(3,5,12,14-tetraoxo-4,13-dioxatetracyclo[13.3.1.02,9.06,11]nonadeca-1(19),6(11),7,9,15,17-hexaen-19-yl) butanoate

C21H14O8 — CID 21493746

IUPAC(3,5,12,14-tetraoxo-4,13-dioxatetracyclo[13.3.1.02,9.06,11]nonadeca-1(19),6(11),7,9,15,17-hexaen-19-yl) butanoate
SMILESCCCC(=O)Oc1c2cccc1C1C(=O)OC(=O)c3ccc1cc3C(=O)OC2=O
InChIInChI=1S/C21H14O8/c1-2-4-15(22)27-17-12-5-3-6-13(17)19(24)28-20(25)14-9-10-7-8-11(14)18(23)29-21(26)16(10)12/h3,5-9,16H,2,4H2,1H3
InChIKeyKDBWCZWWOSCHOR-UHFFFAOYSA-N
MW394.34 g/mol
LogP2.53
Rot. Bonds3

About (3,5,12,14-tetraoxo-4,13-dioxatetracyclo[13.3.1.02,9.06,11]nonadeca-1(19),6(11),7,9,15,17-hexaen-19-yl) butanoate

(3,5,12,14-tetraoxo-4,13-dioxatetracyclo[13.3.1.02,9.06,11]nonadeca-1(19),6(11),7,9,15,17-hexaen-19-yl) butanoate (PubChem CID 21493746) has the molecular formula C21H14O8 and a molecular weight of 394.34 g/mol. Its IUPAC name is (3,5,12,14-tetraoxo-4,13-dioxatetracyclo[13.3.1.02,9.06,11]nonadeca-1(19),6(11),7,9,15,17-hexaen-19-yl) butanoate.

Molecular Properties

Compound Name(3,5,12,14-tetraoxo-4,13-dioxatetracyclo[13.3.1.02,9.06,11]nonadeca-1(19),6(11),7,9,15,17-hexaen-19-yl) butanoate
PubChem CID21493746
Molecular FormulaC21H14O8
Molecular Weight394.34 g/mol
Exact Mass394.07
IUPAC Name(3,5,12,14-tetraoxo-4,13-dioxatetracyclo[13.3.1.02,9.06,11]nonadeca-1(19),6(11),7,9,15,17-hexaen-19-yl) butanoate
SMILESCCCC(=O)Oc1c2cccc1C1C(=O)OC(=O)c3ccc1cc3C(=O)OC2=O
InChIInChI=1S/C21H14O8/c1-2-4-15(22)27-17-12-5-3-6-13(17)19(24)28-20(25)14-9-10-7-8-11(14)18(23)29-21(26)16(10)12/h3,5-9,16H,2,4H2,1H3
InChIKeyKDBWCZWWOSCHOR-UHFFFAOYSA-N
XLogP2.53
TPSA113.04 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.34
LogP ≤ 52.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (3,5,12,14-tetraoxo-4,13-dioxatetracyclo[13.3.1.02,9.06,11]nonadeca-1(19),6(11),7,9,15,17-hexaen-19-yl) butanoate?
The IUPAC name of (3,5,12,14-tetraoxo-4,13-dioxatetracyclo[13.3.1.02,9.06,11]nonadeca-1(19),6(11),7,9,15,17-hexaen-19-yl) butanoate (CID 21493746) is (3,5,12,14-tetraoxo-4,13-dioxatetracyclo[13.3.1.02,9.06,11]nonadeca-1(19),6(11),7,9,15,17-hexaen-19-yl) butanoate.
What is the SMILES notation for (3,5,12,14-tetraoxo-4,13-dioxatetracyclo[13.3.1.02,9.06,11]nonadeca-1(19),6(11),7,9,15,17-hexaen-19-yl) butanoate?
The canonical SMILES for (3,5,12,14-tetraoxo-4,13-dioxatetracyclo[13.3.1.02,9.06,11]nonadeca-1(19),6(11),7,9,15,17-hexaen-19-yl) butanoate is CCCC(=O)Oc1c2cccc1C1C(=O)OC(=O)c3ccc1cc3C(=O)OC2=O.
What is the InChIKey of (3,5,12,14-tetraoxo-4,13-dioxatetracyclo[13.3.1.02,9.06,11]nonadeca-1(19),6(11),7,9,15,17-hexaen-19-yl) butanoate?
The InChIKey is KDBWCZWWOSCHOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H14O8/c1-2-4-15(22)27-17-12-5-3-6-13(17)19(24)28-20(25)14-9-10-7-8-11(14)18(23)29-21(26)16(10)12/h3,5-9,16H,2,4H2,1H3.
What are the key properties of (3,5,12,14-tetraoxo-4,13-dioxatetracyclo[13.3.1.02,9.06,11]nonadeca-1(19),6(11),7,9,15,17-hexaen-19-yl) butanoate?
(3,5,12,14-tetraoxo-4,13-dioxatetracyclo[13.3.1.02,9.06,11]nonadeca-1(19),6(11),7,9,15,17-hexaen-19-yl) butanoate has a molecular weight of 394.34 g/mol, XLogP of 2.53, 3 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (3,5,12,14-tetraoxo-4,13-dioxatetracyclo[13.3.1.02,9.06,11]nonadeca-1(19),6(11),7,9,15,17-hexaen-19-yl) butanoate is sourced from PubChem (CID 21493746), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).