(2R,3R,4S,5S,6R)-2-[[5-[(E)-3-butoxyprop-1-enyl]-7-hydroxy-2-(4-hydroxy-3-methoxyphenyl)-2,3-dihydro-1-benzofuran-3-yl]methoxy]-6-(hydroxymethyl)oxane-3,4,5-triol

C29H38O11 — CID 57382619

About (2R,3R,4S,5S,6R)-2-[[5-[(E)-3-butoxyprop-1-enyl]-7-hydroxy-2-(4-hydroxy-3-methoxyphenyl)-2,3-dihydro-1-benzofuran-3-yl]methoxy]-6-(hydroxymethyl)oxane-3,4,5-triol

(2R,3R,4S,5S,6R)-2-[[5-[(E)-3-butoxyprop-1-enyl]-7-hydroxy-2-(4-hydroxy-3-methoxyphenyl)-2,3-dihydro-1-benzofuran-3-yl]methoxy]-6-(hydroxymethyl)oxane-3,4,5-triol (PubChem CID 57382619) has the molecular formula C29H38O11 and a molecular weight of 562.61 g/mol. Its IUPAC name is (2R,3R,4S,5S,6R)-2-[[5-[(E)-3-butoxyprop-1-enyl]-7-hydroxy-2-(4-hydroxy-3-methoxyphenyl)-2,3-dihydro-1-benzofuran-3-yl]methoxy]-6-(hydroxymethyl)oxane-3,4,5-triol.

Molecular Properties

• Compound Name: (2R,3R,4S,5S,6R)-2-[[5-[(E)-3-butoxyprop-1-enyl]-7-hydroxy-2-(4-hydroxy-3-methoxyphenyl)-2,3-dihydro-1-benzofuran-3-yl]methoxy]-6-(hydroxymethyl)oxane-3,4,5-triol
• PubChem CID: 57382619
• Molecular Formula: C29H38O11
• Molecular Weight: 562.61 g/mol
• Exact Mass: 562.24
• IUPAC Name: (2R,3R,4S,5S,6R)-2-[[5-[(E)-3-butoxyprop-1-enyl]-7-hydroxy-2-(4-hydroxy-3-methoxyphenyl)-2,3-dihydro-1-benzofuran-3-yl]methoxy]-6-(hydroxymethyl)oxane-3,4,5-triol
• SMILES: CCCCOC/C=C/c1cc(O)c2c(c1)C(CO[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)C(c1ccc(O)c(OC)c1)O2
• InChI: InChI=1S/C29H38O11/c1-3-4-9-37-10-5-6-16-11-18-19(15-38-29-26(35)25(34)24(33)23(14-30)39-29)27(40-28(18)21(32)12-16)17-7-8-20(31)22(13-17)36-2/h5-8,11-13,19,23-27,29-35H,3-4,9-10,14-15H2,1-2H3/b6-5+/t19?,23-,24-,25+,26-,27?,29-/m1/s1
• InChIKey: QJHORNPMBBCWTM-DKUZBVCFSA-N
• XLogP: 1.97
• TPSA: 167.53 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 11
• Rotatable Bonds: 12
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	562.61
LogP ≤ 5	1.97
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2R,3R,4S,5S,6R)-2-[[5-[(E)-3-butoxyprop-1-enyl]-7-hydroxy-2-(4-hydroxy-3-methoxyphenyl)-2,3-dihydro-1-benzofuran-3-yl]methoxy]-6-(hydroxymethyl)oxane-3,4,5-triol?

The IUPAC name of (2R,3R,4S,5S,6R)-2-[[5-[(E)-3-butoxyprop-1-enyl]-7-hydroxy-2-(4-hydroxy-3-methoxyphenyl)-2,3-dihydro-1-benzofuran-3-yl]methoxy]-6-(hydroxymethyl)oxane-3,4,5-triol (CID 57382619) is (2R,3R,4S,5S,6R)-2-[[5-[(E)-3-butoxyprop-1-enyl]-7-hydroxy-2-(4-hydroxy-3-methoxyphenyl)-2,3-dihydro-1-benzofuran-3-yl]methoxy]-6-(hydroxymethyl)oxane-3,4,5-triol.

What is the SMILES notation for (2R,3R,4S,5S,6R)-2-[[5-[(E)-3-butoxyprop-1-enyl]-7-hydroxy-2-(4-hydroxy-3-methoxyphenyl)-2,3-dihydro-1-benzofuran-3-yl]methoxy]-6-(hydroxymethyl)oxane-3,4,5-triol?

The canonical SMILES for (2R,3R,4S,5S,6R)-2-[[5-[(E)-3-butoxyprop-1-enyl]-7-hydroxy-2-(4-hydroxy-3-methoxyphenyl)-2,3-dihydro-1-benzofuran-3-yl]methoxy]-6-(hydroxymethyl)oxane-3,4,5-triol is CCCCOC/C=C/c1cc(O)c2c(c1)C(CO[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)C(c1ccc(O)c(OC)c1)O2.

What is the InChIKey of (2R,3R,4S,5S,6R)-2-[[5-[(E)-3-butoxyprop-1-enyl]-7-hydroxy-2-(4-hydroxy-3-methoxyphenyl)-2,3-dihydro-1-benzofuran-3-yl]methoxy]-6-(hydroxymethyl)oxane-3,4,5-triol?

The InChIKey is QJHORNPMBBCWTM-DKUZBVCFSA-N. The full InChI is InChI=1S/C29H38O11/c1-3-4-9-37-10-5-6-16-11-18-19(15-38-29-26(35)25(34)24(33)23(14-30)39-29)27(40-28(18)21(32)12-16)17-7-8-20(31)22(13-17)36-2/h5-8,11-13,19,23-27,29-35H,3-4,9-10,14-15H2,1-2H3/b6-5+/t19?,23-,24-,25+,26-,27?,29-/m1/s1.

What are the key properties of (2R,3R,4S,5S,6R)-2-[[5-[(E)-3-butoxyprop-1-enyl]-7-hydroxy-2-(4-hydroxy-3-methoxyphenyl)-2,3-dihydro-1-benzofuran-3-yl]methoxy]-6-(hydroxymethyl)oxane-3,4,5-triol?

(2R,3R,4S,5S,6R)-2-[[5-[(E)-3-butoxyprop-1-enyl]-7-hydroxy-2-(4-hydroxy-3-methoxyphenyl)-2,3-dihydro-1-benzofuran-3-yl]methoxy]-6-(hydroxymethyl)oxane-3,4,5-triol has a molecular weight of 562.61 g/mol, XLogP of 1.97, 12 rotatable bonds, 6 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for (2R,3R,4S,5S,6R)-2-[[5-[(E)-3-butoxyprop-1-enyl]-7-hydroxy-2-(4-hydroxy-3-methoxyphenyl)-2,3-dihydro-1-benzofuran-3-yl]methoxy]-6-(hydroxymethyl)oxane-3,4,5-triol is sourced from PubChem (CID 57382619), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).