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

C20H30O6 — CID 98097153

IUPAC1-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
SMILESO=C(CCCCC(=O)OC[C@@H]1CC[C@H]2O[C@@H]2C1)OC[C@H]1CC[C@H]2O[C@@H]2C1
InChIInChI=1S/C20H30O6/c21-19(23-11-13-5-7-15-17(9-13)25-15)3-1-2-4-20(22)24-12-14-6-8-16-18(10-14)26-16/h13-18H,1-12H2/t13-,14+,15-,16-,17-,18-/m1/s1
InChIKeyDJUWPHRCMMMSCV-SISKNIMQSA-N
MW366.45 g/mol
LogP2.77
Rot. Bonds9

About 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

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 (PubChem CID 98097153) has the molecular formula C20H30O6 and a molecular weight of 366.45 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name1-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
PubChem CID98097153
Molecular FormulaC20H30O6
Molecular Weight366.45 g/mol
Exact Mass366.20
IUPAC Name1-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
SMILESO=C(CCCCC(=O)OC[C@@H]1CC[C@H]2O[C@@H]2C1)OC[C@H]1CC[C@H]2O[C@@H]2C1
InChIInChI=1S/C20H30O6/c21-19(23-11-13-5-7-15-17(9-13)25-15)3-1-2-4-20(22)24-12-14-6-8-16-18(10-14)26-16/h13-18H,1-12H2/t13-,14+,15-,16-,17-,18-/m1/s1
InChIKeyDJUWPHRCMMMSCV-SISKNIMQSA-N
XLogP2.77
TPSA77.66 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
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'}

Analyze 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 with MolForge

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Related Compounds

7-oxabicyclo[4.1.0]heptan-3-ylmethyl 5-(7-oxabicyclo[4.1.0]heptan-3-ylmethoxy)pentanoate
CID 21305749
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
5-(7-oxabicyclo[4.1.0]heptan-3-ylmethoxy)-5-oxopentanoic acid
CID 154286956
7-oxabicyclo[4.1.0]heptan-3-ylmethyl 3-(7-oxabicyclo[4.1.0]heptan-3-yl)propanoate
CID 59936733
bis[2-(7-oxabicyclo[4.1.0]heptan-3-yl)ethyl] hexanedioate
CID 142748785
[6-[6-[6-(7-oxabicyclo[4.1.0]heptan-3-ylmethoxy)-6-oxohexoxy]-6-oxohexoxy]-6-oxohexyl] 7-oxabicyclo[4.1.0]heptane-3-carboxylate
CID 91885257
7-oxabicyclo[4.1.0]heptan-3-ylmethyl 2-hydroxyacetate
CID 59330504
1-O-(7-oxabicyclo[4.1.0]heptan-3-ylmethyl) 6-O-(7-oxabicyclo[4.1.0]hept-1-en-3-ylmethyl) hexanedioate
CID 147523132
2-O-[6-(7-oxabicyclo[4.1.0]heptan-3-ylmethoxy)-6-oxohexyl] 4-O-(6-oxabicyclo[3.1.1]heptan-3-ylmethyl) 1-O,3-O-bis(7-oxabicyclo[4.1.0]heptan-3-ylmethyl) butane-1,2,3,4-tetracarboxylate
CID 167292587
1-O,2-O-bis[7-(7-oxabicyclo[4.1.0]heptan-3-ylmethoxy)-7-oxoheptyl] 3-O,4-O-bis[6-(7-oxabicyclo[4.1.0]heptan-3-ylmethoxy)-6-oxohexyl] butane-1,2,3,4-tetracarboxylate;bis[6-(7-oxabicyclo[4.1.0]heptan-3-ylmethoxy)-6-oxohexyl] 7-oxabicyclo[4.1.0]heptane-3,4-dicarboxylate
CID 158416266
6-O-(2-ethyl-5-methylhexyl) 1-O-(7-oxabicyclo[4.1.0]heptan-3-ylmethyl) hexanedioate
CID 154981056
7-oxabicyclo[4.1.0]heptan-3-ylmethyl 5-(7-oxabicyclo[4.1.0]heptan-3-yl)-3-oxopentanoate
CID 58654293

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is O=C(CCCCC(=O)OC[C@@H]1CC[C@H]2O[C@@H]2C1)OC[C@H]1CC[C@H]2O[C@@H]2C1.
What is the InChIKey of 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?
The InChIKey is DJUWPHRCMMMSCV-SISKNIMQSA-N. The full InChI is InChI=1S/C20H30O6/c21-19(23-11-13-5-7-15-17(9-13)25-15)3-1-2-4-20(22)24-12-14-6-8-16-18(10-14)26-16/h13-18H,1-12H2/t13-,14+,15-,16-,17-,18-/m1/s1.
What are the key properties of 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?
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 has a molecular weight of 366.45 g/mol, XLogP of 2.77, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 98097153), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).