexanecarbonyl)oxypropan-2-yloxy]propan-2-yloxy]propan-2-yl 7-oxabicyclo[4.1.0]heptane-3-carboxylate.
What is the SMILES notation for 1-[1-[1-(3-hydroxycyclohexanecarbonyl)oxypropan-2-yloxy]propan-2-yloxy]propan-2-yl 7-oxabicyclo[4.1.0]heptane-3-carboxylate?
The canonical SMILES for 1-[1-[1-(3-hydroxycyclohexanecarbonyl)oxypropan-2-yloxy]propan-2-yloxy]propan-2-yl 7-oxabicyclo[4.1.0]heptane-3-carboxylate is CC(COC(=O)C1CCCC(O)C1)OCC(C)OCC(C)OC(=O)C1CCC2OC2C1.
What is the InChIKey of 1-[1-[1-(3-hydroxycyclohexanecarbonyl)oxypropan-2-yloxy]propan-2-yloxy]propan-2-yl 7-oxabicyclo[4.1.0]heptane-3-carboxylate?
The InChIKey is RPDMRZFSEMRHAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H38O8/c1-14(11-27-15(2)12-29-22(25)17-5-4-6-19(24)9-17)28-13-16(3)30-23(26)18-7-8-20-21(10-18)31-20/h14-21,24H,4-13H2,1-3H3.
What are the key properties of 1-[1-[1-(3-hydroxycyclohexanecarbonyl)oxypropan-2-yloxy]propan-2-yloxy]propan-2-yl 7-oxabicyclo[4.1.0]heptane-3-carboxylate?
1-[1-[1-(3-hydroxycyclohexanecarbonyl)oxypropan-2-yloxy]propan-2-yloxy]propan-2-yl 7-oxabicyclo[4.1.0]heptane-3-carboxylate has a molecular weight of 442.55 g/mol, XLogP of 2.39, 11 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-[1-(3-hydroxycyclohexanecarbonyl)oxypropan-2-yloxy]propan-2-yloxy]propan-2-yl 7-oxabicyclo[4.1.0]heptane-3-carboxylate is sourced from PubChem (CID 89382581), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).