bis(5-methyl-7-oxabicyclo[4.1.0]heptan-2-yl) hexanedioate

C20H30O6 — CID 57065727

IUPACbis(5-methyl-7-oxabicyclo[4.1.0]heptan-2-yl) hexanedioate
SMILESCC1CCC(OC(=O)CCCCC(=O)OC2CCC(C)C3OC23)C2OC12
InChIInChI=1S/C20H30O6/c1-11-7-9-13(19-17(11)25-19)23-15(21)5-3-4-6-16(22)24-14-10-8-12(2)18-20(14)26-18/h11-14,17-20H,3-10H2,1-2H3
InChIKeyOKRFAFCYWVDJQG-UHFFFAOYSA-N
MW366.45 g/mol
LogP2.77
Rot. Bonds7

About bis(5-methyl-7-oxabicyclo[4.1.0]heptan-2-yl) hexanedioate

bis(5-methyl-7-oxabicyclo[4.1.0]heptan-2-yl) hexanedioate (PubChem CID 57065727) has the molecular formula C20H30O6 and a molecular weight of 366.45 g/mol. Its IUPAC name is bis(5-methyl-7-oxabicyclo[4.1.0]heptan-2-yl) hexanedioate.

Molecular Properties

Compound Namebis(5-methyl-7-oxabicyclo[4.1.0]heptan-2-yl) hexanedioate
PubChem CID57065727
Molecular FormulaC20H30O6
Molecular Weight366.45 g/mol
Exact Mass366.20
IUPAC Namebis(5-methyl-7-oxabicyclo[4.1.0]heptan-2-yl) hexanedioate
SMILESCC1CCC(OC(=O)CCCCC(=O)OC2CCC(C)C3OC23)C2OC12
InChIInChI=1S/C20H30O6/c1-11-7-9-13(19-17(11)25-19)23-15(21)5-3-4-6-16(22)24-14-10-8-12(2)18-20(14)26-18/h11-14,17-20H,3-10H2,1-2H3
InChIKeyOKRFAFCYWVDJQG-UHFFFAOYSA-N
XLogP2.77
TPSA77.66 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.45
LogP ≤ 52.77
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

5-[[(1R,3aR,4S,6aS)-4-methyl-1,2,3,3a,4,5,6,6a-octahydropentalen-1-yl]oxy]-5-oxopentanoic acid
CID 122693460
1-O-[(1R,3R,4S)-3,4-dimethylcyclohexyl] 7-O-[(1R,3R,6S)-7-oxabicyclo[4.1.0]heptan-3-yl] heptanedioate
CID 170274436
(4-docosanoyloxyoxolan-3-yl) docosanoate
CID 22892352
4-(2,5-dimethylcyclohexyl)oxy-4-oxobutanoic acid
CID 135170741
[(1S,2R,3S)-2,3-dimethylcyclopentyl] 2-chloroacetate
CID 10012758
1-O-heptadecyl 6-O-(2-methylcyclohexyl) hexanedioate
CID 91713389
(3-butanoyloxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl) pentanoate
CID 77273169
[(3R,5S)-5-hexanoyloxy-4-hydroxyoxan-3-yl] hexanoate
CID 129219687
(2-methoxycyclohexyl) hexanoate
CID 78887524
[(1S,5S,8R,12R)-1,5,9,9-tetramethyl-10-oxatricyclo[6.2.2.02,6]dodecan-12-yl] hexanoate
CID 6428966
[(1S,2R)-2-methylcyclohexyl] butanoate
CID 91695904
cyclopropyl decanoate
CID 154321154

Frequently Asked Questions

What is the IUPAC name of bis(5-methyl-7-oxabicyclo[4.1.0]heptan-2-yl) hexanedioate?
The IUPAC name of bis(5-methyl-7-oxabicyclo[4.1.0]heptan-2-yl) hexanedioate (CID 57065727) is bis(5-methyl-7-oxabicyclo[4.1.0]heptan-2-yl) hexanedioate.
What is the SMILES notation for bis(5-methyl-7-oxabicyclo[4.1.0]heptan-2-yl) hexanedioate?
The canonical SMILES for bis(5-methyl-7-oxabicyclo[4.1.0]heptan-2-yl) hexanedioate is CC1CCC(OC(=O)CCCCC(=O)OC2CCC(C)C3OC23)C2OC12.
What is the InChIKey of bis(5-methyl-7-oxabicyclo[4.1.0]heptan-2-yl) hexanedioate?
The InChIKey is OKRFAFCYWVDJQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H30O6/c1-11-7-9-13(19-17(11)25-19)23-15(21)5-3-4-6-16(22)24-14-10-8-12(2)18-20(14)26-18/h11-14,17-20H,3-10H2,1-2H3.
What are the key properties of bis(5-methyl-7-oxabicyclo[4.1.0]heptan-2-yl) hexanedioate?
bis(5-methyl-7-oxabicyclo[4.1.0]heptan-2-yl) hexanedioate has a molecular weight of 366.45 g/mol, XLogP of 2.77, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for bis(5-methyl-7-oxabicyclo[4.1.0]heptan-2-yl) hexanedioate is sourced from PubChem (CID 57065727), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).