14-hydroxy-5,13-dioxapentacyclo[8.5.1.02,9.03,7.011,15]hexadec-7-ene-4,6,12-trione

C14H12O6 — CID 163551168

IUPAC14-hydroxy-5,13-dioxapentacyclo[8.5.1.02,9.03,7.011,15]hexadec-7-ene-4,6,12-trione
SMILESO=C1OC(=O)C2C1=CC1C3CC(C21)C1C(O)OC(=O)C31
InChIInChI=1S/C14H12O6/c15-11-6-2-3-4-1-5(7(3)10(6)14(18)19-11)9-8(4)12(16)20-13(9)17/h2-5,7-10,13,17H,1H2
InChIKeyFJEWJSGPOIIMNQ-UHFFFAOYSA-N
MW276.24 g/mol
LogP-0.38
Rot. Bonds

About 14-hydroxy-5,13-dioxapentacyclo[8.5.1.02,9.03,7.011,15]hexadec-7-ene-4,6,12-trione

14-hydroxy-5,13-dioxapentacyclo[8.5.1.02,9.03,7.011,15]hexadec-7-ene-4,6,12-trione (PubChem CID 163551168) has the molecular formula C14H12O6 and a molecular weight of 276.24 g/mol. Its IUPAC name is 14-hydroxy-5,13-dioxapentacyclo[8.5.1.02,9.03,7.011,15]hexadec-7-ene-4,6,12-trione.

Molecular Properties

Compound Name14-hydroxy-5,13-dioxapentacyclo[8.5.1.02,9.03,7.011,15]hexadec-7-ene-4,6,12-trione
PubChem CID163551168
Molecular FormulaC14H12O6
Molecular Weight276.24 g/mol
Exact Mass276.06
IUPAC Name14-hydroxy-5,13-dioxapentacyclo[8.5.1.02,9.03,7.011,15]hexadec-7-ene-4,6,12-trione
SMILESO=C1OC(=O)C2C1=CC1C3CC(C21)C1C(O)OC(=O)C31
InChIInChI=1S/C14H12O6/c15-11-6-2-3-4-1-5(7(3)10(6)14(18)19-11)9-8(4)12(16)20-13(9)17/h2-5,7-10,13,17H,1H2
InChIKeyFJEWJSGPOIIMNQ-UHFFFAOYSA-N
XLogP-0.38
TPSA89.90 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.24
LogP ≤ 5-0.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 14-hydroxy-5,13-dioxapentacyclo[8.5.1.02,9.03,7.011,15]hexadec-7-ene-4,6,12-trione?
The IUPAC name of 14-hydroxy-5,13-dioxapentacyclo[8.5.1.02,9.03,7.011,15]hexadec-7-ene-4,6,12-trione (CID 163551168) is 14-hydroxy-5,13-dioxapentacyclo[8.5.1.02,9.03,7.011,15]hexadec-7-ene-4,6,12-trione.
What is the SMILES notation for 14-hydroxy-5,13-dioxapentacyclo[8.5.1.02,9.03,7.011,15]hexadec-7-ene-4,6,12-trione?
The canonical SMILES for 14-hydroxy-5,13-dioxapentacyclo[8.5.1.02,9.03,7.011,15]hexadec-7-ene-4,6,12-trione is O=C1OC(=O)C2C1=CC1C3CC(C21)C1C(O)OC(=O)C31.
What is the InChIKey of 14-hydroxy-5,13-dioxapentacyclo[8.5.1.02,9.03,7.011,15]hexadec-7-ene-4,6,12-trione?
The InChIKey is FJEWJSGPOIIMNQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12O6/c15-11-6-2-3-4-1-5(7(3)10(6)14(18)19-11)9-8(4)12(16)20-13(9)17/h2-5,7-10,13,17H,1H2.
What are the key properties of 14-hydroxy-5,13-dioxapentacyclo[8.5.1.02,9.03,7.011,15]hexadec-7-ene-4,6,12-trione?
14-hydroxy-5,13-dioxapentacyclo[8.5.1.02,9.03,7.011,15]hexadec-7-ene-4,6,12-trione has a molecular weight of 276.24 g/mol, XLogP of -0.38, 0 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 14-hydroxy-5,13-dioxapentacyclo[8.5.1.02,9.03,7.011,15]hexadec-7-ene-4,6,12-trione is sourced from PubChem (CID 163551168), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).