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

C14H18O5 — CID 24792161

IUPAC(3S,3'R,4'S,6'R)-6'-(2-hydroxyethyl)spiro[1H-2-benzofuran-3,2'-oxane]-3',4'-diol
SMILESOCC[C@@H]1C[C@H](O)[C@@H](O)[C@@]2(OCc3ccccc32)O1
InChIInChI=1S/C14H18O5/c15-6-5-10-7-12(16)13(17)14(19-10)11-4-2-1-3-9(11)8-18-14/h1-4,10,12-13,15-17H,5-8H2/t10-,12+,13-,14+/m1/s1
InChIKeyRHNIKCDQRDVILP-CABNGKKXSA-N
MW266.29 g/mol
LogP0.26
Rot. Bonds2

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

(3S,3'R,4'S,6'R)-6'-(2-hydroxyethyl)spiro[1H-2-benzofuran-3,2'-oxane]-3',4'-diol (PubChem CID 24792161) has the molecular formula C14H18O5 and a molecular weight of 266.29 g/mol. Its IUPAC name is (3S,3'R,4'S,6'R)-6'-(2-hydroxyethyl)spiro[1H-2-benzofuran-3,2'-oxane]-3',4'-diol.

Molecular Properties

Compound Name(3S,3'R,4'S,6'R)-6'-(2-hydroxyethyl)spiro[1H-2-benzofuran-3,2'-oxane]-3',4'-diol
PubChem CID24792161
Molecular FormulaC14H18O5
Molecular Weight266.29 g/mol
Exact Mass266.12
IUPAC Name(3S,3'R,4'S,6'R)-6'-(2-hydroxyethyl)spiro[1H-2-benzofuran-3,2'-oxane]-3',4'-diol
SMILESOCC[C@@H]1C[C@H](O)[C@@H](O)[C@@]2(OCc3ccccc32)O1
InChIInChI=1S/C14H18O5/c15-6-5-10-7-12(16)13(17)14(19-10)11-4-2-1-3-9(11)8-18-14/h1-4,10,12-13,15-17H,5-8H2/t10-,12+,13-,14+/m1/s1
InChIKeyRHNIKCDQRDVILP-CABNGKKXSA-N
XLogP0.26
TPSA79.15 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.29
LogP ≤ 50.26
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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

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Related Compounds

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Phenylmethyl 6-O-beta-D-glucopyranosyl-beta-D-glucopyranoside
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Benzyl beta-d-glucopyranoside
CID 188977
(2S,3S,4R,5R,6S)-2-[(3R,4R,5R,6S)-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxy-6-(hydroxymethyl)-4-phenylmethoxyoxane-3,5-diol
CID 44559130
D-Ribitol, 1,4-anhydro-1-C-phenyl-, (1S)-
CID 5271317
beta-D-Galactopyranoside, phenylmethyl
CID 11032917
2-(Hydroxymethyl)-6-phenylmethoxyoxane-3,4,5-triol
CID 4984739
Benzylidene glucose
CID 100089
Benzyl Alpha-D-Mannopyranoside
CID 10956572

Frequently Asked Questions

What is the IUPAC name of (3S,3'R,4'S,6'R)-6'-(2-hydroxyethyl)spiro[1H-2-benzofuran-3,2'-oxane]-3',4'-diol?
The IUPAC name of (3S,3'R,4'S,6'R)-6'-(2-hydroxyethyl)spiro[1H-2-benzofuran-3,2'-oxane]-3',4'-diol (CID 24792161) is (3S,3'R,4'S,6'R)-6'-(2-hydroxyethyl)spiro[1H-2-benzofuran-3,2'-oxane]-3',4'-diol.
What is the SMILES notation for (3S,3'R,4'S,6'R)-6'-(2-hydroxyethyl)spiro[1H-2-benzofuran-3,2'-oxane]-3',4'-diol?
The canonical SMILES for (3S,3'R,4'S,6'R)-6'-(2-hydroxyethyl)spiro[1H-2-benzofuran-3,2'-oxane]-3',4'-diol is OCC[C@@H]1C[C@H](O)[C@@H](O)[C@@]2(OCc3ccccc32)O1.
What is the InChIKey of (3S,3'R,4'S,6'R)-6'-(2-hydroxyethyl)spiro[1H-2-benzofuran-3,2'-oxane]-3',4'-diol?
The InChIKey is RHNIKCDQRDVILP-CABNGKKXSA-N. The full InChI is InChI=1S/C14H18O5/c15-6-5-10-7-12(16)13(17)14(19-10)11-4-2-1-3-9(11)8-18-14/h1-4,10,12-13,15-17H,5-8H2/t10-,12+,13-,14+/m1/s1.
What are the key properties of (3S,3'R,4'S,6'R)-6'-(2-hydroxyethyl)spiro[1H-2-benzofuran-3,2'-oxane]-3',4'-diol?
(3S,3'R,4'S,6'R)-6'-(2-hydroxyethyl)spiro[1H-2-benzofuran-3,2'-oxane]-3',4'-diol has a molecular weight of 266.29 g/mol, XLogP of 0.26, 2 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,3'R,4'S,6'R)-6'-(2-hydroxyethyl)spiro[1H-2-benzofuran-3,2'-oxane]-3',4'-diol is sourced from PubChem (CID 24792161), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).