(Z)-2,3-bis(7-oxabicyclo[4.1.0]heptan-3-ylmethyl)but-2-enedioate

C18H22O6-2 — CID 19073318

IUPAC(Z)-2,3-bis(7-oxabicyclo[4.1.0]heptan-3-ylmethyl)but-2-enedioate
SMILESO=C([O-])/C(CC1CCC2OC2C1)=C(/CC1CCC2OC2C1)C(=O)[O-]
InChIInChI=1S/C18H24O6/c19-17(20)11(5-9-1-3-13-15(7-9)23-13)12(18(21)22)6-10-2-4-14-16(8-10)24-14/h9-10,13-16H,1-8H2,(H,19,20)(H,21,22)/p-2/b12-11-
InChIKeyCTQZVZVWYONGBE-QXMHVHEDSA-L
MW334.37 g/mol
LogP-0.30
Rot. Bonds6

About (Z)-2,3-bis(7-oxabicyclo[4.1.0]heptan-3-ylmethyl)but-2-enedioate

(Z)-2,3-bis(7-oxabicyclo[4.1.0]heptan-3-ylmethyl)but-2-enedioate (PubChem CID 19073318) has the molecular formula C18H22O6-2 and a molecular weight of 334.37 g/mol. Its IUPAC name is (Z)-2,3-bis(7-oxabicyclo[4.1.0]heptan-3-ylmethyl)but-2-enedioate.

Molecular Properties

Compound Name(Z)-2,3-bis(7-oxabicyclo[4.1.0]heptan-3-ylmethyl)but-2-enedioate
PubChem CID19073318
Molecular FormulaC18H22O6-2
Molecular Weight334.37 g/mol
Exact Mass334.14
IUPAC Name(Z)-2,3-bis(7-oxabicyclo[4.1.0]heptan-3-ylmethyl)but-2-enedioate
SMILESO=C([O-])/C(CC1CCC2OC2C1)=C(/CC1CCC2OC2C1)C(=O)[O-]
InChIInChI=1S/C18H24O6/c19-17(20)11(5-9-1-3-13-15(7-9)23-13)12(18(21)22)6-10-2-4-14-16(8-10)24-14/h9-10,13-16H,1-8H2,(H,19,20)(H,21,22)/p-2/b12-11-
InChIKeyCTQZVZVWYONGBE-QXMHVHEDSA-L
XLogP-0.30
TPSA105.32 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.37
LogP ≤ 5-0.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Related Compounds

3-(7-oxabicyclo[4.1.0]heptan-3-yl)-1-[4-[3-(7-oxabicyclo[4.1.0]heptan-3-yl)-2-oxopropanoyl]-7-oxabicyclo[4.1.0]heptan-3-yl]propane-1,2-dione
CID 20707299
1,2-bis(7-oxabicyclo[4.1.0]heptan-3-yl)ethanone
CID 54560266
1-(7-oxabicyclo[4.1.0]heptan-3-yl)pent-4-ene-2,3-dione
CID 129155339
[(1S,3R,6R)-7-oxabicyclo[4.1.0]heptan-3-yl] 2-[(1R,3R,6S)-7-oxabicyclo[4.1.0]heptan-3-yl]acetate
CID 125121560
cyclopentane;7-oxabicyclo[4.1.0]heptan-3-ylmethanol
CID 21219626
7-oxabicyclo[4.1.0]heptan-3-ylmethyl 2-hydroxyacetate
CID 59330504
CID 45052171
CID 45052171
hydroxy-[2-(7-oxabicyclo[4.1.0]heptan-3-yl)ethyl]-oxosilane
CID 4166920
7-oxabicyclo[4.1.0]heptane-3,4-dicarboxylate
CID 22006008
2-(7-oxabicyclo[4.1.0]heptan-3-ylmethylamino)prop-2-enoic acid
CID 87626588
bis[2-(7-oxabicyclo[4.1.0]heptan-3-yl)ethyl] hexanedioate
CID 142748785
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

Frequently Asked Questions

What is the IUPAC name of (Z)-2,3-bis(7-oxabicyclo[4.1.0]heptan-3-ylmethyl)but-2-enedioate?
The IUPAC name of (Z)-2,3-bis(7-oxabicyclo[4.1.0]heptan-3-ylmethyl)but-2-enedioate (CID 19073318) is (Z)-2,3-bis(7-oxabicyclo[4.1.0]heptan-3-ylmethyl)but-2-enedioate.
What is the SMILES notation for (Z)-2,3-bis(7-oxabicyclo[4.1.0]heptan-3-ylmethyl)but-2-enedioate?
The canonical SMILES for (Z)-2,3-bis(7-oxabicyclo[4.1.0]heptan-3-ylmethyl)but-2-enedioate is O=C([O-])/C(CC1CCC2OC2C1)=C(/CC1CCC2OC2C1)C(=O)[O-].
What is the InChIKey of (Z)-2,3-bis(7-oxabicyclo[4.1.0]heptan-3-ylmethyl)but-2-enedioate?
The InChIKey is CTQZVZVWYONGBE-QXMHVHEDSA-L. The full InChI is InChI=1S/C18H24O6/c19-17(20)11(5-9-1-3-13-15(7-9)23-13)12(18(21)22)6-10-2-4-14-16(8-10)24-14/h9-10,13-16H,1-8H2,(H,19,20)(H,21,22)/p-2/b12-11-.
What are the key properties of (Z)-2,3-bis(7-oxabicyclo[4.1.0]heptan-3-ylmethyl)but-2-enedioate?
(Z)-2,3-bis(7-oxabicyclo[4.1.0]heptan-3-ylmethyl)but-2-enedioate has a molecular weight of 334.37 g/mol, XLogP of -0.30, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-2,3-bis(7-oxabicyclo[4.1.0]heptan-3-ylmethyl)but-2-enedioate is sourced from PubChem (CID 19073318), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).