7,17-di(ethylidene)-3,9,13,19-tetraoxatricyclo[14.4.0.06,11]icosa-1(20),10-diene-2,8,12,18-tetrone

C20H20O8 — CID 85242641

IUPAC7,17-di(ethylidene)-3,9,13,19-tetraoxatricyclo[14.4.0.06,11]icosa-1(20),10-diene-2,8,12,18-tetrone
SMILESCC=C1C(=O)OC=C2C(=O)OCCC3C(=CC)C(=O)OC=C3C(=O)OCCC12
InChIInChI=1S/C20H20O8/c1-3-11-13-5-7-25-20(24)16-10-28-18(22)12(4-2)14(16)6-8-26-19(23)15(13)9-27-17(11)21/h3-4,9-10,13-14H,5-8H2,1-2H3
InChIKeyXSMCGBMHWHHXCY-UHFFFAOYSA-N
MW388.37 g/mol
LogP1.87
Rot. Bonds

About 7,17-di(ethylidene)-3,9,13,19-tetraoxatricyclo[14.4.0.06,11]icosa-1(20),10-diene-2,8,12,18-tetrone

7,17-di(ethylidene)-3,9,13,19-tetraoxatricyclo[14.4.0.06,11]icosa-1(20),10-diene-2,8,12,18-tetrone (PubChem CID 85242641) has the molecular formula C20H20O8 and a molecular weight of 388.37 g/mol. Its IUPAC name is 7,17-di(ethylidene)-3,9,13,19-tetraoxatricyclo[14.4.0.06,11]icosa-1(20),10-diene-2,8,12,18-tetrone.

Molecular Properties

Compound Name7,17-di(ethylidene)-3,9,13,19-tetraoxatricyclo[14.4.0.06,11]icosa-1(20),10-diene-2,8,12,18-tetrone
PubChem CID85242641
Molecular FormulaC20H20O8
Molecular Weight388.37 g/mol
Exact Mass388.12
IUPAC Name7,17-di(ethylidene)-3,9,13,19-tetraoxatricyclo[14.4.0.06,11]icosa-1(20),10-diene-2,8,12,18-tetrone
SMILESCC=C1C(=O)OC=C2C(=O)OCCC3C(=CC)C(=O)OC=C3C(=O)OCCC12
InChIInChI=1S/C20H20O8/c1-3-11-13-5-7-25-20(24)16-10-28-18(22)12(4-2)14(16)6-8-26-19(23)15(13)9-27-17(11)21/h3-4,9-10,13-14H,5-8H2,1-2H3
InChIKeyXSMCGBMHWHHXCY-UHFFFAOYSA-N
XLogP1.87
TPSA105.20 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.37
LogP ≤ 51.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

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(3-Ethylidene-2-oxotetrahydropyran-4-yl)-acetic acid methyl ester
CID 74832966
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Frequently Asked Questions

What is the IUPAC name of 7,17-di(ethylidene)-3,9,13,19-tetraoxatricyclo[14.4.0.06,11]icosa-1(20),10-diene-2,8,12,18-tetrone?
The IUPAC name of 7,17-di(ethylidene)-3,9,13,19-tetraoxatricyclo[14.4.0.06,11]icosa-1(20),10-diene-2,8,12,18-tetrone (CID 85242641) is 7,17-di(ethylidene)-3,9,13,19-tetraoxatricyclo[14.4.0.06,11]icosa-1(20),10-diene-2,8,12,18-tetrone.
What is the SMILES notation for 7,17-di(ethylidene)-3,9,13,19-tetraoxatricyclo[14.4.0.06,11]icosa-1(20),10-diene-2,8,12,18-tetrone?
The canonical SMILES for 7,17-di(ethylidene)-3,9,13,19-tetraoxatricyclo[14.4.0.06,11]icosa-1(20),10-diene-2,8,12,18-tetrone is CC=C1C(=O)OC=C2C(=O)OCCC3C(=CC)C(=O)OC=C3C(=O)OCCC12.
What is the InChIKey of 7,17-di(ethylidene)-3,9,13,19-tetraoxatricyclo[14.4.0.06,11]icosa-1(20),10-diene-2,8,12,18-tetrone?
The InChIKey is XSMCGBMHWHHXCY-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20O8/c1-3-11-13-5-7-25-20(24)16-10-28-18(22)12(4-2)14(16)6-8-26-19(23)15(13)9-27-17(11)21/h3-4,9-10,13-14H,5-8H2,1-2H3.
What are the key properties of 7,17-di(ethylidene)-3,9,13,19-tetraoxatricyclo[14.4.0.06,11]icosa-1(20),10-diene-2,8,12,18-tetrone?
7,17-di(ethylidene)-3,9,13,19-tetraoxatricyclo[14.4.0.06,11]icosa-1(20),10-diene-2,8,12,18-tetrone has a molecular weight of 388.37 g/mol, XLogP of 1.87, 0 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 7,17-di(ethylidene)-3,9,13,19-tetraoxatricyclo[14.4.0.06,11]icosa-1(20),10-diene-2,8,12,18-tetrone is sourced from PubChem (CID 85242641), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).