2-(1-benzofuran-7-yl)-2-benzyl-6-(hydroxymethyl)-3-propyloxane-3,4,5-triol

C24H28O6 — CID 71078426

IUPAC2-(1-benzofuran-7-yl)-2-benzyl-6-(hydroxymethyl)-3-propyloxane-3,4,5-triol
SMILESCCCC1(O)C(O)C(O)C(CO)OC1(Cc1ccccc1)c1cccc2ccoc12
InChIInChI=1S/C24H28O6/c1-2-12-23(28)22(27)20(26)19(15-25)30-24(23,14-16-7-4-3-5-8-16)18-10-6-9-17-11-13-29-21(17)18/h3-11,13,19-20,22,25-28H,2,12,14-15H2,1H3
InChIKeyJIUWPRNSWQKTFF-UHFFFAOYSA-N
MW412.48 g/mol
LogP2.51
Rot. Bonds6

About 2-(1-benzofuran-7-yl)-2-benzyl-6-(hydroxymethyl)-3-propyloxane-3,4,5-triol

2-(1-benzofuran-7-yl)-2-benzyl-6-(hydroxymethyl)-3-propyloxane-3,4,5-triol (PubChem CID 71078426) has the molecular formula C24H28O6 and a molecular weight of 412.48 g/mol. Its IUPAC name is 2-(1-benzofuran-7-yl)-2-benzyl-6-(hydroxymethyl)-3-propyloxane-3,4,5-triol.

Molecular Properties

Compound Name2-(1-benzofuran-7-yl)-2-benzyl-6-(hydroxymethyl)-3-propyloxane-3,4,5-triol
PubChem CID71078426
Molecular FormulaC24H28O6
Molecular Weight412.48 g/mol
Exact Mass412.19
IUPAC Name2-(1-benzofuran-7-yl)-2-benzyl-6-(hydroxymethyl)-3-propyloxane-3,4,5-triol
SMILESCCCC1(O)C(O)C(O)C(CO)OC1(Cc1ccccc1)c1cccc2ccoc12
InChIInChI=1S/C24H28O6/c1-2-12-23(28)22(27)20(26)19(15-25)30-24(23,14-16-7-4-3-5-8-16)18-10-6-9-17-11-13-29-21(17)18/h3-11,13,19-20,22,25-28H,2,12,14-15H2,1H3
InChIKeyJIUWPRNSWQKTFF-UHFFFAOYSA-N
XLogP2.51
TPSA103.29 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.48
LogP ≤ 52.51
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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Related Compounds

(3S,4R,5S)-2-benzyl-5-(hydroxymethyl)oxolane-2,3,4-triol
CID 142629851
2-benzyl-2-(3,4-dihydro-2H-thiochromen-5-yl)-6-(hydroxymethyl)-3-methoxyoxane-3,4,5-triol
CID 71078514
(3R,4S,5S,6R)-4-benzyl-6-(hydroxymethyl)oxane-2,3,4,5-tetrol
CID 163366047
(3R,4S,5S,6R)-6-(hydroxymethyl)-3-naphthalen-1-yloxane-2,3,4,5-tetrol
CID 154944068
(2S,3R,4R,5S,6R)-3-amino-2-benzyl-6-(hydroxymethyl)oxane-2,4,5-triol
CID 140974185
2-[(2R,3R,4S,5S,6R)-3-benzyl-2,3,4,5-tetrahydroxy-6-(hydroxymethyl)oxane-2-carbonyl]cyclohexane-1,3,5-trione
CID 141056943
(5R)-5-(hydroxymethyl)-2-methyl-2-phenyloxolane-3,4-diol
CID 70798995
N-[(3R,4R,5S,6R)-2-benzyl-2,5-dihydroxy-6-(hydroxymethyl)-4-phenylmethoxyoxan-3-yl]butanamide
CID 138685155
(2R,3R,4S,5R)-4,5,6-tribenzyl-6-fluoro-2-(hydroxymethyl)-5-phenylmethoxyoxane-3,4-diol
CID 18667412
(3S,3'R,4'S,5'S,6'R)-6'-(hydroxymethyl)spiro[1H-2-benzofuran-3,2'-oxane]-3',4',5'-triol
CID 15089071
(2S,3R,4S,5R,6R)-6-(hydroxymethyl)-3-phenyloxane-2,3,4,5-tetrol
CID 57135995
(2S,3R,4R,5S,6R)-5-benzyl-6-(hydroxymethyl)oxane-2,3,4,5-tetrol
CID 57206104

Frequently Asked Questions

What is the IUPAC name of 2-(1-benzofuran-7-yl)-2-benzyl-6-(hydroxymethyl)-3-propyloxane-3,4,5-triol?
The IUPAC name of 2-(1-benzofuran-7-yl)-2-benzyl-6-(hydroxymethyl)-3-propyloxane-3,4,5-triol (CID 71078426) is 2-(1-benzofuran-7-yl)-2-benzyl-6-(hydroxymethyl)-3-propyloxane-3,4,5-triol.
What is the SMILES notation for 2-(1-benzofuran-7-yl)-2-benzyl-6-(hydroxymethyl)-3-propyloxane-3,4,5-triol?
The canonical SMILES for 2-(1-benzofuran-7-yl)-2-benzyl-6-(hydroxymethyl)-3-propyloxane-3,4,5-triol is CCCC1(O)C(O)C(O)C(CO)OC1(Cc1ccccc1)c1cccc2ccoc12.
What is the InChIKey of 2-(1-benzofuran-7-yl)-2-benzyl-6-(hydroxymethyl)-3-propyloxane-3,4,5-triol?
The InChIKey is JIUWPRNSWQKTFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28O6/c1-2-12-23(28)22(27)20(26)19(15-25)30-24(23,14-16-7-4-3-5-8-16)18-10-6-9-17-11-13-29-21(17)18/h3-11,13,19-20,22,25-28H,2,12,14-15H2,1H3.
What are the key properties of 2-(1-benzofuran-7-yl)-2-benzyl-6-(hydroxymethyl)-3-propyloxane-3,4,5-triol?
2-(1-benzofuran-7-yl)-2-benzyl-6-(hydroxymethyl)-3-propyloxane-3,4,5-triol has a molecular weight of 412.48 g/mol, XLogP of 2.51, 6 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-benzofuran-7-yl)-2-benzyl-6-(hydroxymethyl)-3-propyloxane-3,4,5-triol is sourced from PubChem (CID 71078426), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).