(7E)-9,10-diethyl-11-hydroxy-3-methyl-5,14-dioxatricyclo[10.3.0.03,7]pentadeca-1(12),7-diene-4,6,13,15-tetrone

C18H20O7 — CID 6438239

IUPAC(7E)-9,10-diethyl-11-hydroxy-3-methyl-5,14-dioxatricyclo[10.3.0.03,7]pentadeca-1(12),7-diene-4,6,13,15-tetrone
SMILESCCC1/C=C2/C(=O)OC(=O)C2(C)CC2=C(C(=O)OC2=O)C(O)C1CC
InChIInChI=1S/C18H20O7/c1-4-8-6-11-15(21)25-17(23)18(11,3)7-10-12(13(19)9(8)5-2)16(22)24-14(10)20/h6,8-9,13,19H,4-5,7H2,1-3H3/b11-6-
InChIKeyVERYNZFRBNJXKD-WDZFZDKYSA-N
MW348.35 g/mol
LogP1.20
Rot. Bonds2

About (7E)-9,10-diethyl-11-hydroxy-3-methyl-5,14-dioxatricyclo[10.3.0.03,7]pentadeca-1(12),7-diene-4,6,13,15-tetrone

(7E)-9,10-diethyl-11-hydroxy-3-methyl-5,14-dioxatricyclo[10.3.0.03,7]pentadeca-1(12),7-diene-4,6,13,15-tetrone (PubChem CID 6438239) has the molecular formula C18H20O7 and a molecular weight of 348.35 g/mol. Its IUPAC name is (7E)-9,10-diethyl-11-hydroxy-3-methyl-5,14-dioxatricyclo[10.3.0.03,7]pentadeca-1(12),7-diene-4,6,13,15-tetrone.

Molecular Properties

Compound Name(7E)-9,10-diethyl-11-hydroxy-3-methyl-5,14-dioxatricyclo[10.3.0.03,7]pentadeca-1(12),7-diene-4,6,13,15-tetrone
PubChem CID6438239
Molecular FormulaC18H20O7
Molecular Weight348.35 g/mol
Exact Mass348.12
IUPAC Name(7E)-9,10-diethyl-11-hydroxy-3-methyl-5,14-dioxatricyclo[10.3.0.03,7]pentadeca-1(12),7-diene-4,6,13,15-tetrone
SMILESCCC1/C=C2/C(=O)OC(=O)C2(C)CC2=C(C(=O)OC2=O)C(O)C1CC
InChIInChI=1S/C18H20O7/c1-4-8-6-11-15(21)25-17(23)18(11,3)7-10-12(13(19)9(8)5-2)16(22)24-14(10)20/h6,8-9,13,19H,4-5,7H2,1-3H3/b11-6-
InChIKeyVERYNZFRBNJXKD-WDZFZDKYSA-N
XLogP1.20
TPSA106.97 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.35
LogP ≤ 51.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze (7E)-9,10-diethyl-11-hydroxy-3-methyl-5,14-dioxatricyclo[10.3.0.03,7]pentadeca-1(12),7-diene-4,6,13,15-tetrone with MolForge

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Frequently Asked Questions

What is the IUPAC name of (7E)-9,10-diethyl-11-hydroxy-3-methyl-5,14-dioxatricyclo[10.3.0.03,7]pentadeca-1(12),7-diene-4,6,13,15-tetrone?
The IUPAC name of (7E)-9,10-diethyl-11-hydroxy-3-methyl-5,14-dioxatricyclo[10.3.0.03,7]pentadeca-1(12),7-diene-4,6,13,15-tetrone (CID 6438239) is (7E)-9,10-diethyl-11-hydroxy-3-methyl-5,14-dioxatricyclo[10.3.0.03,7]pentadeca-1(12),7-diene-4,6,13,15-tetrone.
What is the SMILES notation for (7E)-9,10-diethyl-11-hydroxy-3-methyl-5,14-dioxatricyclo[10.3.0.03,7]pentadeca-1(12),7-diene-4,6,13,15-tetrone?
The canonical SMILES for (7E)-9,10-diethyl-11-hydroxy-3-methyl-5,14-dioxatricyclo[10.3.0.03,7]pentadeca-1(12),7-diene-4,6,13,15-tetrone is CCC1/C=C2/C(=O)OC(=O)C2(C)CC2=C(C(=O)OC2=O)C(O)C1CC.
What is the InChIKey of (7E)-9,10-diethyl-11-hydroxy-3-methyl-5,14-dioxatricyclo[10.3.0.03,7]pentadeca-1(12),7-diene-4,6,13,15-tetrone?
The InChIKey is VERYNZFRBNJXKD-WDZFZDKYSA-N. The full InChI is InChI=1S/C18H20O7/c1-4-8-6-11-15(21)25-17(23)18(11,3)7-10-12(13(19)9(8)5-2)16(22)24-14(10)20/h6,8-9,13,19H,4-5,7H2,1-3H3/b11-6-.
What are the key properties of (7E)-9,10-diethyl-11-hydroxy-3-methyl-5,14-dioxatricyclo[10.3.0.03,7]pentadeca-1(12),7-diene-4,6,13,15-tetrone?
(7E)-9,10-diethyl-11-hydroxy-3-methyl-5,14-dioxatricyclo[10.3.0.03,7]pentadeca-1(12),7-diene-4,6,13,15-tetrone has a molecular weight of 348.35 g/mol, XLogP of 1.20, 2 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (7E)-9,10-diethyl-11-hydroxy-3-methyl-5,14-dioxatricyclo[10.3.0.03,7]pentadeca-1(12),7-diene-4,6,13,15-tetrone is sourced from PubChem (CID 6438239), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).