(E)-3-[(2R,3S)-2-[(2S,3R)-2-(4-hydroxy-3-methoxyphenyl)-3-(hydroxymethyl)-7-methoxy-2,3-dihydro-1-benzofuran-5-yl]-3-(hydroxymethyl)-7-methoxy-2,3-dihydro-1-benzofuran-5-yl]prop-2-enal

C30H30O9 — CID 122395445

About (E)-3-[(2R,3S)-2-[(2S,3R)-2-(4-hydroxy-3-methoxyphenyl)-3-(hydroxymethyl)-7-methoxy-2,3-dihydro-1-benzofuran-5-yl]-3-(hydroxymethyl)-7-methoxy-2,3-dihydro-1-benzofuran-5-yl]prop-2-enal

(E)-3-[(2R,3S)-2-[(2S,3R)-2-(4-hydroxy-3-methoxyphenyl)-3-(hydroxymethyl)-7-methoxy-2,3-dihydro-1-benzofuran-5-yl]-3-(hydroxymethyl)-7-methoxy-2,3-dihydro-1-benzofuran-5-yl]prop-2-enal (PubChem CID 122395445) has the molecular formula C30H30O9 and a molecular weight of 534.56 g/mol. Its IUPAC name is (E)-3-[(2R,3S)-2-[(2S,3R)-2-(4-hydroxy-3-methoxyphenyl)-3-(hydroxymethyl)-7-methoxy-2,3-dihydro-1-benzofuran-5-yl]-3-(hydroxymethyl)-7-methoxy-2,3-dihydro-1-benzofuran-5-yl]prop-2-enal.

Molecular Properties

• Compound Name: (E)-3-[(2R,3S)-2-[(2S,3R)-2-(4-hydroxy-3-methoxyphenyl)-3-(hydroxymethyl)-7-methoxy-2,3-dihydro-1-benzofuran-5-yl]-3-(hydroxymethyl)-7-methoxy-2,3-dihydro-1-benzofuran-5-yl]prop-2-enal
• PubChem CID: 122395445
• Molecular Formula: C30H30O9
• Molecular Weight: 534.56 g/mol
• Exact Mass: 534.19
• IUPAC Name: (E)-3-[(2R,3S)-2-[(2S,3R)-2-(4-hydroxy-3-methoxyphenyl)-3-(hydroxymethyl)-7-methoxy-2,3-dihydro-1-benzofuran-5-yl]-3-(hydroxymethyl)-7-methoxy-2,3-dihydro-1-benzofuran-5-yl]prop-2-enal
• SMILES: COc1cc([C@H]2Oc3c(OC)cc([C@@H]4Oc5c(OC)cc(/C=C/C=O)cc5[C@H]4CO)cc3[C@@H]2CO)ccc1O
• InChI: InChI=1S/C30H30O9/c1-35-24-12-17(6-7-23(24)34)27-22(15-33)20-11-18(13-26(37-3)30(20)38-27)28-21(14-32)19-9-16(5-4-8-31)10-25(36-2)29(19)39-28/h4-13,21-22,27-28,32-34H,14-15H2,1-3H3/b5-4+/t21-,22+,27-,28+/m1/s1
• InChIKey: XRBNSGYKMQXJJY-MPEJOOLDSA-N
• XLogP: 4.05
• TPSA: 123.91 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	534.56
LogP ≤ 5	4.05
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (E)-3-[(2R,3S)-2-[(2S,3R)-2-(4-hydroxy-3-methoxyphenyl)-3-(hydroxymethyl)-7-methoxy-2,3-dihydro-1-benzofuran-5-yl]-3-(hydroxymethyl)-7-methoxy-2,3-dihydro-1-benzofuran-5-yl]prop-2-enal?

The IUPAC name of (E)-3-[(2R,3S)-2-[(2S,3R)-2-(4-hydroxy-3-methoxyphenyl)-3-(hydroxymethyl)-7-methoxy-2,3-dihydro-1-benzofuran-5-yl]-3-(hydroxymethyl)-7-methoxy-2,3-dihydro-1-benzofuran-5-yl]prop-2-enal (CID 122395445) is (E)-3-[(2R,3S)-2-[(2S,3R)-2-(4-hydroxy-3-methoxyphenyl)-3-(hydroxymethyl)-7-methoxy-2,3-dihydro-1-benzofuran-5-yl]-3-(hydroxymethyl)-7-methoxy-2,3-dihydro-1-benzofuran-5-yl]prop-2-enal.

What is the SMILES notation for (E)-3-[(2R,3S)-2-[(2S,3R)-2-(4-hydroxy-3-methoxyphenyl)-3-(hydroxymethyl)-7-methoxy-2,3-dihydro-1-benzofuran-5-yl]-3-(hydroxymethyl)-7-methoxy-2,3-dihydro-1-benzofuran-5-yl]prop-2-enal?

The canonical SMILES for (E)-3-[(2R,3S)-2-[(2S,3R)-2-(4-hydroxy-3-methoxyphenyl)-3-(hydroxymethyl)-7-methoxy-2,3-dihydro-1-benzofuran-5-yl]-3-(hydroxymethyl)-7-methoxy-2,3-dihydro-1-benzofuran-5-yl]prop-2-enal is COc1cc([C@H]2Oc3c(OC)cc([C@@H]4Oc5c(OC)cc(/C=C/C=O)cc5[C@H]4CO)cc3[C@@H]2CO)ccc1O.

What is the InChIKey of (E)-3-[(2R,3S)-2-[(2S,3R)-2-(4-hydroxy-3-methoxyphenyl)-3-(hydroxymethyl)-7-methoxy-2,3-dihydro-1-benzofuran-5-yl]-3-(hydroxymethyl)-7-methoxy-2,3-dihydro-1-benzofuran-5-yl]prop-2-enal?

The InChIKey is XRBNSGYKMQXJJY-MPEJOOLDSA-N. The full InChI is InChI=1S/C30H30O9/c1-35-24-12-17(6-7-23(24)34)27-22(15-33)20-11-18(13-26(37-3)30(20)38-27)28-21(14-32)19-9-16(5-4-8-31)10-25(36-2)29(19)39-28/h4-13,21-22,27-28,32-34H,14-15H2,1-3H3/b5-4+/t21-,22+,27-,28+/m1/s1.

What are the key properties of (E)-3-[(2R,3S)-2-[(2S,3R)-2-(4-hydroxy-3-methoxyphenyl)-3-(hydroxymethyl)-7-methoxy-2,3-dihydro-1-benzofuran-5-yl]-3-(hydroxymethyl)-7-methoxy-2,3-dihydro-1-benzofuran-5-yl]prop-2-enal?

(E)-3-[(2R,3S)-2-[(2S,3R)-2-(4-hydroxy-3-methoxyphenyl)-3-(hydroxymethyl)-7-methoxy-2,3-dihydro-1-benzofuran-5-yl]-3-(hydroxymethyl)-7-methoxy-2,3-dihydro-1-benzofuran-5-yl]prop-2-enal has a molecular weight of 534.56 g/mol, XLogP of 4.05, 9 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-3-[(2R,3S)-2-[(2S,3R)-2-(4-hydroxy-3-methoxyphenyl)-3-(hydroxymethyl)-7-methoxy-2,3-dihydro-1-benzofuran-5-yl]-3-(hydroxymethyl)-7-methoxy-2,3-dihydro-1-benzofuran-5-yl]prop-2-enal is sourced from PubChem (CID 122395445), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).