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

C21H18O7 — CID 135565186

IUPAC(3E,10E)-3-(1-hydroxy-3-methylbut-2-enylidene)-10-(hydroxymethylidene)-4,7-dimethylbenzo[b][1,4]benzodioxepine-2,6,9-trione
SMILESCC(C)=C/C(O)=c1/c(C)c2oc(=O)c3c(C)cc(=O)/c(=C/O)c=3oc-2cc1=O
InChIInChI=1S/C21H18O7/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/h5-8,22,24H,1-4H3/b12-8-,18-14+
InChIKeyDRKNBCBEXTZQPM-BSPHVTIUSA-N
MW382.37 g/mol
LogP1.33
Rot. Bonds1

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

(3E,10E)-3-(1-hydroxy-3-methylbut-2-enylidene)-10-(hydroxymethylidene)-4,7-dimethylbenzo[b][1,4]benzodioxepine-2,6,9-trione (PubChem CID 135565186) has the molecular formula C21H18O7 and a molecular weight of 382.37 g/mol. Its IUPAC name is (3E,10E)-3-(1-hydroxy-3-methylbut-2-enylidene)-10-(hydroxymethylidene)-4,7-dimethylbenzo[b][1,4]benzodioxepine-2,6,9-trione.

Molecular Properties

Compound Name(3E,10E)-3-(1-hydroxy-3-methylbut-2-enylidene)-10-(hydroxymethylidene)-4,7-dimethylbenzo[b][1,4]benzodioxepine-2,6,9-trione
PubChem CID135565186
Molecular FormulaC21H18O7
Molecular Weight382.37 g/mol
Exact Mass382.11
IUPAC Name(3E,10E)-3-(1-hydroxy-3-methylbut-2-enylidene)-10-(hydroxymethylidene)-4,7-dimethylbenzo[b][1,4]benzodioxepine-2,6,9-trione
SMILESCC(C)=C/C(O)=c1/c(C)c2oc(=O)c3c(C)cc(=O)/c(=C/O)c=3oc-2cc1=O
InChIInChI=1S/C21H18O7/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/h5-8,22,24H,1-4H3/b12-8-,18-14+
InChIKeyDRKNBCBEXTZQPM-BSPHVTIUSA-N
XLogP1.33
TPSA117.95 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds1
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.37
LogP ≤ 51.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of (3E,10E)-3-(1-hydroxy-3-methylbut-2-enylidene)-10-(hydroxymethylidene)-4,7-dimethylbenzo[b][1,4]benzodioxepine-2,6,9-trione?
The IUPAC name of (3E,10E)-3-(1-hydroxy-3-methylbut-2-enylidene)-10-(hydroxymethylidene)-4,7-dimethylbenzo[b][1,4]benzodioxepine-2,6,9-trione (CID 135565186) is (3E,10E)-3-(1-hydroxy-3-methylbut-2-enylidene)-10-(hydroxymethylidene)-4,7-dimethylbenzo[b][1,4]benzodioxepine-2,6,9-trione.
What is the SMILES notation for (3E,10E)-3-(1-hydroxy-3-methylbut-2-enylidene)-10-(hydroxymethylidene)-4,7-dimethylbenzo[b][1,4]benzodioxepine-2,6,9-trione?
The canonical SMILES for (3E,10E)-3-(1-hydroxy-3-methylbut-2-enylidene)-10-(hydroxymethylidene)-4,7-dimethylbenzo[b][1,4]benzodioxepine-2,6,9-trione is CC(C)=C/C(O)=c1/c(C)c2oc(=O)c3c(C)cc(=O)/c(=C/O)c=3oc-2cc1=O.
What is the InChIKey of (3E,10E)-3-(1-hydroxy-3-methylbut-2-enylidene)-10-(hydroxymethylidene)-4,7-dimethylbenzo[b][1,4]benzodioxepine-2,6,9-trione?
The InChIKey is DRKNBCBEXTZQPM-BSPHVTIUSA-N. The full InChI is InChI=1S/C21H18O7/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/h5-8,22,24H,1-4H3/b12-8-,18-14+.
What are the key properties of (3E,10E)-3-(1-hydroxy-3-methylbut-2-enylidene)-10-(hydroxymethylidene)-4,7-dimethylbenzo[b][1,4]benzodioxepine-2,6,9-trione?
(3E,10E)-3-(1-hydroxy-3-methylbut-2-enylidene)-10-(hydroxymethylidene)-4,7-dimethylbenzo[b][1,4]benzodioxepine-2,6,9-trione has a molecular weight of 382.37 g/mol, XLogP of 1.33, 1 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3E,10E)-3-(1-hydroxy-3-methylbut-2-enylidene)-10-(hydroxymethylidene)-4,7-dimethylbenzo[b][1,4]benzodioxepine-2,6,9-trione is sourced from PubChem (CID 135565186), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).