5-O-[(2-methyloxan-4-yl)methyl] 1-O-(7-oxabicyclo[4.1.0]heptan-3-ylmethyl) 2-methylpentanedioate

C20H32O6 — CID 156511246

IUPAC5-O-[(2-methyloxan-4-yl)methyl] 1-O-(7-oxabicyclo[4.1.0]heptan-3-ylmethyl) 2-methylpentanedioate
SMILESCC1CC(COC(=O)CCC(C)C(=O)OCC2CCC3OC3C2)CCO1
InChIInChI=1S/C20H32O6/c1-13(20(22)25-12-15-4-5-17-18(10-15)26-17)3-6-19(21)24-11-16-7-8-23-14(2)9-16/h13-18H,3-12H2,1-2H3
InChIKeyXIUHJYIXMWTNJA-UHFFFAOYSA-N
MW368.47 g/mol
LogP2.87
Rot. Bonds8

About 5-O-[(2-methyloxan-4-yl)methyl] 1-O-(7-oxabicyclo[4.1.0]heptan-3-ylmethyl) 2-methylpentanedioate

5-O-[(2-methyloxan-4-yl)methyl] 1-O-(7-oxabicyclo[4.1.0]heptan-3-ylmethyl) 2-methylpentanedioate (PubChem CID 156511246) has the molecular formula C20H32O6 and a molecular weight of 368.47 g/mol. Its IUPAC name is 5-O-[(2-methyloxan-4-yl)methyl] 1-O-(7-oxabicyclo[4.1.0]heptan-3-ylmethyl) 2-methylpentanedioate.

Molecular Properties

Compound Name5-O-[(2-methyloxan-4-yl)methyl] 1-O-(7-oxabicyclo[4.1.0]heptan-3-ylmethyl) 2-methylpentanedioate
PubChem CID156511246
Molecular FormulaC20H32O6
Molecular Weight368.47 g/mol
Exact Mass368.22
IUPAC Name5-O-[(2-methyloxan-4-yl)methyl] 1-O-(7-oxabicyclo[4.1.0]heptan-3-ylmethyl) 2-methylpentanedioate
SMILESCC1CC(COC(=O)CCC(C)C(=O)OCC2CCC3OC3C2)CCO1
InChIInChI=1S/C20H32O6/c1-13(20(22)25-12-15-4-5-17-18(10-15)26-17)3-6-19(21)24-11-16-7-8-23-14(2)9-16/h13-18H,3-12H2,1-2H3
InChIKeyXIUHJYIXMWTNJA-UHFFFAOYSA-N
XLogP2.87
TPSA74.36 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.47
LogP ≤ 52.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

7-oxabicyclo[4.1.0]heptan-3-ylmethyl 4,5,5-trimethylhexanoate
CID 118214261
ethane;(2-methyloxan-4-yl)methyl 7-oxabicyclo[4.1.0]heptane-3-carboxylate
CID 142894147
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-[(2-methyloxan-4-yl)methoxymethoxymethyl]-7-oxabicyclo[4.1.0]heptane
CID 145238126
7-oxabicyclo[4.1.0]heptan-3-ylmethyl 3-(7-oxabicyclo[4.1.0]heptan-3-yl)propanoate
CID 59936733
7-oxabicyclo[4.1.0]heptan-3-ylmethyl 2,4,4-trimethylpentanoate
CID 145193402
7-oxabicyclo[4.1.0]heptan-3-ylmethyl 3,4,4-trimethylpentanoate
CID 118260475
[4-[(2-methyloxane-4-carbonyl)oxymethyl]cyclohexyl]methyl 7-oxabicyclo[4.1.0]heptane-3-carboxylate
CID 118214226
7-oxabicyclo[4.1.0]heptan-3-ylmethyl 2-hydroxyacetate
CID 59330504
5-(7-oxabicyclo[4.1.0]heptan-3-ylmethoxy)-5-oxopentanoic acid
CID 154286956
tetrakis[2-(7-oxabicyclo[4.1.0]heptan-3-ylmethoxy)-2-oxoethyl] pentane-1,2,3,5-tetracarboxylate
CID 140922087
7-oxabicyclo[4.1.0]heptan-3-ylmethyl 2-methyl-4-(7-oxabicyclo[4.1.0]heptan-3-yl)pent-4-enoate
CID 143374474

Frequently Asked Questions

What is the IUPAC name of 5-O-[(2-methyloxan-4-yl)methyl] 1-O-(7-oxabicyclo[4.1.0]heptan-3-ylmethyl) 2-methylpentanedioate?
The IUPAC name of 5-O-[(2-methyloxan-4-yl)methyl] 1-O-(7-oxabicyclo[4.1.0]heptan-3-ylmethyl) 2-methylpentanedioate (CID 156511246) is 5-O-[(2-methyloxan-4-yl)methyl] 1-O-(7-oxabicyclo[4.1.0]heptan-3-ylmethyl) 2-methylpentanedioate.
What is the SMILES notation for 5-O-[(2-methyloxan-4-yl)methyl] 1-O-(7-oxabicyclo[4.1.0]heptan-3-ylmethyl) 2-methylpentanedioate?
The canonical SMILES for 5-O-[(2-methyloxan-4-yl)methyl] 1-O-(7-oxabicyclo[4.1.0]heptan-3-ylmethyl) 2-methylpentanedioate is CC1CC(COC(=O)CCC(C)C(=O)OCC2CCC3OC3C2)CCO1.
What is the InChIKey of 5-O-[(2-methyloxan-4-yl)methyl] 1-O-(7-oxabicyclo[4.1.0]heptan-3-ylmethyl) 2-methylpentanedioate?
The InChIKey is XIUHJYIXMWTNJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H32O6/c1-13(20(22)25-12-15-4-5-17-18(10-15)26-17)3-6-19(21)24-11-16-7-8-23-14(2)9-16/h13-18H,3-12H2,1-2H3.
What are the key properties of 5-O-[(2-methyloxan-4-yl)methyl] 1-O-(7-oxabicyclo[4.1.0]heptan-3-ylmethyl) 2-methylpentanedioate?
5-O-[(2-methyloxan-4-yl)methyl] 1-O-(7-oxabicyclo[4.1.0]heptan-3-ylmethyl) 2-methylpentanedioate has a molecular weight of 368.47 g/mol, XLogP of 2.87, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-O-[(2-methyloxan-4-yl)methyl] 1-O-(7-oxabicyclo[4.1.0]heptan-3-ylmethyl) 2-methylpentanedioate is sourced from PubChem (CID 156511246), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).