[6-[6-[6-[6-(7-oxabicyclo[4.1.0]heptan-3-ylmethoxy)-6-oxohexoxy]-6-oxohexoxy]-6-oxohexoxy]-6-oxohexyl] 7-oxabicyclo[4.1.0]heptane-3-carboxylate

C38H60O12 — CID 101196345

IUPAC[6-[6-[6-[6-(7-oxabicyclo[4.1.0]heptan-3-ylmethoxy)-6-oxohexoxy]-6-oxohexoxy]-6-oxohexoxy]-6-oxohexyl] 7-oxabicyclo[4.1.0]heptane-3-carboxylate
SMILESO=C(CCCCCOC(=O)CCCCCOC(=O)C1CCC2OC2C1)OCCCCCC(=O)OCCCCCC(=O)OCC1CCC2OC2C1
InChIInChI=1S/C38H60O12/c39-34(13-5-2-10-22-45-36(41)15-7-4-12-24-47-38(43)29-18-20-31-33(26-29)50-31)44-21-9-1-6-14-35(40)46-23-11-3-8-16-37(42)48-27-28-17-19-30-32(25-28)49-30/h28-33H,1-27H2
InChIKeyQZHYQTNDOSXLSM-UHFFFAOYSA-N
MW708.89 g/mol
LogP6.08
Rot. Bonds27

About [6-[6-[6-[6-(7-oxabicyclo[4.1.0]heptan-3-ylmethoxy)-6-oxohexoxy]-6-oxohexoxy]-6-oxohexoxy]-6-oxohexyl] 7-oxabicyclo[4.1.0]heptane-3-carboxylate

[6-[6-[6-[6-(7-oxabicyclo[4.1.0]heptan-3-ylmethoxy)-6-oxohexoxy]-6-oxohexoxy]-6-oxohexoxy]-6-oxohexyl] 7-oxabicyclo[4.1.0]heptane-3-carboxylate (PubChem CID 101196345) has the molecular formula C38H60O12 and a molecular weight of 708.89 g/mol. Its IUPAC name is [6-[6-[6-[6-(7-oxabicyclo[4.1.0]heptan-3-ylmethoxy)-6-oxohexoxy]-6-oxohexoxy]-6-oxohexoxy]-6-oxohexyl] 7-oxabicyclo[4.1.0]heptane-3-carboxylate.

Molecular Properties

Compound Name[6-[6-[6-[6-(7-oxabicyclo[4.1.0]heptan-3-ylmethoxy)-6-oxohexoxy]-6-oxohexoxy]-6-oxohexoxy]-6-oxohexyl] 7-oxabicyclo[4.1.0]heptane-3-carboxylate
PubChem CID101196345
Molecular FormulaC38H60O12
Molecular Weight708.89 g/mol
Exact Mass708.41
IUPAC Name[6-[6-[6-[6-(7-oxabicyclo[4.1.0]heptan-3-ylmethoxy)-6-oxohexoxy]-6-oxohexoxy]-6-oxohexoxy]-6-oxohexyl] 7-oxabicyclo[4.1.0]heptane-3-carboxylate
SMILESO=C(CCCCCOC(=O)CCCCCOC(=O)C1CCC2OC2C1)OCCCCCC(=O)OCCCCCC(=O)OCC1CCC2OC2C1
InChIInChI=1S/C38H60O12/c39-34(13-5-2-10-22-45-36(41)15-7-4-12-24-47-38(43)29-18-20-31-33(26-29)50-31)44-21-9-1-6-14-35(40)46-23-11-3-8-16-37(42)48-27-28-17-19-30-32(25-28)49-30/h28-33H,1-27H2
InChIKeyQZHYQTNDOSXLSM-UHFFFAOYSA-N
XLogP6.08
TPSA156.56 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds27
Heavy Atoms50
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500708.89
LogP ≤ 56.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Analyze [6-[6-[6-[6-(7-oxabicyclo[4.1.0]heptan-3-ylmethoxy)-6-oxohexoxy]-6-oxohexoxy]-6-oxohexoxy]-6-oxohexyl] 7-oxabicyclo[4.1.0]heptane-3-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [6-[6-[6-[6-(7-oxabicyclo[4.1.0]heptan-3-ylmethoxy)-6-oxohexoxy]-6-oxohexoxy]-6-oxohexoxy]-6-oxohexyl] 7-oxabicyclo[4.1.0]heptane-3-carboxylate?
The IUPAC name of [6-[6-[6-[6-(7-oxabicyclo[4.1.0]heptan-3-ylmethoxy)-6-oxohexoxy]-6-oxohexoxy]-6-oxohexoxy]-6-oxohexyl] 7-oxabicyclo[4.1.0]heptane-3-carboxylate (CID 101196345) is [6-[6-[6-[6-(7-oxabicyclo[4.1.0]heptan-3-ylmethoxy)-6-oxohexoxy]-6-oxohexoxy]-6-oxohexoxy]-6-oxohexyl] 7-oxabicyclo[4.1.0]heptane-3-carboxylate.
What is the SMILES notation for [6-[6-[6-[6-(7-oxabicyclo[4.1.0]heptan-3-ylmethoxy)-6-oxohexoxy]-6-oxohexoxy]-6-oxohexoxy]-6-oxohexyl] 7-oxabicyclo[4.1.0]heptane-3-carboxylate?
The canonical SMILES for [6-[6-[6-[6-(7-oxabicyclo[4.1.0]heptan-3-ylmethoxy)-6-oxohexoxy]-6-oxohexoxy]-6-oxohexoxy]-6-oxohexyl] 7-oxabicyclo[4.1.0]heptane-3-carboxylate is O=C(CCCCCOC(=O)CCCCCOC(=O)C1CCC2OC2C1)OCCCCCC(=O)OCCCCCC(=O)OCC1CCC2OC2C1.
What is the InChIKey of [6-[6-[6-[6-(7-oxabicyclo[4.1.0]heptan-3-ylmethoxy)-6-oxohexoxy]-6-oxohexoxy]-6-oxohexoxy]-6-oxohexyl] 7-oxabicyclo[4.1.0]heptane-3-carboxylate?
The InChIKey is QZHYQTNDOSXLSM-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H60O12/c39-34(13-5-2-10-22-45-36(41)15-7-4-12-24-47-38(43)29-18-20-31-33(26-29)50-31)44-21-9-1-6-14-35(40)46-23-11-3-8-16-37(42)48-27-28-17-19-30-32(25-28)49-30/h28-33H,1-27H2.
What are the key properties of [6-[6-[6-[6-(7-oxabicyclo[4.1.0]heptan-3-ylmethoxy)-6-oxohexoxy]-6-oxohexoxy]-6-oxohexoxy]-6-oxohexyl] 7-oxabicyclo[4.1.0]heptane-3-carboxylate?
[6-[6-[6-[6-(7-oxabicyclo[4.1.0]heptan-3-ylmethoxy)-6-oxohexoxy]-6-oxohexoxy]-6-oxohexoxy]-6-oxohexyl] 7-oxabicyclo[4.1.0]heptane-3-carboxylate has a molecular weight of 708.89 g/mol, XLogP of 6.08, 27 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for [6-[6-[6-[6-(7-oxabicyclo[4.1.0]heptan-3-ylmethoxy)-6-oxohexoxy]-6-oxohexoxy]-6-oxohexoxy]-6-oxohexyl] 7-oxabicyclo[4.1.0]heptane-3-carboxylate is sourced from PubChem (CID 101196345), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).