3-[19-(7-oxabicyclo[4.1.0]heptan-3-yl)-10-[9-(6-oxabicyclo[3.1.1]heptan-3-yl)nonyl]nonadecyl]-7-oxabicyclo[4.1.0]heptane

C46H82O3 — CID 123348890

IUPAC3-[19-(7-oxabicyclo[4.1.0]heptan-3-yl)-10-[9-(6-oxabicyclo[3.1.1]heptan-3-yl)nonyl]nonadecyl]-7-oxabicyclo[4.1.0]heptane
SMILESC(CCCCC(CCCCCCCCCC1CCC2OC2C1)CCCCCCCCCC1CCC2OC2C1)CCCCC1CC2CC(C1)O2
InChIInChI=1S/C46H82O3/c1(7-13-19-25-38-28-30-43-45(34-38)48-43)4-10-16-22-37(23-17-11-5-2-8-14-20-26-39-29-31-44-46(35-39)49-44)24-18-12-6-3-9-15-21-27-40-32-41-36-42(33-40)47-41/h37-46H,1-36H2
InChIKeyPUTOKDMNXOJAQG-UHFFFAOYSA-N
MW683.16 g/mol
LogP13.84
Rot. Bonds30

About 3-[19-(7-oxabicyclo[4.1.0]heptan-3-yl)-10-[9-(6-oxabicyclo[3.1.1]heptan-3-yl)nonyl]nonadecyl]-7-oxabicyclo[4.1.0]heptane

3-[19-(7-oxabicyclo[4.1.0]heptan-3-yl)-10-[9-(6-oxabicyclo[3.1.1]heptan-3-yl)nonyl]nonadecyl]-7-oxabicyclo[4.1.0]heptane (PubChem CID 123348890) has the molecular formula C46H82O3 and a molecular weight of 683.16 g/mol. Its IUPAC name is 3-[19-(7-oxabicyclo[4.1.0]heptan-3-yl)-10-[9-(6-oxabicyclo[3.1.1]heptan-3-yl)nonyl]nonadecyl]-7-oxabicyclo[4.1.0]heptane.

Molecular Properties

Compound Name3-[19-(7-oxabicyclo[4.1.0]heptan-3-yl)-10-[9-(6-oxabicyclo[3.1.1]heptan-3-yl)nonyl]nonadecyl]-7-oxabicyclo[4.1.0]heptane
PubChem CID123348890
Molecular FormulaC46H82O3
Molecular Weight683.16 g/mol
Exact Mass682.63
IUPAC Name3-[19-(7-oxabicyclo[4.1.0]heptan-3-yl)-10-[9-(6-oxabicyclo[3.1.1]heptan-3-yl)nonyl]nonadecyl]-7-oxabicyclo[4.1.0]heptane
SMILESC(CCCCC(CCCCCCCCCC1CCC2OC2C1)CCCCCCCCCC1CCC2OC2C1)CCCCC1CC2CC(C1)O2
InChIInChI=1S/C46H82O3/c1(7-13-19-25-38-28-30-43-45(34-38)48-43)4-10-16-22-37(23-17-11-5-2-8-14-20-26-39-29-31-44-46(35-39)49-44)24-18-12-6-3-9-15-21-27-40-32-41-36-42(33-40)47-41/h37-46H,1-36H2
InChIKeyPUTOKDMNXOJAQG-UHFFFAOYSA-N
XLogP13.84
TPSA34.29 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds30
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500683.16
LogP ≤ 513.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 3-[19-(7-oxabicyclo[4.1.0]heptan-3-yl)-10-[9-(6-oxabicyclo[3.1.1]heptan-3-yl)nonyl]nonadecyl]-7-oxabicyclo[4.1.0]heptane with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-[19-(7-oxabicyclo[4.1.0]heptan-3-yl)-10-[9-(6-oxabicyclo[3.1.1]heptan-3-yl)nonyl]nonadecyl]-7-oxabicyclo[4.1.0]heptane?
The IUPAC name of 3-[19-(7-oxabicyclo[4.1.0]heptan-3-yl)-10-[9-(6-oxabicyclo[3.1.1]heptan-3-yl)nonyl]nonadecyl]-7-oxabicyclo[4.1.0]heptane (CID 123348890) is 3-[19-(7-oxabicyclo[4.1.0]heptan-3-yl)-10-[9-(6-oxabicyclo[3.1.1]heptan-3-yl)nonyl]nonadecyl]-7-oxabicyclo[4.1.0]heptane.
What is the SMILES notation for 3-[19-(7-oxabicyclo[4.1.0]heptan-3-yl)-10-[9-(6-oxabicyclo[3.1.1]heptan-3-yl)nonyl]nonadecyl]-7-oxabicyclo[4.1.0]heptane?
The canonical SMILES for 3-[19-(7-oxabicyclo[4.1.0]heptan-3-yl)-10-[9-(6-oxabicyclo[3.1.1]heptan-3-yl)nonyl]nonadecyl]-7-oxabicyclo[4.1.0]heptane is C(CCCCC(CCCCCCCCCC1CCC2OC2C1)CCCCCCCCCC1CCC2OC2C1)CCCCC1CC2CC(C1)O2.
What is the InChIKey of 3-[19-(7-oxabicyclo[4.1.0]heptan-3-yl)-10-[9-(6-oxabicyclo[3.1.1]heptan-3-yl)nonyl]nonadecyl]-7-oxabicyclo[4.1.0]heptane?
The InChIKey is PUTOKDMNXOJAQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H82O3/c1(7-13-19-25-38-28-30-43-45(34-38)48-43)4-10-16-22-37(23-17-11-5-2-8-14-20-26-39-29-31-44-46(35-39)49-44)24-18-12-6-3-9-15-21-27-40-32-41-36-42(33-40)47-41/h37-46H,1-36H2.
What are the key properties of 3-[19-(7-oxabicyclo[4.1.0]heptan-3-yl)-10-[9-(6-oxabicyclo[3.1.1]heptan-3-yl)nonyl]nonadecyl]-7-oxabicyclo[4.1.0]heptane?
3-[19-(7-oxabicyclo[4.1.0]heptan-3-yl)-10-[9-(6-oxabicyclo[3.1.1]heptan-3-yl)nonyl]nonadecyl]-7-oxabicyclo[4.1.0]heptane has a molecular weight of 683.16 g/mol, XLogP of 13.84, 30 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[19-(7-oxabicyclo[4.1.0]heptan-3-yl)-10-[9-(6-oxabicyclo[3.1.1]heptan-3-yl)nonyl]nonadecyl]-7-oxabicyclo[4.1.0]heptane is sourced from PubChem (CID 123348890), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).