(3R,3'R,4'S,6'R)-6'-(2-hydroxyethyl)-5-(hydroxymethyl)spiro[1H-2-benzofuran-3,2'-oxane]-3',4'-diol

C15H20O6 — CID 51358841

IUPAC(3R,3'R,4'S,6'R)-6'-(2-hydroxyethyl)-5-(hydroxymethyl)spiro[1H-2-benzofuran-3,2'-oxane]-3',4'-diol
SMILESOCC[C@@H]1C[C@H](O)[C@@H](O)[C@]2(OCc3ccc(CO)cc32)O1
InChIInChI=1S/C15H20O6/c16-4-3-11-6-13(18)14(19)15(21-11)12-5-9(7-17)1-2-10(12)8-20-15/h1-2,5,11,13-14,16-19H,3-4,6-8H2/t11-,13+,14-,15-/m1/s1
InChIKeyZSTJXJPCRVMAOR-FAAHXZRKSA-N
MW296.32 g/mol
LogP-0.25
Rot. Bonds3

About (3R,3'R,4'S,6'R)-6'-(2-hydroxyethyl)-5-(hydroxymethyl)spiro[1H-2-benzofuran-3,2'-oxane]-3',4'-diol

(3R,3'R,4'S,6'R)-6'-(2-hydroxyethyl)-5-(hydroxymethyl)spiro[1H-2-benzofuran-3,2'-oxane]-3',4'-diol (PubChem CID 51358841) has the molecular formula C15H20O6 and a molecular weight of 296.32 g/mol. Its IUPAC name is (3R,3'R,4'S,6'R)-6'-(2-hydroxyethyl)-5-(hydroxymethyl)spiro[1H-2-benzofuran-3,2'-oxane]-3',4'-diol.

Molecular Properties

Compound Name(3R,3'R,4'S,6'R)-6'-(2-hydroxyethyl)-5-(hydroxymethyl)spiro[1H-2-benzofuran-3,2'-oxane]-3',4'-diol
PubChem CID51358841
Molecular FormulaC15H20O6
Molecular Weight296.32 g/mol
Exact Mass296.13
IUPAC Name(3R,3'R,4'S,6'R)-6'-(2-hydroxyethyl)-5-(hydroxymethyl)spiro[1H-2-benzofuran-3,2'-oxane]-3',4'-diol
SMILESOCC[C@@H]1C[C@H](O)[C@@H](O)[C@]2(OCc3ccc(CO)cc32)O1
InChIInChI=1S/C15H20O6/c16-4-3-11-6-13(18)14(19)15(21-11)12-5-9(7-17)1-2-10(12)8-20-15/h1-2,5,11,13-14,16-19H,3-4,6-8H2/t11-,13+,14-,15-/m1/s1
InChIKeyZSTJXJPCRVMAOR-FAAHXZRKSA-N
XLogP-0.25
TPSA99.38 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.32
LogP ≤ 5-0.25
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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Related Compounds

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Dimethyldibenzylidene sorbitol
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(2R,3S,4R,5R,6S)-2-(hydroxymethyl)-6-[3-(4-methylphenyl)phenyl]oxane-3,4,5-triol
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(2S,3R,4R,5S,6R)-2-(3-(4-ethylbenzyl)-4-methylphenyl)-6-(hydroxymethyl)tetrahydro-2H-pyran-3,4,5-triol
CID 9929398
(3S,3'R,4'S,5'S,6'R)-5-[(4-ethylphenyl)methyl]-6-fluoro-6'-(hydroxymethyl)spiro[1H-2-benzofuran-3,2'-oxane]-3',4',5'-triol
CID 45488087
(3S,3'R,4'S,5'S,6'R)-5-[(4-chlorophenyl)methyl]-6'-(hydroxymethyl)spiro[1H-2-benzofuran-3,2'-oxane]-3',4',5'-triol
CID 57556376
(3S,3'R,4'S,5'S,6'R)-5-[(4-fluorophenyl)methyl]-6'-(hydroxymethyl)spiro[1H-2-benzofuran-3,2'-oxane]-3',4',5'-triol
CID 57556380
(3S,3'R,4'S,5'S,6'R)-6'-(hydroxymethyl)-5-[(4-propan-2-ylphenyl)methyl]spiro[1H-2-benzofuran-3,2'-oxane]-3',4',5'-triol
CID 57556391
(3S,3'R,4'S,5'S,6'R)-6'-(hydroxymethyl)-5-[(4-methylsulfanylphenyl)methyl]spiro[1H-2-benzofuran-3,2'-oxane]-3',4',5'-triol
CID 57556398
(3S,3'R,4'S,5'S,6'R)-6'-(hydroxymethyl)-5-[(4-propylphenyl)methyl]spiro[1H-2-benzofuran-3,2'-oxane]-3',4',5'-triol
CID 57556406
CID 57556409
CID 57556409
(3S,3'R,4'S,5'S,6'R)-5-[(4-ethylphenyl)methyl]-6'-(hydroxymethyl)-6-methylspiro[1H-2-benzofuran-3,2'-oxane]-3',4',5'-triol
CID 57556416

Frequently Asked Questions

What is the IUPAC name of (3R,3'R,4'S,6'R)-6'-(2-hydroxyethyl)-5-(hydroxymethyl)spiro[1H-2-benzofuran-3,2'-oxane]-3',4'-diol?
The IUPAC name of (3R,3'R,4'S,6'R)-6'-(2-hydroxyethyl)-5-(hydroxymethyl)spiro[1H-2-benzofuran-3,2'-oxane]-3',4'-diol (CID 51358841) is (3R,3'R,4'S,6'R)-6'-(2-hydroxyethyl)-5-(hydroxymethyl)spiro[1H-2-benzofuran-3,2'-oxane]-3',4'-diol.
What is the SMILES notation for (3R,3'R,4'S,6'R)-6'-(2-hydroxyethyl)-5-(hydroxymethyl)spiro[1H-2-benzofuran-3,2'-oxane]-3',4'-diol?
The canonical SMILES for (3R,3'R,4'S,6'R)-6'-(2-hydroxyethyl)-5-(hydroxymethyl)spiro[1H-2-benzofuran-3,2'-oxane]-3',4'-diol is OCC[C@@H]1C[C@H](O)[C@@H](O)[C@]2(OCc3ccc(CO)cc32)O1.
What is the InChIKey of (3R,3'R,4'S,6'R)-6'-(2-hydroxyethyl)-5-(hydroxymethyl)spiro[1H-2-benzofuran-3,2'-oxane]-3',4'-diol?
The InChIKey is ZSTJXJPCRVMAOR-FAAHXZRKSA-N. The full InChI is InChI=1S/C15H20O6/c16-4-3-11-6-13(18)14(19)15(21-11)12-5-9(7-17)1-2-10(12)8-20-15/h1-2,5,11,13-14,16-19H,3-4,6-8H2/t11-,13+,14-,15-/m1/s1.
What are the key properties of (3R,3'R,4'S,6'R)-6'-(2-hydroxyethyl)-5-(hydroxymethyl)spiro[1H-2-benzofuran-3,2'-oxane]-3',4'-diol?
(3R,3'R,4'S,6'R)-6'-(2-hydroxyethyl)-5-(hydroxymethyl)spiro[1H-2-benzofuran-3,2'-oxane]-3',4'-diol has a molecular weight of 296.32 g/mol, XLogP of -0.25, 3 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,3'R,4'S,6'R)-6'-(2-hydroxyethyl)-5-(hydroxymethyl)spiro[1H-2-benzofuran-3,2'-oxane]-3',4'-diol is sourced from PubChem (CID 51358841), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).