methyl (2R,3R)-2-[4-[(Z)-1-(4-hydroxy-2-methoxyphenyl)-3-methoxy-3-oxoprop-1-en-2-yl]oxy-2-methoxyphenyl]-6-methoxy-5-[(E)-3-methoxy-3-oxoprop-1-enyl]-2,3-dihydro-1-benzofuran-3-carboxylate

C33H32O12 — CID 10077610

IUPACmethyl (2R,3R)-2-[4-[(Z)-1-(4-hydroxy-2-methoxyphenyl)-3-methoxy-3-oxoprop-1-en-2-yl]oxy-2-methoxyphenyl]-6-methoxy-5-[(E)-3-methoxy-3-oxoprop-1-enyl]-2,3-dihydro-1-benzofuran-3-carboxylate
SMILESCOC(=O)/C=C/c1cc2c(cc1OC)O[C@@H](c1ccc(O/C(=C\c3ccc(O)cc3OC)C(=O)OC)cc1OC)[C@@H]2C(=O)OC
InChIInChI=1S/C33H32O12/c1-38-24-15-20(34)9-7-19(24)14-28(32(36)42-5)44-21-10-11-22(26(16-21)40-3)31-30(33(37)43-6)23-13-18(8-12-29(35)41-4)25(39-2)17-27(23)45-31/h7-17,30-31,34H,1-6H3/b12-8+,28-14-/t30-,31+/m1/s1
InChIKeyUYFWKRXXMBTYDN-ZYRFQTPZSA-N
MW620.61 g/mol
LogP4.59
Rot. Bonds11

About methyl (2R,3R)-2-[4-[(Z)-1-(4-hydroxy-2-methoxyphenyl)-3-methoxy-3-oxoprop-1-en-2-yl]oxy-2-methoxyphenyl]-6-methoxy-5-[(E)-3-methoxy-3-oxoprop-1-enyl]-2,3-dihydro-1-benzofuran-3-carboxylate

methyl (2R,3R)-2-[4-[(Z)-1-(4-hydroxy-2-methoxyphenyl)-3-methoxy-3-oxoprop-1-en-2-yl]oxy-2-methoxyphenyl]-6-methoxy-5-[(E)-3-methoxy-3-oxoprop-1-enyl]-2,3-dihydro-1-benzofuran-3-carboxylate (PubChem CID 10077610) has the molecular formula C33H32O12 and a molecular weight of 620.61 g/mol. Its IUPAC name is methyl (2R,3R)-2-[4-[(Z)-1-(4-hydroxy-2-methoxyphenyl)-3-methoxy-3-oxoprop-1-en-2-yl]oxy-2-methoxyphenyl]-6-methoxy-5-[(E)-3-methoxy-3-oxoprop-1-enyl]-2,3-dihydro-1-benzofuran-3-carboxylate.

Molecular Properties

Compound Namemethyl (2R,3R)-2-[4-[(Z)-1-(4-hydroxy-2-methoxyphenyl)-3-methoxy-3-oxoprop-1-en-2-yl]oxy-2-methoxyphenyl]-6-methoxy-5-[(E)-3-methoxy-3-oxoprop-1-enyl]-2,3-dihydro-1-benzofuran-3-carboxylate
PubChem CID10077610
Molecular FormulaC33H32O12
Molecular Weight620.61 g/mol
Exact Mass620.19
IUPAC Namemethyl (2R,3R)-2-[4-[(Z)-1-(4-hydroxy-2-methoxyphenyl)-3-methoxy-3-oxoprop-1-en-2-yl]oxy-2-methoxyphenyl]-6-methoxy-5-[(E)-3-methoxy-3-oxoprop-1-enyl]-2,3-dihydro-1-benzofuran-3-carboxylate
SMILESCOC(=O)/C=C/c1cc2c(cc1OC)O[C@@H](c1ccc(O/C(=C\c3ccc(O)cc3OC)C(=O)OC)cc1OC)[C@@H]2C(=O)OC
InChIInChI=1S/C33H32O12/c1-38-24-15-20(34)9-7-19(24)14-28(32(36)42-5)44-21-10-11-22(26(16-21)40-3)31-30(33(37)43-6)23-13-18(8-12-29(35)41-4)25(39-2)17-27(23)45-31/h7-17,30-31,34H,1-6H3/b12-8+,28-14-/t30-,31+/m1/s1
InChIKeyUYFWKRXXMBTYDN-ZYRFQTPZSA-N
XLogP4.59
TPSA145.28 Ų
H-Bond Donors1
H-Bond Acceptors12
Rotatable Bonds11
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500620.61
LogP ≤ 54.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze methyl (2R,3R)-2-[4-[(Z)-1-(4-hydroxy-2-methoxyphenyl)-3-methoxy-3-oxoprop-1-en-2-yl]oxy-2-methoxyphenyl]-6-methoxy-5-[(E)-3-methoxy-3-oxoprop-1-enyl]-2,3-dihydro-1-benzofuran-3-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl (2R,3R)-2-[4-[(Z)-1-(4-hydroxy-2-methoxyphenyl)-3-methoxy-3-oxoprop-1-en-2-yl]oxy-2-methoxyphenyl]-6-methoxy-5-[(E)-3-methoxy-3-oxoprop-1-enyl]-2,3-dihydro-1-benzofuran-3-carboxylate?
The IUPAC name of methyl (2R,3R)-2-[4-[(Z)-1-(4-hydroxy-2-methoxyphenyl)-3-methoxy-3-oxoprop-1-en-2-yl]oxy-2-methoxyphenyl]-6-methoxy-5-[(E)-3-methoxy-3-oxoprop-1-enyl]-2,3-dihydro-1-benzofuran-3-carboxylate (CID 10077610) is methyl (2R,3R)-2-[4-[(Z)-1-(4-hydroxy-2-methoxyphenyl)-3-methoxy-3-oxoprop-1-en-2-yl]oxy-2-methoxyphenyl]-6-methoxy-5-[(E)-3-methoxy-3-oxoprop-1-enyl]-2,3-dihydro-1-benzofuran-3-carboxylate.
What is the SMILES notation for methyl (2R,3R)-2-[4-[(Z)-1-(4-hydroxy-2-methoxyphenyl)-3-methoxy-3-oxoprop-1-en-2-yl]oxy-2-methoxyphenyl]-6-methoxy-5-[(E)-3-methoxy-3-oxoprop-1-enyl]-2,3-dihydro-1-benzofuran-3-carboxylate?
The canonical SMILES for methyl (2R,3R)-2-[4-[(Z)-1-(4-hydroxy-2-methoxyphenyl)-3-methoxy-3-oxoprop-1-en-2-yl]oxy-2-methoxyphenyl]-6-methoxy-5-[(E)-3-methoxy-3-oxoprop-1-enyl]-2,3-dihydro-1-benzofuran-3-carboxylate is COC(=O)/C=C/c1cc2c(cc1OC)O[C@@H](c1ccc(O/C(=C\c3ccc(O)cc3OC)C(=O)OC)cc1OC)[C@@H]2C(=O)OC.
What is the InChIKey of methyl (2R,3R)-2-[4-[(Z)-1-(4-hydroxy-2-methoxyphenyl)-3-methoxy-3-oxoprop-1-en-2-yl]oxy-2-methoxyphenyl]-6-methoxy-5-[(E)-3-methoxy-3-oxoprop-1-enyl]-2,3-dihydro-1-benzofuran-3-carboxylate?
The InChIKey is UYFWKRXXMBTYDN-ZYRFQTPZSA-N. The full InChI is InChI=1S/C33H32O12/c1-38-24-15-20(34)9-7-19(24)14-28(32(36)42-5)44-21-10-11-22(26(16-21)40-3)31-30(33(37)43-6)23-13-18(8-12-29(35)41-4)25(39-2)17-27(23)45-31/h7-17,30-31,34H,1-6H3/b12-8+,28-14-/t30-,31+/m1/s1.
What are the key properties of methyl (2R,3R)-2-[4-[(Z)-1-(4-hydroxy-2-methoxyphenyl)-3-methoxy-3-oxoprop-1-en-2-yl]oxy-2-methoxyphenyl]-6-methoxy-5-[(E)-3-methoxy-3-oxoprop-1-enyl]-2,3-dihydro-1-benzofuran-3-carboxylate?
methyl (2R,3R)-2-[4-[(Z)-1-(4-hydroxy-2-methoxyphenyl)-3-methoxy-3-oxoprop-1-en-2-yl]oxy-2-methoxyphenyl]-6-methoxy-5-[(E)-3-methoxy-3-oxoprop-1-enyl]-2,3-dihydro-1-benzofuran-3-carboxylate has a molecular weight of 620.61 g/mol, XLogP of 4.59, 11 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2R,3R)-2-[4-[(Z)-1-(4-hydroxy-2-methoxyphenyl)-3-methoxy-3-oxoprop-1-en-2-yl]oxy-2-methoxyphenyl]-6-methoxy-5-[(E)-3-methoxy-3-oxoprop-1-enyl]-2,3-dihydro-1-benzofuran-3-carboxylate is sourced from PubChem (CID 10077610), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).