methyl 2,3-bis[3-(3,4-dihydroxyphenyl)prop-2-enoyloxy]-7-[3-(3,4-dihydroxyphenyl)prop-2-enoyloxymethyl]-6,8-dioxabicyclo[3.2.1]octane-5-carboxylate

C36H32O16 — CID 162863210

IUPACmethyl 2,3-bis[3-(3,4-dihydroxyphenyl)prop-2-enoyloxy]-7-[3-(3,4-dihydroxyphenyl)prop-2-enoyloxymethyl]-6,8-dioxabicyclo[3.2.1]octane-5-carboxylate
SMILESCOC(=O)C12CC(OC(=O)C=Cc3ccc(O)c(O)c3)C(OC(=O)C=Cc3ccc(O)c(O)c3)C(O1)C(COC(=O)C=Cc1ccc(O)c(O)c1)O2
InChIInChI=1S/C36H32O16/c1-47-35(46)36-17-28(49-31(44)12-6-20-3-9-23(38)26(41)15-20)33(50-32(45)13-7-21-4-10-24(39)27(42)16-21)34(52-36)29(51-36)18-48-30(43)11-5-19-2-8-22(37)25(40)14-19/h2-16,28-29,33-34,37-42H,17-18H2,1H3
InChIKeyYVGPKGBIBDXVHF-UHFFFAOYSA-N
MW720.64 g/mol
LogP2.78
Rot. Bonds11

About methyl 2,3-bis[3-(3,4-dihydroxyphenyl)prop-2-enoyloxy]-7-[3-(3,4-dihydroxyphenyl)prop-2-enoyloxymethyl]-6,8-dioxabicyclo[3.2.1]octane-5-carboxylate

methyl 2,3-bis[3-(3,4-dihydroxyphenyl)prop-2-enoyloxy]-7-[3-(3,4-dihydroxyphenyl)prop-2-enoyloxymethyl]-6,8-dioxabicyclo[3.2.1]octane-5-carboxylate (PubChem CID 162863210) has the molecular formula C36H32O16 and a molecular weight of 720.64 g/mol. Its IUPAC name is methyl 2,3-bis[3-(3,4-dihydroxyphenyl)prop-2-enoyloxy]-7-[3-(3,4-dihydroxyphenyl)prop-2-enoyloxymethyl]-6,8-dioxabicyclo[3.2.1]octane-5-carboxylate.

Molecular Properties

Compound Namemethyl 2,3-bis[3-(3,4-dihydroxyphenyl)prop-2-enoyloxy]-7-[3-(3,4-dihydroxyphenyl)prop-2-enoyloxymethyl]-6,8-dioxabicyclo[3.2.1]octane-5-carboxylate
PubChem CID162863210
Molecular FormulaC36H32O16
Molecular Weight720.64 g/mol
Exact Mass720.17
IUPAC Namemethyl 2,3-bis[3-(3,4-dihydroxyphenyl)prop-2-enoyloxy]-7-[3-(3,4-dihydroxyphenyl)prop-2-enoyloxymethyl]-6,8-dioxabicyclo[3.2.1]octane-5-carboxylate
SMILESCOC(=O)C12CC(OC(=O)C=Cc3ccc(O)c(O)c3)C(OC(=O)C=Cc3ccc(O)c(O)c3)C(O1)C(COC(=O)C=Cc1ccc(O)c(O)c1)O2
InChIInChI=1S/C36H32O16/c1-47-35(46)36-17-28(49-31(44)12-6-20-3-9-23(38)26(41)15-20)33(50-32(45)13-7-21-4-10-24(39)27(42)16-21)34(52-36)29(51-36)18-48-30(43)11-5-19-2-8-22(37)25(40)14-19/h2-16,28-29,33-34,37-42H,17-18H2,1H3
InChIKeyYVGPKGBIBDXVHF-UHFFFAOYSA-N
XLogP2.78
TPSA245.04 Ų
H-Bond Donors6
H-Bond Acceptors16
Rotatable Bonds11
Heavy Atoms52
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500720.64
LogP ≤ 52.78
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1016

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze methyl 2,3-bis[3-(3,4-dihydroxyphenyl)prop-2-enoyloxy]-7-[3-(3,4-dihydroxyphenyl)prop-2-enoyloxymethyl]-6,8-dioxabicyclo[3.2.1]octane-5-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl 2,3-bis[3-(3,4-dihydroxyphenyl)prop-2-enoyloxy]-7-[3-(3,4-dihydroxyphenyl)prop-2-enoyloxymethyl]-6,8-dioxabicyclo[3.2.1]octane-5-carboxylate?
The IUPAC name of methyl 2,3-bis[3-(3,4-dihydroxyphenyl)prop-2-enoyloxy]-7-[3-(3,4-dihydroxyphenyl)prop-2-enoyloxymethyl]-6,8-dioxabicyclo[3.2.1]octane-5-carboxylate (CID 162863210) is methyl 2,3-bis[3-(3,4-dihydroxyphenyl)prop-2-enoyloxy]-7-[3-(3,4-dihydroxyphenyl)prop-2-enoyloxymethyl]-6,8-dioxabicyclo[3.2.1]octane-5-carboxylate.
What is the SMILES notation for methyl 2,3-bis[3-(3,4-dihydroxyphenyl)prop-2-enoyloxy]-7-[3-(3,4-dihydroxyphenyl)prop-2-enoyloxymethyl]-6,8-dioxabicyclo[3.2.1]octane-5-carboxylate?
The canonical SMILES for methyl 2,3-bis[3-(3,4-dihydroxyphenyl)prop-2-enoyloxy]-7-[3-(3,4-dihydroxyphenyl)prop-2-enoyloxymethyl]-6,8-dioxabicyclo[3.2.1]octane-5-carboxylate is COC(=O)C12CC(OC(=O)C=Cc3ccc(O)c(O)c3)C(OC(=O)C=Cc3ccc(O)c(O)c3)C(O1)C(COC(=O)C=Cc1ccc(O)c(O)c1)O2.
What is the InChIKey of methyl 2,3-bis[3-(3,4-dihydroxyphenyl)prop-2-enoyloxy]-7-[3-(3,4-dihydroxyphenyl)prop-2-enoyloxymethyl]-6,8-dioxabicyclo[3.2.1]octane-5-carboxylate?
The InChIKey is YVGPKGBIBDXVHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H32O16/c1-47-35(46)36-17-28(49-31(44)12-6-20-3-9-23(38)26(41)15-20)33(50-32(45)13-7-21-4-10-24(39)27(42)16-21)34(52-36)29(51-36)18-48-30(43)11-5-19-2-8-22(37)25(40)14-19/h2-16,28-29,33-34,37-42H,17-18H2,1H3.
What are the key properties of methyl 2,3-bis[3-(3,4-dihydroxyphenyl)prop-2-enoyloxy]-7-[3-(3,4-dihydroxyphenyl)prop-2-enoyloxymethyl]-6,8-dioxabicyclo[3.2.1]octane-5-carboxylate?
methyl 2,3-bis[3-(3,4-dihydroxyphenyl)prop-2-enoyloxy]-7-[3-(3,4-dihydroxyphenyl)prop-2-enoyloxymethyl]-6,8-dioxabicyclo[3.2.1]octane-5-carboxylate has a molecular weight of 720.64 g/mol, XLogP of 2.78, 11 rotatable bonds, 6 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2,3-bis[3-(3,4-dihydroxyphenyl)prop-2-enoyloxy]-7-[3-(3,4-dihydroxyphenyl)prop-2-enoyloxymethyl]-6,8-dioxabicyclo[3.2.1]octane-5-carboxylate is sourced from PubChem (CID 162863210), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).