10-cyclooct-2-en-1-yl-5,13-dioxatricyclo[9.3.0.03,7]tetradec-8-ene-4,6,12,14-tetrone

C20H22O6 — CID 91428060

IUPAC10-cyclooct-2-en-1-yl-5,13-dioxatricyclo[9.3.0.03,7]tetradec-8-ene-4,6,12,14-tetrone
SMILESO=C1OC(=O)C2CC3C(=O)OC(=O)C3C(C3C=CCCCCC3)C=CC12
InChIInChI=1S/C20H22O6/c21-17-13-9-8-12(11-6-4-2-1-3-5-7-11)16-15(19(23)26-20(16)24)10-14(13)18(22)25-17/h4,6,8-9,11-16H,1-3,5,7,10H2
InChIKeyGGXGQMJCPKEIEP-UHFFFAOYSA-N
MW358.39 g/mol
LogP2.33
Rot. Bonds1

About 10-cyclooct-2-en-1-yl-5,13-dioxatricyclo[9.3.0.03,7]tetradec-8-ene-4,6,12,14-tetrone

10-cyclooct-2-en-1-yl-5,13-dioxatricyclo[9.3.0.03,7]tetradec-8-ene-4,6,12,14-tetrone (PubChem CID 91428060) has the molecular formula C20H22O6 and a molecular weight of 358.39 g/mol. Its IUPAC name is 10-cyclooct-2-en-1-yl-5,13-dioxatricyclo[9.3.0.03,7]tetradec-8-ene-4,6,12,14-tetrone.

Molecular Properties

Compound Name10-cyclooct-2-en-1-yl-5,13-dioxatricyclo[9.3.0.03,7]tetradec-8-ene-4,6,12,14-tetrone
PubChem CID91428060
Molecular FormulaC20H22O6
Molecular Weight358.39 g/mol
Exact Mass358.14
IUPAC Name10-cyclooct-2-en-1-yl-5,13-dioxatricyclo[9.3.0.03,7]tetradec-8-ene-4,6,12,14-tetrone
SMILESO=C1OC(=O)C2CC3C(=O)OC(=O)C3C(C3C=CCCCCC3)C=CC12
InChIInChI=1S/C20H22O6/c21-17-13-9-8-12(11-6-4-2-1-3-5-7-11)16-15(19(23)26-20(16)24)10-14(13)18(22)25-17/h4,6,8-9,11-16H,1-3,5,7,10H2
InChIKeyGGXGQMJCPKEIEP-UHFFFAOYSA-N
XLogP2.33
TPSA86.74 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.39
LogP ≤ 52.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 10-cyclooct-2-en-1-yl-5,13-dioxatricyclo[9.3.0.03,7]tetradec-8-ene-4,6,12,14-tetrone?
The IUPAC name of 10-cyclooct-2-en-1-yl-5,13-dioxatricyclo[9.3.0.03,7]tetradec-8-ene-4,6,12,14-tetrone (CID 91428060) is 10-cyclooct-2-en-1-yl-5,13-dioxatricyclo[9.3.0.03,7]tetradec-8-ene-4,6,12,14-tetrone.
What is the SMILES notation for 10-cyclooct-2-en-1-yl-5,13-dioxatricyclo[9.3.0.03,7]tetradec-8-ene-4,6,12,14-tetrone?
The canonical SMILES for 10-cyclooct-2-en-1-yl-5,13-dioxatricyclo[9.3.0.03,7]tetradec-8-ene-4,6,12,14-tetrone is O=C1OC(=O)C2CC3C(=O)OC(=O)C3C(C3C=CCCCCC3)C=CC12.
What is the InChIKey of 10-cyclooct-2-en-1-yl-5,13-dioxatricyclo[9.3.0.03,7]tetradec-8-ene-4,6,12,14-tetrone?
The InChIKey is GGXGQMJCPKEIEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22O6/c21-17-13-9-8-12(11-6-4-2-1-3-5-7-11)16-15(19(23)26-20(16)24)10-14(13)18(22)25-17/h4,6,8-9,11-16H,1-3,5,7,10H2.
What are the key properties of 10-cyclooct-2-en-1-yl-5,13-dioxatricyclo[9.3.0.03,7]tetradec-8-ene-4,6,12,14-tetrone?
10-cyclooct-2-en-1-yl-5,13-dioxatricyclo[9.3.0.03,7]tetradec-8-ene-4,6,12,14-tetrone has a molecular weight of 358.39 g/mol, XLogP of 2.33, 1 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 10-cyclooct-2-en-1-yl-5,13-dioxatricyclo[9.3.0.03,7]tetradec-8-ene-4,6,12,14-tetrone is sourced from PubChem (CID 91428060), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).