[8-oxo-9-(3,4,5-trimethoxyphenyl)-5a,6,8a,9-tetrahydro-5H-[2]benzofuro[5,6-f][1,3]benzodioxol-5-yl] 2-(3-chloro-4-methyl-2-oxochromen-7-yl)oxyacetate

C34H29ClO12 — CID 44545655

IUPAC[8-oxo-9-(3,4,5-trimethoxyphenyl)-5a,6,8a,9-tetrahydro-5H-[2]benzofuro[5,6-f][1,3]benzodioxol-5-yl] 2-(3-chloro-4-methyl-2-oxochromen-7-yl)oxyacetate
SMILESCOc1cc(C2c3cc4c(cc3C(OC(=O)COc3ccc5c(C)c(Cl)c(=O)oc5c3)C3COC(=O)C23)OCO4)cc(OC)c1OC
InChIInChI=1S/C34H29ClO12/c1-15-18-6-5-17(9-22(18)46-34(38)30(15)35)42-13-27(36)47-31-20-11-24-23(44-14-45-24)10-19(20)28(29-21(31)12-43-33(29)37)16-7-25(39-2)32(41-4)26(8-16)40-3/h5-11,21,28-29,31H,12-14H2,1-4H3
InChIKeyQHXPBPAQLSFEOH-UHFFFAOYSA-N
MW665.05 g/mol
LogP5.11
Rot. Bonds8

About [8-oxo-9-(3,4,5-trimethoxyphenyl)-5a,6,8a,9-tetrahydro-5H-[2]benzofuro[5,6-f][1,3]benzodioxol-5-yl] 2-(3-chloro-4-methyl-2-oxochromen-7-yl)oxyacetate

[8-oxo-9-(3,4,5-trimethoxyphenyl)-5a,6,8a,9-tetrahydro-5H-[2]benzofuro[5,6-f][1,3]benzodioxol-5-yl] 2-(3-chloro-4-methyl-2-oxochromen-7-yl)oxyacetate (PubChem CID 44545655) has the molecular formula C34H29ClO12 and a molecular weight of 665.05 g/mol. Its IUPAC name is [8-oxo-9-(3,4,5-trimethoxyphenyl)-5a,6,8a,9-tetrahydro-5H-[2]benzofuro[5,6-f][1,3]benzodioxol-5-yl] 2-(3-chloro-4-methyl-2-oxochromen-7-yl)oxyacetate.

Molecular Properties

Compound Name[8-oxo-9-(3,4,5-trimethoxyphenyl)-5a,6,8a,9-tetrahydro-5H-[2]benzofuro[5,6-f][1,3]benzodioxol-5-yl] 2-(3-chloro-4-methyl-2-oxochromen-7-yl)oxyacetate
PubChem CID44545655
Molecular FormulaC34H29ClO12
Molecular Weight665.05 g/mol
Exact Mass664.13
IUPAC Name[8-oxo-9-(3,4,5-trimethoxyphenyl)-5a,6,8a,9-tetrahydro-5H-[2]benzofuro[5,6-f][1,3]benzodioxol-5-yl] 2-(3-chloro-4-methyl-2-oxochromen-7-yl)oxyacetate
SMILESCOc1cc(C2c3cc4c(cc3C(OC(=O)COc3ccc5c(C)c(Cl)c(=O)oc5c3)C3COC(=O)C23)OCO4)cc(OC)c1OC
InChIInChI=1S/C34H29ClO12/c1-15-18-6-5-17(9-22(18)46-34(38)30(15)35)42-13-27(36)47-31-20-11-24-23(44-14-45-24)10-19(20)28(29-21(31)12-43-33(29)37)16-7-25(39-2)32(41-4)26(8-16)40-3/h5-11,21,28-29,31H,12-14H2,1-4H3
InChIKeyQHXPBPAQLSFEOH-UHFFFAOYSA-N
XLogP5.11
TPSA138.19 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds8
Heavy Atoms47
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500665.05
LogP ≤ 55.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

Analyze [8-oxo-9-(3,4,5-trimethoxyphenyl)-5a,6,8a,9-tetrahydro-5H-[2]benzofuro[5,6-f][1,3]benzodioxol-5-yl] 2-(3-chloro-4-methyl-2-oxochromen-7-yl)oxyacetate with MolForge

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Related Compounds

[(5S,5aR,8aR,9R)-8-oxo-9-(3,4,5-trimethoxyphenyl)-5a,6,8a,9-tetrahydro-5H-[2]benzofuro[5,6-f][1,3]benzodioxol-5-yl] acetate
CID 14160030
[(5R,5aR,8aS,9R)-8-oxo-9-(3,4,5-trimethoxyphenyl)-5a,6,8a,9-tetrahydro-5H-[2]benzofuro[5,6-f][1,3]benzodioxol-5-yl] methyl carbonate
CID 71712296
9-[[(5R,5aR,8aS,9R)-8-oxo-9-(3,4,5-trimethoxyphenyl)-5a,6,8a,9-tetrahydro-5H-[2]benzofuro[5,6-f][1,3]benzodioxol-5-yl]oxy]-9-oxononanoic acid
CID 71727696
[(5R,5aR,8aS,9R)-8-oxo-9-(3,4,5-trimethoxyphenyl)-5a,6,8a,9-tetrahydro-5H-[2]benzofuro[5,6-f][1,3]benzodioxol-5-yl] undecanoate
CID 71727587
(5R,8aR,9R)-5-methoxy-9-(3,4,5-trimethoxyphenyl)-5a,6,8a,9-tetrahydro-5H-[2]benzofuro[5,6-f][1,3]benzodioxol-8-one
CID 11212513
[(5R,5aR,8aR,9R)-8-oxo-9-(3,4,5-trimethoxyphenyl)-5a,6,8a,9-tetrahydro-5H-[2]benzofuro[5,6-f][1,3]benzodioxol-5-yl] 2-[4-(3-chlorophenyl)triazol-1-yl]acetate
CID 164612700
[(5R,5aR,8aR,9R)-8-oxo-9-(3,4,5-trimethoxyphenyl)-5a,6,8a,9-tetrahydro-5H-[2]benzofuro[5,6-f][1,3]benzodioxol-5-yl] (2S,3S,4S,5R,6R)-3,4,5,6-tetrahydroxyoxane-2-carboxylate
CID 22819965
[(5R,5aR,8aR,9R)-8-oxo-9-(3,4,5-trimethoxyphenyl)-5a,6,8a,9-tetrahydro-5H-[2]benzofuro[5,6-f][1,3]benzodioxol-5-yl] 4-nitrobenzoate
CID 45033636
[(3aR,4R,9R,9aR)-6,7-dimethoxy-1-oxo-9-(3,4,5-trimethoxyphenyl)-3a,4,9,9a-tetrahydro-3H-benzo[f][2]benzofuran-4-yl] butanoate
CID 71541308
(1S,5R,6R,16R,17S,22R,32R)-6,22-bis[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy]-16,32-bis(3,4,5-trimethoxyphenyl)-3,10,12,19,26,28-hexaoxaheptacyclo[19.11.0.05,17.07,15.09,13.023,31.025,29]dotriaconta-7,9(13),14,23,25(29),30-hexaene-2,18-dione
CID 11007695
[(5R,5aR,8aR,9R)-8-oxo-9-(3,4,5-trimethoxyphenyl)-5a,6,8a,9-tetrahydro-5H-[2]benzofuro[5,6-f][1,3]benzodioxol-5-yl] pyridine-3-carboxylate
CID 71819030
[(5R,5aR,8aR,9R)-8-oxo-9-(3,4,5-trimethoxyphenyl)-5a,6,8a,9-tetrahydro-5H-[2]benzofuro[5,6-f][1,3]benzodioxol-5-yl] 2-[4-(4-fluorophenyl)triazol-1-yl]acetate
CID 164624531

Frequently Asked Questions

What is the IUPAC name of [8-oxo-9-(3,4,5-trimethoxyphenyl)-5a,6,8a,9-tetrahydro-5H-[2]benzofuro[5,6-f][1,3]benzodioxol-5-yl] 2-(3-chloro-4-methyl-2-oxochromen-7-yl)oxyacetate?
The IUPAC name of [8-oxo-9-(3,4,5-trimethoxyphenyl)-5a,6,8a,9-tetrahydro-5H-[2]benzofuro[5,6-f][1,3]benzodioxol-5-yl] 2-(3-chloro-4-methyl-2-oxochromen-7-yl)oxyacetate (CID 44545655) is [8-oxo-9-(3,4,5-trimethoxyphenyl)-5a,6,8a,9-tetrahydro-5H-[2]benzofuro[5,6-f][1,3]benzodioxol-5-yl] 2-(3-chloro-4-methyl-2-oxochromen-7-yl)oxyacetate.
What is the SMILES notation for [8-oxo-9-(3,4,5-trimethoxyphenyl)-5a,6,8a,9-tetrahydro-5H-[2]benzofuro[5,6-f][1,3]benzodioxol-5-yl] 2-(3-chloro-4-methyl-2-oxochromen-7-yl)oxyacetate?
The canonical SMILES for [8-oxo-9-(3,4,5-trimethoxyphenyl)-5a,6,8a,9-tetrahydro-5H-[2]benzofuro[5,6-f][1,3]benzodioxol-5-yl] 2-(3-chloro-4-methyl-2-oxochromen-7-yl)oxyacetate is COc1cc(C2c3cc4c(cc3C(OC(=O)COc3ccc5c(C)c(Cl)c(=O)oc5c3)C3COC(=O)C23)OCO4)cc(OC)c1OC.
What is the InChIKey of [8-oxo-9-(3,4,5-trimethoxyphenyl)-5a,6,8a,9-tetrahydro-5H-[2]benzofuro[5,6-f][1,3]benzodioxol-5-yl] 2-(3-chloro-4-methyl-2-oxochromen-7-yl)oxyacetate?
The InChIKey is QHXPBPAQLSFEOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H29ClO12/c1-15-18-6-5-17(9-22(18)46-34(38)30(15)35)42-13-27(36)47-31-20-11-24-23(44-14-45-24)10-19(20)28(29-21(31)12-43-33(29)37)16-7-25(39-2)32(41-4)26(8-16)40-3/h5-11,21,28-29,31H,12-14H2,1-4H3.
What are the key properties of [8-oxo-9-(3,4,5-trimethoxyphenyl)-5a,6,8a,9-tetrahydro-5H-[2]benzofuro[5,6-f][1,3]benzodioxol-5-yl] 2-(3-chloro-4-methyl-2-oxochromen-7-yl)oxyacetate?
[8-oxo-9-(3,4,5-trimethoxyphenyl)-5a,6,8a,9-tetrahydro-5H-[2]benzofuro[5,6-f][1,3]benzodioxol-5-yl] 2-(3-chloro-4-methyl-2-oxochromen-7-yl)oxyacetate has a molecular weight of 665.05 g/mol, XLogP of 5.11, 8 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for [8-oxo-9-(3,4,5-trimethoxyphenyl)-5a,6,8a,9-tetrahydro-5H-[2]benzofuro[5,6-f][1,3]benzodioxol-5-yl] 2-(3-chloro-4-methyl-2-oxochromen-7-yl)oxyacetate is sourced from PubChem (CID 44545655), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).