[6-[5-[(E)-3-(1-benzofuran-5-yl)prop-2-enoyl]-2-methyl-4-prop-2-enoxyphenyl]-3,4,5-trihydroxyoxan-2-yl]methyl acetate

C29H30O9 — CID 21362377

IUPAC[6-[5-[(E)-3-(1-benzofuran-5-yl)prop-2-enoyl]-2-methyl-4-prop-2-enoxyphenyl]-3,4,5-trihydroxyoxan-2-yl]methyl acetate
SMILESC=CCOc1cc(C)c(C2OC(COC(C)=O)C(O)C(O)C2O)cc1C(=O)/C=C/c1ccc2occc2c1
InChIInChI=1S/C29H30O9/c1-4-10-35-24-12-16(2)20(29-28(34)27(33)26(32)25(38-29)15-37-17(3)30)14-21(24)22(31)7-5-18-6-8-23-19(13-18)9-11-36-23/h4-9,11-14,25-29,32-34H,1,10,15H2,2-3H3/b7-5+
InChIKeyUTZSMEZOVFZWNG-FNORWQNLSA-N
MW522.55 g/mol
LogP3.29
Rot. Bonds9

About [6-[5-[(E)-3-(1-benzofuran-5-yl)prop-2-enoyl]-2-methyl-4-prop-2-enoxyphenyl]-3,4,5-trihydroxyoxan-2-yl]methyl acetate

[6-[5-[(E)-3-(1-benzofuran-5-yl)prop-2-enoyl]-2-methyl-4-prop-2-enoxyphenyl]-3,4,5-trihydroxyoxan-2-yl]methyl acetate (PubChem CID 21362377) has the molecular formula C29H30O9 and a molecular weight of 522.55 g/mol. Its IUPAC name is [6-[5-[(E)-3-(1-benzofuran-5-yl)prop-2-enoyl]-2-methyl-4-prop-2-enoxyphenyl]-3,4,5-trihydroxyoxan-2-yl]methyl acetate.

Molecular Properties

Compound Name[6-[5-[(E)-3-(1-benzofuran-5-yl)prop-2-enoyl]-2-methyl-4-prop-2-enoxyphenyl]-3,4,5-trihydroxyoxan-2-yl]methyl acetate
PubChem CID21362377
Molecular FormulaC29H30O9
Molecular Weight522.55 g/mol
Exact Mass522.19
IUPAC Name[6-[5-[(E)-3-(1-benzofuran-5-yl)prop-2-enoyl]-2-methyl-4-prop-2-enoxyphenyl]-3,4,5-trihydroxyoxan-2-yl]methyl acetate
SMILESC=CCOc1cc(C)c(C2OC(COC(C)=O)C(O)C(O)C2O)cc1C(=O)/C=C/c1ccc2occc2c1
InChIInChI=1S/C29H30O9/c1-4-10-35-24-12-16(2)20(29-28(34)27(33)26(32)25(38-29)15-37-17(3)30)14-21(24)22(31)7-5-18-6-8-23-19(13-18)9-11-36-23/h4-9,11-14,25-29,32-34H,1,10,15H2,2-3H3/b7-5+
InChIKeyUTZSMEZOVFZWNG-FNORWQNLSA-N
XLogP3.29
TPSA135.66 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500522.55
LogP ≤ 53.29
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [6-[5-[(E)-3-(1-benzofuran-5-yl)prop-2-enoyl]-2-methyl-4-prop-2-enoxyphenyl]-3,4,5-trihydroxyoxan-2-yl]methyl acetate?
The IUPAC name of [6-[5-[(E)-3-(1-benzofuran-5-yl)prop-2-enoyl]-2-methyl-4-prop-2-enoxyphenyl]-3,4,5-trihydroxyoxan-2-yl]methyl acetate (CID 21362377) is [6-[5-[(E)-3-(1-benzofuran-5-yl)prop-2-enoyl]-2-methyl-4-prop-2-enoxyphenyl]-3,4,5-trihydroxyoxan-2-yl]methyl acetate.
What is the SMILES notation for [6-[5-[(E)-3-(1-benzofuran-5-yl)prop-2-enoyl]-2-methyl-4-prop-2-enoxyphenyl]-3,4,5-trihydroxyoxan-2-yl]methyl acetate?
The canonical SMILES for [6-[5-[(E)-3-(1-benzofuran-5-yl)prop-2-enoyl]-2-methyl-4-prop-2-enoxyphenyl]-3,4,5-trihydroxyoxan-2-yl]methyl acetate is C=CCOc1cc(C)c(C2OC(COC(C)=O)C(O)C(O)C2O)cc1C(=O)/C=C/c1ccc2occc2c1.
What is the InChIKey of [6-[5-[(E)-3-(1-benzofuran-5-yl)prop-2-enoyl]-2-methyl-4-prop-2-enoxyphenyl]-3,4,5-trihydroxyoxan-2-yl]methyl acetate?
The InChIKey is UTZSMEZOVFZWNG-FNORWQNLSA-N. The full InChI is InChI=1S/C29H30O9/c1-4-10-35-24-12-16(2)20(29-28(34)27(33)26(32)25(38-29)15-37-17(3)30)14-21(24)22(31)7-5-18-6-8-23-19(13-18)9-11-36-23/h4-9,11-14,25-29,32-34H,1,10,15H2,2-3H3/b7-5+.
What are the key properties of [6-[5-[(E)-3-(1-benzofuran-5-yl)prop-2-enoyl]-2-methyl-4-prop-2-enoxyphenyl]-3,4,5-trihydroxyoxan-2-yl]methyl acetate?
[6-[5-[(E)-3-(1-benzofuran-5-yl)prop-2-enoyl]-2-methyl-4-prop-2-enoxyphenyl]-3,4,5-trihydroxyoxan-2-yl]methyl acetate has a molecular weight of 522.55 g/mol, XLogP of 3.29, 9 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [6-[5-[(E)-3-(1-benzofuran-5-yl)prop-2-enoyl]-2-methyl-4-prop-2-enoxyphenyl]-3,4,5-trihydroxyoxan-2-yl]methyl acetate is sourced from PubChem (CID 21362377), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).