3-(1-hydroxy-3-methylbutylidene)-10-(hydroxymethylidene)-4,7-dimethylbenzo[b][1,4]benzodioxepine-2,6,9-trione

C21H20O7 — CID 170989475

IUPAC3-(1-hydroxy-3-methylbutylidene)-10-(hydroxymethylidene)-4,7-dimethylbenzo[b][1,4]benzodioxepine-2,6,9-trione
SMILESCc1c2oc(=O)c3c(C)cc(=O)c(=CO)c=3oc-2cc(=O)c1=C(O)CC(C)C
InChIInChI=1S/C21H20O7/c1-9(2)5-14(24)18-11(4)19-16(7-15(18)25)27-20-12(8-22)13(23)6-10(3)17(20)21(26)28-19/h6-9,22,24H,5H2,1-4H3
InChIKeyIYGPQDDVPHAGJS-UHFFFAOYSA-N
MW384.38 g/mol
LogP1.41
Rot. Bonds2

About 3-(1-hydroxy-3-methylbutylidene)-10-(hydroxymethylidene)-4,7-dimethylbenzo[b][1,4]benzodioxepine-2,6,9-trione

3-(1-hydroxy-3-methylbutylidene)-10-(hydroxymethylidene)-4,7-dimethylbenzo[b][1,4]benzodioxepine-2,6,9-trione (PubChem CID 170989475) has the molecular formula C21H20O7 and a molecular weight of 384.38 g/mol. Its IUPAC name is 3-(1-hydroxy-3-methylbutylidene)-10-(hydroxymethylidene)-4,7-dimethylbenzo[b][1,4]benzodioxepine-2,6,9-trione.

Molecular Properties

Compound Name3-(1-hydroxy-3-methylbutylidene)-10-(hydroxymethylidene)-4,7-dimethylbenzo[b][1,4]benzodioxepine-2,6,9-trione
PubChem CID170989475
Molecular FormulaC21H20O7
Molecular Weight384.38 g/mol
Exact Mass384.12
IUPAC Name3-(1-hydroxy-3-methylbutylidene)-10-(hydroxymethylidene)-4,7-dimethylbenzo[b][1,4]benzodioxepine-2,6,9-trione
SMILESCc1c2oc(=O)c3c(C)cc(=O)c(=CO)c=3oc-2cc(=O)c1=C(O)CC(C)C
InChIInChI=1S/C21H20O7/c1-9(2)5-14(24)18-11(4)19-16(7-15(18)25)27-20-12(8-22)13(23)6-10(3)17(20)21(26)28-19/h6-9,22,24H,5H2,1-4H3
InChIKeyIYGPQDDVPHAGJS-UHFFFAOYSA-N
XLogP1.41
TPSA117.95 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.38
LogP ≤ 51.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3-(1-hydroxy-3-methylbutylidene)-10-(hydroxymethylidene)-4,7-dimethylbenzo[b][1,4]benzodioxepine-2,6,9-trione?
The IUPAC name of 3-(1-hydroxy-3-methylbutylidene)-10-(hydroxymethylidene)-4,7-dimethylbenzo[b][1,4]benzodioxepine-2,6,9-trione (CID 170989475) is 3-(1-hydroxy-3-methylbutylidene)-10-(hydroxymethylidene)-4,7-dimethylbenzo[b][1,4]benzodioxepine-2,6,9-trione.
What is the SMILES notation for 3-(1-hydroxy-3-methylbutylidene)-10-(hydroxymethylidene)-4,7-dimethylbenzo[b][1,4]benzodioxepine-2,6,9-trione?
The canonical SMILES for 3-(1-hydroxy-3-methylbutylidene)-10-(hydroxymethylidene)-4,7-dimethylbenzo[b][1,4]benzodioxepine-2,6,9-trione is Cc1c2oc(=O)c3c(C)cc(=O)c(=CO)c=3oc-2cc(=O)c1=C(O)CC(C)C.
What is the InChIKey of 3-(1-hydroxy-3-methylbutylidene)-10-(hydroxymethylidene)-4,7-dimethylbenzo[b][1,4]benzodioxepine-2,6,9-trione?
The InChIKey is IYGPQDDVPHAGJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20O7/c1-9(2)5-14(24)18-11(4)19-16(7-15(18)25)27-20-12(8-22)13(23)6-10(3)17(20)21(26)28-19/h6-9,22,24H,5H2,1-4H3.
What are the key properties of 3-(1-hydroxy-3-methylbutylidene)-10-(hydroxymethylidene)-4,7-dimethylbenzo[b][1,4]benzodioxepine-2,6,9-trione?
3-(1-hydroxy-3-methylbutylidene)-10-(hydroxymethylidene)-4,7-dimethylbenzo[b][1,4]benzodioxepine-2,6,9-trione has a molecular weight of 384.38 g/mol, XLogP of 1.41, 2 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1-hydroxy-3-methylbutylidene)-10-(hydroxymethylidene)-4,7-dimethylbenzo[b][1,4]benzodioxepine-2,6,9-trione is sourced from PubChem (CID 170989475), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).