2,4,6,8-tetramethoxy-5-(2,4,6-trimethoxyphenyl)-5H-benzo[d][1,3]benzodioxocine

C27H30O9 — CID 70993959

IUPAC2,4,6,8-tetramethoxy-5-(2,4,6-trimethoxyphenyl)-5H-benzo[d][1,3]benzodioxocine
SMILESCOc1cc(OC)c(C2c3c(OC)cc(OC)cc3OCOc3cc(OC)cc(OC)c32)c(OC)c1
InChIInChI=1S/C27H30O9/c1-28-15-8-18(31-4)24(19(9-15)32-5)27-25-20(33-6)10-16(29-2)12-22(25)35-14-36-23-13-17(30-3)11-21(34-7)26(23)27/h8-13,27H,14H2,1-7H3
InChIKeyQJHNRBAZWLZBLA-UHFFFAOYSA-N
MW498.53 g/mol
LogP4.66
Rot. Bonds8

About 2,4,6,8-tetramethoxy-5-(2,4,6-trimethoxyphenyl)-5H-benzo[d][1,3]benzodioxocine

2,4,6,8-tetramethoxy-5-(2,4,6-trimethoxyphenyl)-5H-benzo[d][1,3]benzodioxocine (PubChem CID 70993959) has the molecular formula C27H30O9 and a molecular weight of 498.53 g/mol. Its IUPAC name is 2,4,6,8-tetramethoxy-5-(2,4,6-trimethoxyphenyl)-5H-benzo[d][1,3]benzodioxocine.

Molecular Properties

Compound Name2,4,6,8-tetramethoxy-5-(2,4,6-trimethoxyphenyl)-5H-benzo[d][1,3]benzodioxocine
PubChem CID70993959
Molecular FormulaC27H30O9
Molecular Weight498.53 g/mol
Exact Mass498.19
IUPAC Name2,4,6,8-tetramethoxy-5-(2,4,6-trimethoxyphenyl)-5H-benzo[d][1,3]benzodioxocine
SMILESCOc1cc(OC)c(C2c3c(OC)cc(OC)cc3OCOc3cc(OC)cc(OC)c32)c(OC)c1
InChIInChI=1S/C27H30O9/c1-28-15-8-18(31-4)24(19(9-15)32-5)27-25-20(33-6)10-16(29-2)12-22(25)35-14-36-23-13-17(30-3)11-21(34-7)26(23)27/h8-13,27H,14H2,1-7H3
InChIKeyQJHNRBAZWLZBLA-UHFFFAOYSA-N
XLogP4.66
TPSA83.07 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500498.53
LogP ≤ 54.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 2,4,6,8-tetramethoxy-5-(2,4,6-trimethoxyphenyl)-5H-benzo[d][1,3]benzodioxocine?
The IUPAC name of 2,4,6,8-tetramethoxy-5-(2,4,6-trimethoxyphenyl)-5H-benzo[d][1,3]benzodioxocine (CID 70993959) is 2,4,6,8-tetramethoxy-5-(2,4,6-trimethoxyphenyl)-5H-benzo[d][1,3]benzodioxocine.
What is the SMILES notation for 2,4,6,8-tetramethoxy-5-(2,4,6-trimethoxyphenyl)-5H-benzo[d][1,3]benzodioxocine?
The canonical SMILES for 2,4,6,8-tetramethoxy-5-(2,4,6-trimethoxyphenyl)-5H-benzo[d][1,3]benzodioxocine is COc1cc(OC)c(C2c3c(OC)cc(OC)cc3OCOc3cc(OC)cc(OC)c32)c(OC)c1.
What is the InChIKey of 2,4,6,8-tetramethoxy-5-(2,4,6-trimethoxyphenyl)-5H-benzo[d][1,3]benzodioxocine?
The InChIKey is QJHNRBAZWLZBLA-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30O9/c1-28-15-8-18(31-4)24(19(9-15)32-5)27-25-20(33-6)10-16(29-2)12-22(25)35-14-36-23-13-17(30-3)11-21(34-7)26(23)27/h8-13,27H,14H2,1-7H3.
What are the key properties of 2,4,6,8-tetramethoxy-5-(2,4,6-trimethoxyphenyl)-5H-benzo[d][1,3]benzodioxocine?
2,4,6,8-tetramethoxy-5-(2,4,6-trimethoxyphenyl)-5H-benzo[d][1,3]benzodioxocine has a molecular weight of 498.53 g/mol, XLogP of 4.66, 8 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4,6,8-tetramethoxy-5-(2,4,6-trimethoxyphenyl)-5H-benzo[d][1,3]benzodioxocine is sourced from PubChem (CID 70993959), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).