ditert-butyl 7-oxabicyclo[4.1.0]hepta-2,4-diene-1,5-dicarboxylate

C16H22O5 — CID 141190409

IUPACditert-butyl 7-oxabicyclo[4.1.0]hepta-2,4-diene-1,5-dicarboxylate
SMILESCC(C)(C)OC(=O)C1=CC=CC2(C(=O)OC(C)(C)C)OC12
InChIInChI=1S/C16H22O5/c1-14(2,3)20-12(17)10-8-7-9-16(11(10)19-16)13(18)21-15(4,5)6/h7-9,11H,1-6H3
InChIKeyIAKLQKQYRBCTQG-UHFFFAOYSA-N
MW294.35 g/mol
LogP2.30
Rot. Bonds2

About ditert-butyl 7-oxabicyclo[4.1.0]hepta-2,4-diene-1,5-dicarboxylate

ditert-butyl 7-oxabicyclo[4.1.0]hepta-2,4-diene-1,5-dicarboxylate (PubChem CID 141190409) has the molecular formula C16H22O5 and a molecular weight of 294.35 g/mol. Its IUPAC name is ditert-butyl 7-oxabicyclo[4.1.0]hepta-2,4-diene-1,5-dicarboxylate.

Molecular Properties

Compound Nameditert-butyl 7-oxabicyclo[4.1.0]hepta-2,4-diene-1,5-dicarboxylate
PubChem CID141190409
Molecular FormulaC16H22O5
Molecular Weight294.35 g/mol
Exact Mass294.15
IUPAC Nameditert-butyl 7-oxabicyclo[4.1.0]hepta-2,4-diene-1,5-dicarboxylate
SMILESCC(C)(C)OC(=O)C1=CC=CC2(C(=O)OC(C)(C)C)OC12
InChIInChI=1S/C16H22O5/c1-14(2,3)20-12(17)10-8-7-9-16(11(10)19-16)13(18)21-15(4,5)6/h7-9,11H,1-6H3
InChIKeyIAKLQKQYRBCTQG-UHFFFAOYSA-N
XLogP2.30
TPSA65.13 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.35
LogP ≤ 52.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

Flagranone A
CID 10575770
[(1S,6R)-6-[(1R,2E,4E,6E)-1-acetyloxy-3,7,11-trimethyldodeca-2,4,6,10-tetraenyl]-2,5-dioxo-7-oxabicyclo[4.1.0]hept-3-en-3-yl]methyl acetate
CID 162960241
[(1S,6R)-6-[(1S,2E,4E,6E)-1-acetyloxy-3,7,11-trimethyldodeca-2,4,6,10-tetraenyl]-2,5-dioxo-7-oxabicyclo[4.1.0]hept-3-en-3-yl]methyl acetate
CID 162960242
Dimethyl 5-(1-ethoxy-1-oxopropan-2-yl)-2-methyl-2,3-dihydropyran-6,6-dicarboxylate
CID 162403013
[(1R,2S,6S)-2-acetyloxy-6-[(2E,4E)-hexa-2,4-dienoyl]-2,4-dimethyl-5-oxo-7-oxabicyclo[4.1.0]hept-3-en-3-yl] acetate
CID 10689050
3-Methoxyisophthalic acid dimethyl ester
CID 20531473
Dimethyl 1-(2-ethylhexoxy)cyclohexa-3,5-diene-1,3-dicarboxylate
CID 140117722
7-Oxabicyclo[4.1.0]hepta-2,4-diene-1,5-dicarboxylic acid
CID 141208233
Dimethyl 1-acetyloxycyclohexa-3,5-diene-1,3-dicarboxylate
CID 146264207
7-Oxabicyclo[4.1.0]hepta-2,4-diene-1,4,5-tricarboxylic acid
CID 153777222
Ditert-butyl 7-oxabicyclo[4.1.0]hepta-2,4-diene-1,5-dicarboperoxoate
CID 154021666
3-Methyl-7-oxabicyclo[4.1.0]hepta-2,4-diene-1,5-dicarboxylic acid
CID 169087655

Frequently Asked Questions

What is the IUPAC name of ditert-butyl 7-oxabicyclo[4.1.0]hepta-2,4-diene-1,5-dicarboxylate?
The IUPAC name of ditert-butyl 7-oxabicyclo[4.1.0]hepta-2,4-diene-1,5-dicarboxylate (CID 141190409) is ditert-butyl 7-oxabicyclo[4.1.0]hepta-2,4-diene-1,5-dicarboxylate.
What is the SMILES notation for ditert-butyl 7-oxabicyclo[4.1.0]hepta-2,4-diene-1,5-dicarboxylate?
The canonical SMILES for ditert-butyl 7-oxabicyclo[4.1.0]hepta-2,4-diene-1,5-dicarboxylate is CC(C)(C)OC(=O)C1=CC=CC2(C(=O)OC(C)(C)C)OC12.
What is the InChIKey of ditert-butyl 7-oxabicyclo[4.1.0]hepta-2,4-diene-1,5-dicarboxylate?
The InChIKey is IAKLQKQYRBCTQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22O5/c1-14(2,3)20-12(17)10-8-7-9-16(11(10)19-16)13(18)21-15(4,5)6/h7-9,11H,1-6H3.
What are the key properties of ditert-butyl 7-oxabicyclo[4.1.0]hepta-2,4-diene-1,5-dicarboxylate?
ditert-butyl 7-oxabicyclo[4.1.0]hepta-2,4-diene-1,5-dicarboxylate has a molecular weight of 294.35 g/mol, XLogP of 2.30, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ditert-butyl 7-oxabicyclo[4.1.0]hepta-2,4-diene-1,5-dicarboxylate is sourced from PubChem (CID 141190409), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).