[2,6-dimethoxy-4-[(5R)-6-oxo-8,9-dihydro-5H-[2]benzofuro[6,5-f][1,3]benzodioxol-5-yl]phenyl] benzoate

C28H22O8 — CID 166834491

IUPAC[2,6-dimethoxy-4-[(5R)-6-oxo-8,9-dihydro-5H-[2]benzofuro[6,5-f][1,3]benzodioxol-5-yl]phenyl] benzoate
SMILESCOc1cc([C@H]2C3=C(COC3=O)Cc3cc4c(cc32)OCO4)cc(OC)c1OC(=O)c1ccccc1
InChIInChI=1S/C28H22O8/c1-31-22-10-17(11-23(32-2)26(22)36-27(29)15-6-4-3-5-7-15)24-19-12-21-20(34-14-35-21)9-16(19)8-18-13-33-28(30)25(18)24/h3-7,9-12,24H,8,13-14H2,1-2H3/t24-/m1/s1
InChIKeyTUUHTHHTDKVSQV-XMMPIXPASA-N
MW486.48 g/mol
LogP4.19
Rot. Bonds5

About [2,6-dimethoxy-4-[(5R)-6-oxo-8,9-dihydro-5H-[2]benzofuro[6,5-f][1,3]benzodioxol-5-yl]phenyl] benzoate

[2,6-dimethoxy-4-[(5R)-6-oxo-8,9-dihydro-5H-[2]benzofuro[6,5-f][1,3]benzodioxol-5-yl]phenyl] benzoate (PubChem CID 166834491) has the molecular formula C28H22O8 and a molecular weight of 486.48 g/mol. Its IUPAC name is [2,6-dimethoxy-4-[(5R)-6-oxo-8,9-dihydro-5H-[2]benzofuro[6,5-f][1,3]benzodioxol-5-yl]phenyl] benzoate.

Molecular Properties

Compound Name[2,6-dimethoxy-4-[(5R)-6-oxo-8,9-dihydro-5H-[2]benzofuro[6,5-f][1,3]benzodioxol-5-yl]phenyl] benzoate
PubChem CID166834491
Molecular FormulaC28H22O8
Molecular Weight486.48 g/mol
Exact Mass486.13
IUPAC Name[2,6-dimethoxy-4-[(5R)-6-oxo-8,9-dihydro-5H-[2]benzofuro[6,5-f][1,3]benzodioxol-5-yl]phenyl] benzoate
SMILESCOc1cc([C@H]2C3=C(COC3=O)Cc3cc4c(cc32)OCO4)cc(OC)c1OC(=O)c1ccccc1
InChIInChI=1S/C28H22O8/c1-31-22-10-17(11-23(32-2)26(22)36-27(29)15-6-4-3-5-7-15)24-19-12-21-20(34-14-35-21)9-16(19)8-18-13-33-28(30)25(18)24/h3-7,9-12,24H,8,13-14H2,1-2H3/t24-/m1/s1
InChIKeyTUUHTHHTDKVSQV-XMMPIXPASA-N
XLogP4.19
TPSA89.52 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500486.48
LogP ≤ 54.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [2,6-dimethoxy-4-[(5R)-6-oxo-8,9-dihydro-5H-[2]benzofuro[6,5-f][1,3]benzodioxol-5-yl]phenyl] benzoate?
The IUPAC name of [2,6-dimethoxy-4-[(5R)-6-oxo-8,9-dihydro-5H-[2]benzofuro[6,5-f][1,3]benzodioxol-5-yl]phenyl] benzoate (CID 166834491) is [2,6-dimethoxy-4-[(5R)-6-oxo-8,9-dihydro-5H-[2]benzofuro[6,5-f][1,3]benzodioxol-5-yl]phenyl] benzoate.
What is the SMILES notation for [2,6-dimethoxy-4-[(5R)-6-oxo-8,9-dihydro-5H-[2]benzofuro[6,5-f][1,3]benzodioxol-5-yl]phenyl] benzoate?
The canonical SMILES for [2,6-dimethoxy-4-[(5R)-6-oxo-8,9-dihydro-5H-[2]benzofuro[6,5-f][1,3]benzodioxol-5-yl]phenyl] benzoate is COc1cc([C@H]2C3=C(COC3=O)Cc3cc4c(cc32)OCO4)cc(OC)c1OC(=O)c1ccccc1.
What is the InChIKey of [2,6-dimethoxy-4-[(5R)-6-oxo-8,9-dihydro-5H-[2]benzofuro[6,5-f][1,3]benzodioxol-5-yl]phenyl] benzoate?
The InChIKey is TUUHTHHTDKVSQV-XMMPIXPASA-N. The full InChI is InChI=1S/C28H22O8/c1-31-22-10-17(11-23(32-2)26(22)36-27(29)15-6-4-3-5-7-15)24-19-12-21-20(34-14-35-21)9-16(19)8-18-13-33-28(30)25(18)24/h3-7,9-12,24H,8,13-14H2,1-2H3/t24-/m1/s1.
What are the key properties of [2,6-dimethoxy-4-[(5R)-6-oxo-8,9-dihydro-5H-[2]benzofuro[6,5-f][1,3]benzodioxol-5-yl]phenyl] benzoate?
[2,6-dimethoxy-4-[(5R)-6-oxo-8,9-dihydro-5H-[2]benzofuro[6,5-f][1,3]benzodioxol-5-yl]phenyl] benzoate has a molecular weight of 486.48 g/mol, XLogP of 4.19, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [2,6-dimethoxy-4-[(5R)-6-oxo-8,9-dihydro-5H-[2]benzofuro[6,5-f][1,3]benzodioxol-5-yl]phenyl] benzoate is sourced from PubChem (CID 166834491), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).