3-[19-(7-oxabicyclo[4.1.0]heptan-3-yl)-10,10-bis[9-(7-oxabicyclo[4.1.0]heptan-3-yl)nonyl]nonadecyl]cyclohexan-1-ol

C61H110O4 — CID 89356895

IUPAC3-[19-(7-oxabicyclo[4.1.0]heptan-3-yl)-10,10-bis[9-(7-oxabicyclo[4.1.0]heptan-3-yl)nonyl]nonadecyl]cyclohexan-1-ol
SMILESOC1CCCC(CCCCCCCCCC(CCCCCCCCCC2CCC3OC3C2)(CCCCCCCCCC2CCC3OC3C2)CCCCCCCCCC2CCC3OC3C2)C1
InChIInChI=1S/C61H110O4/c62-54-35-29-34-50(46-54)30-21-13-5-1-9-17-25-42-61(43-26-18-10-2-6-14-22-31-51-36-39-55-58(47-51)63-55,44-27-19-11-3-7-15-23-32-52-37-40-56-59(48-52)64-56)45-28-20-12-4-8-16-24-33-53-38-41-57-60(49-53)65-57/h50-60,62H,1-49H2
InChIKeyBGPHQRIGDZGLLP-UHFFFAOYSA-N
MW907.55 g/mol
LogP18.27
Rot. Bonds40

About 3-[19-(7-oxabicyclo[4.1.0]heptan-3-yl)-10,10-bis[9-(7-oxabicyclo[4.1.0]heptan-3-yl)nonyl]nonadecyl]cyclohexan-1-ol

3-[19-(7-oxabicyclo[4.1.0]heptan-3-yl)-10,10-bis[9-(7-oxabicyclo[4.1.0]heptan-3-yl)nonyl]nonadecyl]cyclohexan-1-ol (PubChem CID 89356895) has the molecular formula C61H110O4 and a molecular weight of 907.55 g/mol. Its IUPAC name is 3-[19-(7-oxabicyclo[4.1.0]heptan-3-yl)-10,10-bis[9-(7-oxabicyclo[4.1.0]heptan-3-yl)nonyl]nonadecyl]cyclohexan-1-ol.

Molecular Properties

Compound Name3-[19-(7-oxabicyclo[4.1.0]heptan-3-yl)-10,10-bis[9-(7-oxabicyclo[4.1.0]heptan-3-yl)nonyl]nonadecyl]cyclohexan-1-ol
PubChem CID89356895
Molecular FormulaC61H110O4
Molecular Weight907.55 g/mol
Exact Mass906.84
IUPAC Name3-[19-(7-oxabicyclo[4.1.0]heptan-3-yl)-10,10-bis[9-(7-oxabicyclo[4.1.0]heptan-3-yl)nonyl]nonadecyl]cyclohexan-1-ol
SMILESOC1CCCC(CCCCCCCCCC(CCCCCCCCCC2CCC3OC3C2)(CCCCCCCCCC2CCC3OC3C2)CCCCCCCCCC2CCC3OC3C2)C1
InChIInChI=1S/C61H110O4/c62-54-35-29-34-50(46-54)30-21-13-5-1-9-17-25-42-61(43-26-18-10-2-6-14-22-31-51-36-39-55-58(47-51)63-55,44-27-19-11-3-7-15-23-32-52-37-40-56-59(48-52)64-56)45-28-20-12-4-8-16-24-33-53-38-41-57-60(49-53)65-57/h50-60,62H,1-49H2
InChIKeyBGPHQRIGDZGLLP-UHFFFAOYSA-N
XLogP18.27
TPSA57.82 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds40
Heavy Atoms65
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500907.55
LogP ≤ 518.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[19-(7-oxabicyclo[4.1.0]heptan-3-yl)-10,10-bis[9-(7-oxabicyclo[4.1.0]heptan-3-yl)nonyl]nonadecyl]cyclohexan-1-ol?
The IUPAC name of 3-[19-(7-oxabicyclo[4.1.0]heptan-3-yl)-10,10-bis[9-(7-oxabicyclo[4.1.0]heptan-3-yl)nonyl]nonadecyl]cyclohexan-1-ol (CID 89356895) is 3-[19-(7-oxabicyclo[4.1.0]heptan-3-yl)-10,10-bis[9-(7-oxabicyclo[4.1.0]heptan-3-yl)nonyl]nonadecyl]cyclohexan-1-ol.
What is the SMILES notation for 3-[19-(7-oxabicyclo[4.1.0]heptan-3-yl)-10,10-bis[9-(7-oxabicyclo[4.1.0]heptan-3-yl)nonyl]nonadecyl]cyclohexan-1-ol?
The canonical SMILES for 3-[19-(7-oxabicyclo[4.1.0]heptan-3-yl)-10,10-bis[9-(7-oxabicyclo[4.1.0]heptan-3-yl)nonyl]nonadecyl]cyclohexan-1-ol is OC1CCCC(CCCCCCCCCC(CCCCCCCCCC2CCC3OC3C2)(CCCCCCCCCC2CCC3OC3C2)CCCCCCCCCC2CCC3OC3C2)C1.
What is the InChIKey of 3-[19-(7-oxabicyclo[4.1.0]heptan-3-yl)-10,10-bis[9-(7-oxabicyclo[4.1.0]heptan-3-yl)nonyl]nonadecyl]cyclohexan-1-ol?
The InChIKey is BGPHQRIGDZGLLP-UHFFFAOYSA-N. The full InChI is InChI=1S/C61H110O4/c62-54-35-29-34-50(46-54)30-21-13-5-1-9-17-25-42-61(43-26-18-10-2-6-14-22-31-51-36-39-55-58(47-51)63-55,44-27-19-11-3-7-15-23-32-52-37-40-56-59(48-52)64-56)45-28-20-12-4-8-16-24-33-53-38-41-57-60(49-53)65-57/h50-60,62H,1-49H2.
What are the key properties of 3-[19-(7-oxabicyclo[4.1.0]heptan-3-yl)-10,10-bis[9-(7-oxabicyclo[4.1.0]heptan-3-yl)nonyl]nonadecyl]cyclohexan-1-ol?
3-[19-(7-oxabicyclo[4.1.0]heptan-3-yl)-10,10-bis[9-(7-oxabicyclo[4.1.0]heptan-3-yl)nonyl]nonadecyl]cyclohexan-1-ol has a molecular weight of 907.55 g/mol, XLogP of 18.27, 40 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[19-(7-oxabicyclo[4.1.0]heptan-3-yl)-10,10-bis[9-(7-oxabicyclo[4.1.0]heptan-3-yl)nonyl]nonadecyl]cyclohexan-1-ol is sourced from PubChem (CID 89356895), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).