bis(3-methyl-4-[2-[2-[(4-methyl-7-oxabicyclo[4.1.0]heptan-3-yl)methoxy]ethoxy]ethoxymethyl]-7-oxabicyclo[4.1.0]heptane);hydrate

C40H70O11 — CID 20533675

IUPACbis(3-methyl-4-[2-[2-[(4-methyl-7-oxabicyclo[4.1.0]heptan-3-yl)methoxy]ethoxy]ethoxymethyl]-7-oxabicyclo[4.1.0]heptane);hydrate
SMILESCC1CC2OC2CC1COCCOCCOCC1CC2OC2CC1C.CC1CC2OC2CC1COCCOCCOCC1CC2OC2CC1C.O
InChIInChI=1S/2C20H34O5.H2O/c2*1-13-7-17-19(24-17)9-15(13)11-22-5-3-21-4-6-23-12-16-10-20-18(25-20)8-14(16)2;/h2*13-20H,3-12H2,1-2H3;1H2
InChIKeyQIFXFWNHGGRHCD-UHFFFAOYSA-N
MW726.99 g/mol
LogP4.50
Rot. Bonds20

About bis(3-methyl-4-[2-[2-[(4-methyl-7-oxabicyclo[4.1.0]heptan-3-yl)methoxy]ethoxy]ethoxymethyl]-7-oxabicyclo[4.1.0]heptane);hydrate

bis(3-methyl-4-[2-[2-[(4-methyl-7-oxabicyclo[4.1.0]heptan-3-yl)methoxy]ethoxy]ethoxymethyl]-7-oxabicyclo[4.1.0]heptane);hydrate (PubChem CID 20533675) has the molecular formula C40H70O11 and a molecular weight of 726.99 g/mol. Its IUPAC name is bis(3-methyl-4-[2-[2-[(4-methyl-7-oxabicyclo[4.1.0]heptan-3-yl)methoxy]ethoxy]ethoxymethyl]-7-oxabicyclo[4.1.0]heptane);hydrate.

Molecular Properties

Compound Namebis(3-methyl-4-[2-[2-[(4-methyl-7-oxabicyclo[4.1.0]heptan-3-yl)methoxy]ethoxy]ethoxymethyl]-7-oxabicyclo[4.1.0]heptane);hydrate
PubChem CID20533675
Molecular FormulaC40H70O11
Molecular Weight726.99 g/mol
Exact Mass726.49
IUPAC Namebis(3-methyl-4-[2-[2-[(4-methyl-7-oxabicyclo[4.1.0]heptan-3-yl)methoxy]ethoxy]ethoxymethyl]-7-oxabicyclo[4.1.0]heptane);hydrate
SMILESCC1CC2OC2CC1COCCOCCOCC1CC2OC2CC1C.CC1CC2OC2CC1COCCOCCOCC1CC2OC2CC1C.O
InChIInChI=1S/2C20H34O5.H2O/c2*1-13-7-17-19(24-17)9-15(13)11-22-5-3-21-4-6-23-12-16-10-20-18(25-20)8-14(16)2;/h2*13-20H,3-12H2,1-2H3;1H2
InChIKeyQIFXFWNHGGRHCD-UHFFFAOYSA-N
XLogP4.50
TPSA137.00 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds20
Heavy Atoms51
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500726.99
LogP ≤ 54.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

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 bis(3-methyl-4-[2-[2-[(4-methyl-7-oxabicyclo[4.1.0]heptan-3-yl)methoxy]ethoxy]ethoxymethyl]-7-oxabicyclo[4.1.0]heptane);hydrate?
The IUPAC name of bis(3-methyl-4-[2-[2-[(4-methyl-7-oxabicyclo[4.1.0]heptan-3-yl)methoxy]ethoxy]ethoxymethyl]-7-oxabicyclo[4.1.0]heptane);hydrate (CID 20533675) is bis(3-methyl-4-[2-[2-[(4-methyl-7-oxabicyclo[4.1.0]heptan-3-yl)methoxy]ethoxy]ethoxymethyl]-7-oxabicyclo[4.1.0]heptane);hydrate.
What is the SMILES notation for bis(3-methyl-4-[2-[2-[(4-methyl-7-oxabicyclo[4.1.0]heptan-3-yl)methoxy]ethoxy]ethoxymethyl]-7-oxabicyclo[4.1.0]heptane);hydrate?
The canonical SMILES for bis(3-methyl-4-[2-[2-[(4-methyl-7-oxabicyclo[4.1.0]heptan-3-yl)methoxy]ethoxy]ethoxymethyl]-7-oxabicyclo[4.1.0]heptane);hydrate is CC1CC2OC2CC1COCCOCCOCC1CC2OC2CC1C.CC1CC2OC2CC1COCCOCCOCC1CC2OC2CC1C.O.
What is the InChIKey of bis(3-methyl-4-[2-[2-[(4-methyl-7-oxabicyclo[4.1.0]heptan-3-yl)methoxy]ethoxy]ethoxymethyl]-7-oxabicyclo[4.1.0]heptane);hydrate?
The InChIKey is QIFXFWNHGGRHCD-UHFFFAOYSA-N. The full InChI is InChI=1S/2C20H34O5.H2O/c2*1-13-7-17-19(24-17)9-15(13)11-22-5-3-21-4-6-23-12-16-10-20-18(25-20)8-14(16)2;/h2*13-20H,3-12H2,1-2H3;1H2.
What are the key properties of bis(3-methyl-4-[2-[2-[(4-methyl-7-oxabicyclo[4.1.0]heptan-3-yl)methoxy]ethoxy]ethoxymethyl]-7-oxabicyclo[4.1.0]heptane);hydrate?
bis(3-methyl-4-[2-[2-[(4-methyl-7-oxabicyclo[4.1.0]heptan-3-yl)methoxy]ethoxy]ethoxymethyl]-7-oxabicyclo[4.1.0]heptane);hydrate has a molecular weight of 726.99 g/mol, XLogP of 4.50, 20 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for bis(3-methyl-4-[2-[2-[(4-methyl-7-oxabicyclo[4.1.0]heptan-3-yl)methoxy]ethoxy]ethoxymethyl]-7-oxabicyclo[4.1.0]heptane);hydrate is sourced from PubChem (CID 20533675), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).