7-oxabicyclo[4.1.0]heptan-3-ylmethyl 6-hydroxy-6-(6-oxabicyclo[3.1.1]heptan-2-ylmethoxy)hexanoate

C20H32O6 — CID 139515969

IUPAC7-oxabicyclo[4.1.0]heptan-3-ylmethyl 6-hydroxy-6-(6-oxabicyclo[3.1.1]heptan-2-ylmethoxy)hexanoate
SMILESO=C(CCCCC(O)OCC1CCC2CC1O2)OCC1CCC2OC2C1
InChIInChI=1S/C20H32O6/c21-19(23-11-13-5-8-16-18(9-13)26-16)3-1-2-4-20(22)24-12-14-6-7-15-10-17(14)25-15/h13-18,20,22H,1-12H2
InChIKeyZJVTVWDGTBWRHC-UHFFFAOYSA-N
MW368.47 g/mol
LogP2.56
Rot. Bonds10

About 7-oxabicyclo[4.1.0]heptan-3-ylmethyl 6-hydroxy-6-(6-oxabicyclo[3.1.1]heptan-2-ylmethoxy)hexanoate

7-oxabicyclo[4.1.0]heptan-3-ylmethyl 6-hydroxy-6-(6-oxabicyclo[3.1.1]heptan-2-ylmethoxy)hexanoate (PubChem CID 139515969) has the molecular formula C20H32O6 and a molecular weight of 368.47 g/mol. Its IUPAC name is 7-oxabicyclo[4.1.0]heptan-3-ylmethyl 6-hydroxy-6-(6-oxabicyclo[3.1.1]heptan-2-ylmethoxy)hexanoate.

Molecular Properties

Compound Name7-oxabicyclo[4.1.0]heptan-3-ylmethyl 6-hydroxy-6-(6-oxabicyclo[3.1.1]heptan-2-ylmethoxy)hexanoate
PubChem CID139515969
Molecular FormulaC20H32O6
Molecular Weight368.47 g/mol
Exact Mass368.22
IUPAC Name7-oxabicyclo[4.1.0]heptan-3-ylmethyl 6-hydroxy-6-(6-oxabicyclo[3.1.1]heptan-2-ylmethoxy)hexanoate
SMILESO=C(CCCCC(O)OCC1CCC2CC1O2)OCC1CCC2OC2C1
InChIInChI=1S/C20H32O6/c21-19(23-11-13-5-8-16-18(9-13)26-16)3-1-2-4-20(22)24-12-14-6-7-15-10-17(14)25-15/h13-18,20,22H,1-12H2
InChIKeyZJVTVWDGTBWRHC-UHFFFAOYSA-N
XLogP2.56
TPSA77.52 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.47
LogP ≤ 52.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Related Compounds

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
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
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
6-O-(2-ethyl-5-methylhexyl) 1-O-(7-oxabicyclo[4.1.0]heptan-3-ylmethyl) hexanedioate
CID 154981056
[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 4,5,5-trimethylhexanoate
CID 118214261
7-oxabicyclo[4.1.0]heptan-3-ylmethyl 2-hydroxyacetate
CID 59330504
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

Frequently Asked Questions

What is the IUPAC name of 7-oxabicyclo[4.1.0]heptan-3-ylmethyl 6-hydroxy-6-(6-oxabicyclo[3.1.1]heptan-2-ylmethoxy)hexanoate?
The IUPAC name of 7-oxabicyclo[4.1.0]heptan-3-ylmethyl 6-hydroxy-6-(6-oxabicyclo[3.1.1]heptan-2-ylmethoxy)hexanoate (CID 139515969) is 7-oxabicyclo[4.1.0]heptan-3-ylmethyl 6-hydroxy-6-(6-oxabicyclo[3.1.1]heptan-2-ylmethoxy)hexanoate.
What is the SMILES notation for 7-oxabicyclo[4.1.0]heptan-3-ylmethyl 6-hydroxy-6-(6-oxabicyclo[3.1.1]heptan-2-ylmethoxy)hexanoate?
The canonical SMILES for 7-oxabicyclo[4.1.0]heptan-3-ylmethyl 6-hydroxy-6-(6-oxabicyclo[3.1.1]heptan-2-ylmethoxy)hexanoate is O=C(CCCCC(O)OCC1CCC2CC1O2)OCC1CCC2OC2C1.
What is the InChIKey of 7-oxabicyclo[4.1.0]heptan-3-ylmethyl 6-hydroxy-6-(6-oxabicyclo[3.1.1]heptan-2-ylmethoxy)hexanoate?
The InChIKey is ZJVTVWDGTBWRHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H32O6/c21-19(23-11-13-5-8-16-18(9-13)26-16)3-1-2-4-20(22)24-12-14-6-7-15-10-17(14)25-15/h13-18,20,22H,1-12H2.
What are the key properties of 7-oxabicyclo[4.1.0]heptan-3-ylmethyl 6-hydroxy-6-(6-oxabicyclo[3.1.1]heptan-2-ylmethoxy)hexanoate?
7-oxabicyclo[4.1.0]heptan-3-ylmethyl 6-hydroxy-6-(6-oxabicyclo[3.1.1]heptan-2-ylmethoxy)hexanoate has a molecular weight of 368.47 g/mol, XLogP of 2.56, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 7-oxabicyclo[4.1.0]heptan-3-ylmethyl 6-hydroxy-6-(6-oxabicyclo[3.1.1]heptan-2-ylmethoxy)hexanoate is sourced from PubChem (CID 139515969), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).