(3S,3'R,4'S)-spiro[1,4-dihydroisochromene-3,6'-oxane]-3',4'-diol;(3R,3'S,4'R,5'R)-spiro[1,4-dihydroisochromene-3,2'-oxane]-3',4',5'-triol

C26H32O9 — CID 157289188

IUPAC(3S,3'R,4'S)-spiro[1,4-dihydroisochromene-3,6'-oxane]-3',4'-diol;(3R,3'S,4'R,5'R)-spiro[1,4-dihydroisochromene-3,2'-oxane]-3',4',5'-triol
SMILESO[C@@H]1CO[C@@]2(Cc3ccccc3CO2)C[C@@H]1O.O[C@@H]1[C@H](O)CO[C@]2(Cc3ccccc3CO2)[C@H]1O
InChIInChI=1S/C13H16O5.C13H16O4/c14-10-7-18-13(12(16)11(10)15)5-8-3-1-2-4-9(8)6-17-13;14-11-6-13(17-8-12(11)15)5-9-3-1-2-4-10(9)7-16-13/h1-4,10-12,14-16H,5-7H2;1-4,11-12,14-15H,5-8H2/t10-,11-,12+,13-;11-,12+,13-/m10/s1
InChIKeyBAPFALLOXWBDAD-JRDTTXLYSA-N
MW488.53 g/mol
LogP0.17
Rot. Bonds

About (3S,3'R,4'S)-spiro[1,4-dihydroisochromene-3,6'-oxane]-3',4'-diol;(3R,3'S,4'R,5'R)-spiro[1,4-dihydroisochromene-3,2'-oxane]-3',4',5'-triol

(3S,3'R,4'S)-spiro[1,4-dihydroisochromene-3,6'-oxane]-3',4'-diol;(3R,3'S,4'R,5'R)-spiro[1,4-dihydroisochromene-3,2'-oxane]-3',4',5'-triol (PubChem CID 157289188) has the molecular formula C26H32O9 and a molecular weight of 488.53 g/mol. Its IUPAC name is (3S,3'R,4'S)-spiro[1,4-dihydroisochromene-3,6'-oxane]-3',4'-diol;(3R,3'S,4'R,5'R)-spiro[1,4-dihydroisochromene-3,2'-oxane]-3',4',5'-triol.

Molecular Properties

Compound Name(3S,3'R,4'S)-spiro[1,4-dihydroisochromene-3,6'-oxane]-3',4'-diol;(3R,3'S,4'R,5'R)-spiro[1,4-dihydroisochromene-3,2'-oxane]-3',4',5'-triol
PubChem CID157289188
Molecular FormulaC26H32O9
Molecular Weight488.53 g/mol
Exact Mass488.20
IUPAC Name(3S,3'R,4'S)-spiro[1,4-dihydroisochromene-3,6'-oxane]-3',4'-diol;(3R,3'S,4'R,5'R)-spiro[1,4-dihydroisochromene-3,2'-oxane]-3',4',5'-triol
SMILESO[C@@H]1CO[C@@]2(Cc3ccccc3CO2)C[C@@H]1O.O[C@@H]1[C@H](O)CO[C@]2(Cc3ccccc3CO2)[C@H]1O
InChIInChI=1S/C13H16O5.C13H16O4/c14-10-7-18-13(12(16)11(10)15)5-8-3-1-2-4-9(8)6-17-13;14-11-6-13(17-8-12(11)15)5-9-3-1-2-4-10(9)7-16-13/h1-4,10-12,14-16H,5-7H2;1-4,11-12,14-15H,5-8H2/t10-,11-,12+,13-;11-,12+,13-/m10/s1
InChIKeyBAPFALLOXWBDAD-JRDTTXLYSA-N
XLogP0.17
TPSA138.07 Ų
H-Bond Donors5
H-Bond Acceptors9
Rotatable Bonds
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500488.53
LogP ≤ 50.17
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 109

Analyze (3S,3'R,4'S)-spiro[1,4-dihydroisochromene-3,6'-oxane]-3',4'-diol;(3R,3'S,4'R,5'R)-spiro[1,4-dihydroisochromene-3,2'-oxane]-3',4',5'-triol with MolForge

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Related Compounds

(2'R,3S,3'S)-2'-(hydroxymethyl)spiro[1,4-dihydroisochromene-3,5'-oxolane]-3'-ol
CID 142437622
2'-(hydroxymethyl)spiro[1,4-dihydroisochromene-3,5'-oxolane]-3'-ol
CID 142437645
CID 142437651
CID 142437651
[(2'S,3S)-spiro[1,4-dihydroisochromene-3,5'-oxolane]-2'-yl]methanol
CID 142437642
5,8,14,16-tetraoxadispiro[5.2.59.26]hexadecane-1,2,3,10,11,12-hexol
CID 72781233
(5R,6R,7S,8R)-3-phenyl-1,10-dioxa-2-azaspiro[4.5]dec-2-ene-6,7,8-triol
CID 102585153
spiro[1,5-dihydro-2,4-benzodioxepine-3,2'-cyclopropane]-1'-carbonitrile
CID 10655689
spiro[1,5-dihydro-2,4-benzodioxepine-3,1'-cyclohexane]
CID 10560784
methyl (3S,4'R)-4'-phenylspiro[1,4-dihydroisochromene-3,2'-3,4-dihydropyran]-6'-carboxylate
CID 134955043
tri(propan-2-yl)-[(2'R,3S,3'S)-2'-[tri(propan-2-yl)silyloxymethyl]spiro[1,4-dihydroisochromene-3,5'-oxolane]-3'-yl]oxysilane
CID 142437628
(3R,4'S,5'R)-4',5'-dihydroxyspiro[1,4-dihydropyrrolo[2,1-c][1,4]oxazine-3,2'-oxane]-6-carbaldehyde
CID 46849638
(1S,2S,3R,5R,8R,12R,13R)-3-(hydroxymethyl)-4,6,9,14-tetraoxadispiro[4.2.58.25]pentadecane-1,2,11,12,13-pentol
CID 135038192

Frequently Asked Questions

What is the IUPAC name of (3S,3'R,4'S)-spiro[1,4-dihydroisochromene-3,6'-oxane]-3',4'-diol;(3R,3'S,4'R,5'R)-spiro[1,4-dihydroisochromene-3,2'-oxane]-3',4',5'-triol?
The IUPAC name of (3S,3'R,4'S)-spiro[1,4-dihydroisochromene-3,6'-oxane]-3',4'-diol;(3R,3'S,4'R,5'R)-spiro[1,4-dihydroisochromene-3,2'-oxane]-3',4',5'-triol (CID 157289188) is (3S,3'R,4'S)-spiro[1,4-dihydroisochromene-3,6'-oxane]-3',4'-diol;(3R,3'S,4'R,5'R)-spiro[1,4-dihydroisochromene-3,2'-oxane]-3',4',5'-triol.
What is the SMILES notation for (3S,3'R,4'S)-spiro[1,4-dihydroisochromene-3,6'-oxane]-3',4'-diol;(3R,3'S,4'R,5'R)-spiro[1,4-dihydroisochromene-3,2'-oxane]-3',4',5'-triol?
The canonical SMILES for (3S,3'R,4'S)-spiro[1,4-dihydroisochromene-3,6'-oxane]-3',4'-diol;(3R,3'S,4'R,5'R)-spiro[1,4-dihydroisochromene-3,2'-oxane]-3',4',5'-triol is O[C@@H]1CO[C@@]2(Cc3ccccc3CO2)C[C@@H]1O.O[C@@H]1[C@H](O)CO[C@]2(Cc3ccccc3CO2)[C@H]1O.
What is the InChIKey of (3S,3'R,4'S)-spiro[1,4-dihydroisochromene-3,6'-oxane]-3',4'-diol;(3R,3'S,4'R,5'R)-spiro[1,4-dihydroisochromene-3,2'-oxane]-3',4',5'-triol?
The InChIKey is BAPFALLOXWBDAD-JRDTTXLYSA-N. The full InChI is InChI=1S/C13H16O5.C13H16O4/c14-10-7-18-13(12(16)11(10)15)5-8-3-1-2-4-9(8)6-17-13;14-11-6-13(17-8-12(11)15)5-9-3-1-2-4-10(9)7-16-13/h1-4,10-12,14-16H,5-7H2;1-4,11-12,14-15H,5-8H2/t10-,11-,12+,13-;11-,12+,13-/m10/s1.
What are the key properties of (3S,3'R,4'S)-spiro[1,4-dihydroisochromene-3,6'-oxane]-3',4'-diol;(3R,3'S,4'R,5'R)-spiro[1,4-dihydroisochromene-3,2'-oxane]-3',4',5'-triol?
(3S,3'R,4'S)-spiro[1,4-dihydroisochromene-3,6'-oxane]-3',4'-diol;(3R,3'S,4'R,5'R)-spiro[1,4-dihydroisochromene-3,2'-oxane]-3',4',5'-triol has a molecular weight of 488.53 g/mol, XLogP of 0.17, 0 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,3'R,4'S)-spiro[1,4-dihydroisochromene-3,6'-oxane]-3',4'-diol;(3R,3'S,4'R,5'R)-spiro[1,4-dihydroisochromene-3,2'-oxane]-3',4',5'-triol is sourced from PubChem (CID 157289188), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).