(4R)-2-ethyl-6-[1-[7-(hydroxymethyl)-5-(2-methylpropyl)-6-[(E)-3-phenylprop-2-enoxy]-1-benzofuran-3-yl]butyl]-1-oxaspiro[2.5]octane-4,8-diol

C35H46O6 — CID 89112190

IUPAC(4R)-2-ethyl-6-[1-[7-(hydroxymethyl)-5-(2-methylpropyl)-6-[(E)-3-phenylprop-2-enoxy]-1-benzofuran-3-yl]butyl]-1-oxaspiro[2.5]octane-4,8-diol
SMILESCCCC(c1coc2c(CO)c(OC/C=C/c3ccccc3)c(CC(C)C)cc12)C1CC(O)C2(OC2CC)[C@H](O)C1
InChIInChI=1S/C35H46O6/c1-5-11-26(24-18-30(37)35(31(38)19-24)32(6-2)41-35)29-21-40-34-27(29)17-25(16-22(3)4)33(28(34)20-36)39-15-10-14-23-12-8-7-9-13-23/h7-10,12-14,17,21-22,24,26,30-32,36-38H,5-6,11,15-16,18-20H2,1-4H3/b14-10+/t24?,26?,30-,31?,32?,35?/m1/s1
InChIKeyMOINFVIGRKWNKW-KOXHNOCESA-N
MW562.75 g/mol
LogP6.78
Rot. Bonds12

About (4R)-2-ethyl-6-[1-[7-(hydroxymethyl)-5-(2-methylpropyl)-6-[(E)-3-phenylprop-2-enoxy]-1-benzofuran-3-yl]butyl]-1-oxaspiro[2.5]octane-4,8-diol

(4R)-2-ethyl-6-[1-[7-(hydroxymethyl)-5-(2-methylpropyl)-6-[(E)-3-phenylprop-2-enoxy]-1-benzofuran-3-yl]butyl]-1-oxaspiro[2.5]octane-4,8-diol (PubChem CID 89112190) has the molecular formula C35H46O6 and a molecular weight of 562.75 g/mol. Its IUPAC name is (4R)-2-ethyl-6-[1-[7-(hydroxymethyl)-5-(2-methylpropyl)-6-[(E)-3-phenylprop-2-enoxy]-1-benzofuran-3-yl]butyl]-1-oxaspiro[2.5]octane-4,8-diol.

Molecular Properties

Compound Name(4R)-2-ethyl-6-[1-[7-(hydroxymethyl)-5-(2-methylpropyl)-6-[(E)-3-phenylprop-2-enoxy]-1-benzofuran-3-yl]butyl]-1-oxaspiro[2.5]octane-4,8-diol
PubChem CID89112190
Molecular FormulaC35H46O6
Molecular Weight562.75 g/mol
Exact Mass562.33
IUPAC Name(4R)-2-ethyl-6-[1-[7-(hydroxymethyl)-5-(2-methylpropyl)-6-[(E)-3-phenylprop-2-enoxy]-1-benzofuran-3-yl]butyl]-1-oxaspiro[2.5]octane-4,8-diol
SMILESCCCC(c1coc2c(CO)c(OC/C=C/c3ccccc3)c(CC(C)C)cc12)C1CC(O)C2(OC2CC)[C@H](O)C1
InChIInChI=1S/C35H46O6/c1-5-11-26(24-18-30(37)35(31(38)19-24)32(6-2)41-35)29-21-40-34-27(29)17-25(16-22(3)4)33(28(34)20-36)39-15-10-14-23-12-8-7-9-13-23/h7-10,12-14,17,21-22,24,26,30-32,36-38H,5-6,11,15-16,18-20H2,1-4H3/b14-10+/t24?,26?,30-,31?,32?,35?/m1/s1
InChIKeyMOINFVIGRKWNKW-KOXHNOCESA-N
XLogP6.78
TPSA95.59 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500562.75
LogP ≤ 56.78
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (4R)-2-ethyl-6-[1-[7-(hydroxymethyl)-5-(2-methylpropyl)-6-[(E)-3-phenylprop-2-enoxy]-1-benzofuran-3-yl]butyl]-1-oxaspiro[2.5]octane-4,8-diol?
The IUPAC name of (4R)-2-ethyl-6-[1-[7-(hydroxymethyl)-5-(2-methylpropyl)-6-[(E)-3-phenylprop-2-enoxy]-1-benzofuran-3-yl]butyl]-1-oxaspiro[2.5]octane-4,8-diol (CID 89112190) is (4R)-2-ethyl-6-[1-[7-(hydroxymethyl)-5-(2-methylpropyl)-6-[(E)-3-phenylprop-2-enoxy]-1-benzofuran-3-yl]butyl]-1-oxaspiro[2.5]octane-4,8-diol.
What is the SMILES notation for (4R)-2-ethyl-6-[1-[7-(hydroxymethyl)-5-(2-methylpropyl)-6-[(E)-3-phenylprop-2-enoxy]-1-benzofuran-3-yl]butyl]-1-oxaspiro[2.5]octane-4,8-diol?
The canonical SMILES for (4R)-2-ethyl-6-[1-[7-(hydroxymethyl)-5-(2-methylpropyl)-6-[(E)-3-phenylprop-2-enoxy]-1-benzofuran-3-yl]butyl]-1-oxaspiro[2.5]octane-4,8-diol is CCCC(c1coc2c(CO)c(OC/C=C/c3ccccc3)c(CC(C)C)cc12)C1CC(O)C2(OC2CC)[C@H](O)C1.
What is the InChIKey of (4R)-2-ethyl-6-[1-[7-(hydroxymethyl)-5-(2-methylpropyl)-6-[(E)-3-phenylprop-2-enoxy]-1-benzofuran-3-yl]butyl]-1-oxaspiro[2.5]octane-4,8-diol?
The InChIKey is MOINFVIGRKWNKW-KOXHNOCESA-N. The full InChI is InChI=1S/C35H46O6/c1-5-11-26(24-18-30(37)35(31(38)19-24)32(6-2)41-35)29-21-40-34-27(29)17-25(16-22(3)4)33(28(34)20-36)39-15-10-14-23-12-8-7-9-13-23/h7-10,12-14,17,21-22,24,26,30-32,36-38H,5-6,11,15-16,18-20H2,1-4H3/b14-10+/t24?,26?,30-,31?,32?,35?/m1/s1.
What are the key properties of (4R)-2-ethyl-6-[1-[7-(hydroxymethyl)-5-(2-methylpropyl)-6-[(E)-3-phenylprop-2-enoxy]-1-benzofuran-3-yl]butyl]-1-oxaspiro[2.5]octane-4,8-diol?
(4R)-2-ethyl-6-[1-[7-(hydroxymethyl)-5-(2-methylpropyl)-6-[(E)-3-phenylprop-2-enoxy]-1-benzofuran-3-yl]butyl]-1-oxaspiro[2.5]octane-4,8-diol has a molecular weight of 562.75 g/mol, XLogP of 6.78, 12 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4R)-2-ethyl-6-[1-[7-(hydroxymethyl)-5-(2-methylpropyl)-6-[(E)-3-phenylprop-2-enoxy]-1-benzofuran-3-yl]butyl]-1-oxaspiro[2.5]octane-4,8-diol is sourced from PubChem (CID 89112190), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).