bis[(3-methyl-7-oxabicyclo[4.1.0]heptan-3-yl)methyl] hexanedioate

C22H34O6 — CID 54210343

IUPACbis[(3-methyl-7-oxabicyclo[4.1.0]heptan-3-yl)methyl] hexanedioate
SMILESCC1(COC(=O)CCCCC(=O)OCC2(C)CCC3OC3C2)CCC2OC2C1
InChIInChI=1S/C22H34O6/c1-21(9-7-15-17(11-21)27-15)13-25-19(23)5-3-4-6-20(24)26-14-22(2)10-8-16-18(12-22)28-16/h15-18H,3-14H2,1-2H3
InChIKeyPVNHEGXKJOZSPG-UHFFFAOYSA-N
MW394.51 g/mol
LogP3.55
Rot. Bonds9

About bis[(3-methyl-7-oxabicyclo[4.1.0]heptan-3-yl)methyl] hexanedioate

bis[(3-methyl-7-oxabicyclo[4.1.0]heptan-3-yl)methyl] hexanedioate (PubChem CID 54210343) has the molecular formula C22H34O6 and a molecular weight of 394.51 g/mol. Its IUPAC name is bis[(3-methyl-7-oxabicyclo[4.1.0]heptan-3-yl)methyl] hexanedioate.

Molecular Properties

Compound Namebis[(3-methyl-7-oxabicyclo[4.1.0]heptan-3-yl)methyl] hexanedioate
PubChem CID54210343
Molecular FormulaC22H34O6
Molecular Weight394.51 g/mol
Exact Mass394.24
IUPAC Namebis[(3-methyl-7-oxabicyclo[4.1.0]heptan-3-yl)methyl] hexanedioate
SMILESCC1(COC(=O)CCCCC(=O)OCC2(C)CCC3OC3C2)CCC2OC2C1
InChIInChI=1S/C22H34O6/c1-21(9-7-15-17(11-21)27-15)13-25-19(23)5-3-4-6-20(24)26-14-22(2)10-8-16-18(12-22)28-16/h15-18H,3-14H2,1-2H3
InChIKeyPVNHEGXKJOZSPG-UHFFFAOYSA-N
XLogP3.55
TPSA77.66 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.51
LogP ≤ 53.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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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Related Compounds

but-2-enyl 3-methyl-7-oxabicyclo[4.1.0]heptane-3-carboxylate
CID 141255447
bis[2-(7-oxabicyclo[4.1.0]heptan-3-yl)ethyl] hexanedioate
CID 142748785
1-O-[[(1R,3R,6R)-7-oxabicyclo[4.1.0]heptan-3-yl]methyl] 6-O-[[(1R,3S,6R)-7-oxabicyclo[4.1.0]heptan-3-yl]methyl] hexanedioate
CID 98097153
(3-methyloxetan-3-yl)methyl 4-methoxybutanoate
CID 59196931
(1S,6S)-3,3-dimethyl-7-oxabicyclo[4.1.0]heptane
CID 98113382
7-oxabicyclo[4.1.0]heptan-3-ylmethyl 5-(7-oxabicyclo[4.1.0]heptan-3-ylmethoxy)pentanoate
CID 21305749
bis[(6-methyl-7-oxabicyclo[4.1.0]heptan-3-yl)methyl] hexanedioate
CID 58908108
[3-(sulfanylmethyl)-7-oxabicyclo[2.2.1]heptan-2-yl]methyl pentanoate
CID 57238573
7-oxabicyclo[4.1.0]heptan-3-ylmethyl 7-[4-[7-(7-oxabicyclo[4.1.0]heptan-3-ylmethoxy)-7-oxoheptanoyl]-7-oxabicyclo[4.1.0]heptan-3-yl]-7-oxoheptanoate
CID 160970130
2-[9-(3-propyloxiran-2-yl)nonanoyloxy]ethyl 9-(3-propyloxiran-2-yl)nonanoate
CID 101288783
[4-(pentanoyloxymethyl)-7-oxabicyclo[4.1.0]heptan-3-yl]methyl pentanoate
CID 59735654
[(2S,5S)-2-(hydroxymethyl)-5-(2-oxo-2-tetradecoxyethyl)oxolan-2-yl]methyl hexanoate
CID 101041814

Frequently Asked Questions

What is the IUPAC name of bis[(3-methyl-7-oxabicyclo[4.1.0]heptan-3-yl)methyl] hexanedioate?
The IUPAC name of bis[(3-methyl-7-oxabicyclo[4.1.0]heptan-3-yl)methyl] hexanedioate (CID 54210343) is bis[(3-methyl-7-oxabicyclo[4.1.0]heptan-3-yl)methyl] hexanedioate.
What is the SMILES notation for bis[(3-methyl-7-oxabicyclo[4.1.0]heptan-3-yl)methyl] hexanedioate?
The canonical SMILES for bis[(3-methyl-7-oxabicyclo[4.1.0]heptan-3-yl)methyl] hexanedioate is CC1(COC(=O)CCCCC(=O)OCC2(C)CCC3OC3C2)CCC2OC2C1.
What is the InChIKey of bis[(3-methyl-7-oxabicyclo[4.1.0]heptan-3-yl)methyl] hexanedioate?
The InChIKey is PVNHEGXKJOZSPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H34O6/c1-21(9-7-15-17(11-21)27-15)13-25-19(23)5-3-4-6-20(24)26-14-22(2)10-8-16-18(12-22)28-16/h15-18H,3-14H2,1-2H3.
What are the key properties of bis[(3-methyl-7-oxabicyclo[4.1.0]heptan-3-yl)methyl] hexanedioate?
bis[(3-methyl-7-oxabicyclo[4.1.0]heptan-3-yl)methyl] hexanedioate has a molecular weight of 394.51 g/mol, XLogP of 3.55, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for bis[(3-methyl-7-oxabicyclo[4.1.0]heptan-3-yl)methyl] hexanedioate is sourced from PubChem (CID 54210343), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).