3-[(Z)-2-(7-oxabicyclo[4.1.0]heptan-3-yl)ethenyl]-7-oxabicyclo[4.1.0]heptane;3-(7-oxabicyclo[4.1.0]heptan-3-ylmethyl)-7-oxabicyclo[4.1.0]heptane;3-(7-oxabicyclo[4.1.0]heptan-3-yl)-7-oxabicyclo[4.1.0]heptane

C39H58O6 — CID 160856686

IUPAC3-[(Z)-2-(7-oxabicyclo[4.1.0]heptan-3-yl)ethenyl]-7-oxabicyclo[4.1.0]heptane;3-(7-oxabicyclo[4.1.0]heptan-3-ylmethyl)-7-oxabicyclo[4.1.0]heptane;3-(7-oxabicyclo[4.1.0]heptan-3-yl)-7-oxabicyclo[4.1.0]heptane
SMILESC(=C\C1CCC2OC2C1)\C1CCC2OC2C1.C1CC2OC2CC1C1CCC2OC2C1.C1CC2OC2CC1CC1CCC2OC2C1
InChIInChI=1S/C14H20O2.C13H20O2.C12H18O2/c1(9-3-5-11-13(7-9)15-11)2-10-4-6-12-14(8-10)16-12;1-3-10-12(14-10)6-8(1)5-9-2-4-11-13(7-9)15-11;1-3-9-11(13-9)5-7(1)8-2-4-10-12(6-8)14-10/h1-2,9-14H,3-8H2;8-13H,1-7H2;7-12H,1-6H2/b2-1-;;
InChIKeySJYIOMFTFLGUSR-UAIGNFCESA-N
MW622.89 g/mol
LogP7.31
Rot. Bonds5

About 3-[(Z)-2-(7-oxabicyclo[4.1.0]heptan-3-yl)ethenyl]-7-oxabicyclo[4.1.0]heptane;3-(7-oxabicyclo[4.1.0]heptan-3-ylmethyl)-7-oxabicyclo[4.1.0]heptane;3-(7-oxabicyclo[4.1.0]heptan-3-yl)-7-oxabicyclo[4.1.0]heptane

3-[(Z)-2-(7-oxabicyclo[4.1.0]heptan-3-yl)ethenyl]-7-oxabicyclo[4.1.0]heptane;3-(7-oxabicyclo[4.1.0]heptan-3-ylmethyl)-7-oxabicyclo[4.1.0]heptane;3-(7-oxabicyclo[4.1.0]heptan-3-yl)-7-oxabicyclo[4.1.0]heptane (PubChem CID 160856686) has the molecular formula C39H58O6 and a molecular weight of 622.89 g/mol. Its IUPAC name is 3-[(Z)-2-(7-oxabicyclo[4.1.0]heptan-3-yl)ethenyl]-7-oxabicyclo[4.1.0]heptane;3-(7-oxabicyclo[4.1.0]heptan-3-ylmethyl)-7-oxabicyclo[4.1.0]heptane;3-(7-oxabicyclo[4.1.0]heptan-3-yl)-7-oxabicyclo[4.1.0]heptane.

Molecular Properties

Compound Name3-[(Z)-2-(7-oxabicyclo[4.1.0]heptan-3-yl)ethenyl]-7-oxabicyclo[4.1.0]heptane;3-(7-oxabicyclo[4.1.0]heptan-3-ylmethyl)-7-oxabicyclo[4.1.0]heptane;3-(7-oxabicyclo[4.1.0]heptan-3-yl)-7-oxabicyclo[4.1.0]heptane
PubChem CID160856686
Molecular FormulaC39H58O6
Molecular Weight622.89 g/mol
Exact Mass622.42
IUPAC Name3-[(Z)-2-(7-oxabicyclo[4.1.0]heptan-3-yl)ethenyl]-7-oxabicyclo[4.1.0]heptane;3-(7-oxabicyclo[4.1.0]heptan-3-ylmethyl)-7-oxabicyclo[4.1.0]heptane;3-(7-oxabicyclo[4.1.0]heptan-3-yl)-7-oxabicyclo[4.1.0]heptane
SMILESC(=C\C1CCC2OC2C1)\C1CCC2OC2C1.C1CC2OC2CC1C1CCC2OC2C1.C1CC2OC2CC1CC1CCC2OC2C1
InChIInChI=1S/C14H20O2.C13H20O2.C12H18O2/c1(9-3-5-11-13(7-9)15-11)2-10-4-6-12-14(8-10)16-12;1-3-10-12(14-10)6-8(1)5-9-2-4-11-13(7-9)15-11;1-3-9-11(13-9)5-7(1)8-2-4-10-12(6-8)14-10/h1-2,9-14H,3-8H2;8-13H,1-7H2;7-12H,1-6H2/b2-1-;;
InChIKeySJYIOMFTFLGUSR-UAIGNFCESA-N
XLogP7.31
TPSA75.18 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500622.89
LogP ≤ 57.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 3-[(Z)-2-(7-oxabicyclo[4.1.0]heptan-3-yl)ethenyl]-7-oxabicyclo[4.1.0]heptane;3-(7-oxabicyclo[4.1.0]heptan-3-ylmethyl)-7-oxabicyclo[4.1.0]heptane;3-(7-oxabicyclo[4.1.0]heptan-3-yl)-7-oxabicyclo[4.1.0]heptane with MolForge

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Related Compounds

3-cyclopropyl-7-oxabicyclo[4.1.0]heptane
CID 88535344
4-(8-oxabicyclo[5.1.0]octan-4-ylmethyl)-8-oxabicyclo[5.1.0]octane
CID 21344282
3-hept-1-enyl-7-oxabicyclo[4.1.0]heptane
CID 141299695
7-oxabicyclo[4.1.0]heptan-3-ylmethyl 7-oxabicyclo[4.1.0]heptane-3-carboxylate;bis(3-(7-oxabicyclo[4.1.0]heptan-3-yl)-7-oxabicyclo[4.1.0]heptane)
CID 158857090
cyclopentane;7-oxabicyclo[4.1.0]heptan-3-ylmethanol
CID 21219626
deuterio(7-oxabicyclo[4.1.0]heptan-3-yl)methanone
CID 59846974
3-[(3-ethoxycyclohexyl)methyl]-7-oxabicyclo[4.1.0]heptane
CID 142638254
3,3-dimethyl-4-(7-oxabicyclo[4.1.0]heptan-3-ylmethyl)-7-oxabicyclo[4.1.0]heptane
CID 20508832
3-(1,4-dioxan-2-ylmethyl)-7-oxabicyclo[4.1.0]heptane
CID 174887752
CID 45052171
CID 45052171
3-[2-(7-oxabicyclo[4.1.0]heptan-3-yl)-1,3-dioxan-5-yl]-7-oxabicyclo[4.1.0]heptane
CID 20724004
3-(7-oxabicyclo[4.1.0]heptan-3-yl)cyclohexan-1-ol
CID 89082378

Frequently Asked Questions

What is the IUPAC name of 3-[(Z)-2-(7-oxabicyclo[4.1.0]heptan-3-yl)ethenyl]-7-oxabicyclo[4.1.0]heptane;3-(7-oxabicyclo[4.1.0]heptan-3-ylmethyl)-7-oxabicyclo[4.1.0]heptane;3-(7-oxabicyclo[4.1.0]heptan-3-yl)-7-oxabicyclo[4.1.0]heptane?
The IUPAC name of 3-[(Z)-2-(7-oxabicyclo[4.1.0]heptan-3-yl)ethenyl]-7-oxabicyclo[4.1.0]heptane;3-(7-oxabicyclo[4.1.0]heptan-3-ylmethyl)-7-oxabicyclo[4.1.0]heptane;3-(7-oxabicyclo[4.1.0]heptan-3-yl)-7-oxabicyclo[4.1.0]heptane (CID 160856686) is 3-[(Z)-2-(7-oxabicyclo[4.1.0]heptan-3-yl)ethenyl]-7-oxabicyclo[4.1.0]heptane;3-(7-oxabicyclo[4.1.0]heptan-3-ylmethyl)-7-oxabicyclo[4.1.0]heptane;3-(7-oxabicyclo[4.1.0]heptan-3-yl)-7-oxabicyclo[4.1.0]heptane.
What is the SMILES notation for 3-[(Z)-2-(7-oxabicyclo[4.1.0]heptan-3-yl)ethenyl]-7-oxabicyclo[4.1.0]heptane;3-(7-oxabicyclo[4.1.0]heptan-3-ylmethyl)-7-oxabicyclo[4.1.0]heptane;3-(7-oxabicyclo[4.1.0]heptan-3-yl)-7-oxabicyclo[4.1.0]heptane?
The canonical SMILES for 3-[(Z)-2-(7-oxabicyclo[4.1.0]heptan-3-yl)ethenyl]-7-oxabicyclo[4.1.0]heptane;3-(7-oxabicyclo[4.1.0]heptan-3-ylmethyl)-7-oxabicyclo[4.1.0]heptane;3-(7-oxabicyclo[4.1.0]heptan-3-yl)-7-oxabicyclo[4.1.0]heptane is C(=C\C1CCC2OC2C1)\C1CCC2OC2C1.C1CC2OC2CC1C1CCC2OC2C1.C1CC2OC2CC1CC1CCC2OC2C1.
What is the InChIKey of 3-[(Z)-2-(7-oxabicyclo[4.1.0]heptan-3-yl)ethenyl]-7-oxabicyclo[4.1.0]heptane;3-(7-oxabicyclo[4.1.0]heptan-3-ylmethyl)-7-oxabicyclo[4.1.0]heptane;3-(7-oxabicyclo[4.1.0]heptan-3-yl)-7-oxabicyclo[4.1.0]heptane?
The InChIKey is SJYIOMFTFLGUSR-UAIGNFCESA-N. The full InChI is InChI=1S/C14H20O2.C13H20O2.C12H18O2/c1(9-3-5-11-13(7-9)15-11)2-10-4-6-12-14(8-10)16-12;1-3-10-12(14-10)6-8(1)5-9-2-4-11-13(7-9)15-11;1-3-9-11(13-9)5-7(1)8-2-4-10-12(6-8)14-10/h1-2,9-14H,3-8H2;8-13H,1-7H2;7-12H,1-6H2/b2-1-;;.
What are the key properties of 3-[(Z)-2-(7-oxabicyclo[4.1.0]heptan-3-yl)ethenyl]-7-oxabicyclo[4.1.0]heptane;3-(7-oxabicyclo[4.1.0]heptan-3-ylmethyl)-7-oxabicyclo[4.1.0]heptane;3-(7-oxabicyclo[4.1.0]heptan-3-yl)-7-oxabicyclo[4.1.0]heptane?
3-[(Z)-2-(7-oxabicyclo[4.1.0]heptan-3-yl)ethenyl]-7-oxabicyclo[4.1.0]heptane;3-(7-oxabicyclo[4.1.0]heptan-3-ylmethyl)-7-oxabicyclo[4.1.0]heptane;3-(7-oxabicyclo[4.1.0]heptan-3-yl)-7-oxabicyclo[4.1.0]heptane has a molecular weight of 622.89 g/mol, XLogP of 7.31, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(Z)-2-(7-oxabicyclo[4.1.0]heptan-3-yl)ethenyl]-7-oxabicyclo[4.1.0]heptane;3-(7-oxabicyclo[4.1.0]heptan-3-ylmethyl)-7-oxabicyclo[4.1.0]heptane;3-(7-oxabicyclo[4.1.0]heptan-3-yl)-7-oxabicyclo[4.1.0]heptane is sourced from PubChem (CID 160856686), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).