(2S,3R,4S,5R,6R)-2-(6'-hydroxy-5',7'-diiodospiro[1H-2-benzofuran-3,9'-xanthene]-3'-yl)oxy-6-(hydroxymethyl)oxane-3,4,5-triol

C26H22I2O9 — CID 102518330

IUPAC(2S,3R,4S,5R,6R)-2-(6'-hydroxy-5',7'-diiodospiro[1H-2-benzofuran-3,9'-xanthene]-3'-yl)oxy-6-(hydroxymethyl)oxane-3,4,5-triol
SMILESOC[C@H]1O[C@@H](Oc2ccc3c(c2)Oc2c(cc(I)c(O)c2I)C32OCc3ccccc32)[C@H](O)[C@@H](O)[C@H]1O
InChIInChI=1S/C26H22I2O9/c27-16-8-15-24(19(28)20(16)30)36-17-7-12(35-25-23(33)22(32)21(31)18(9-29)37-25)5-6-14(17)26(15)13-4-2-1-3-11(13)10-34-26/h1-8,18,21-23,25,29-33H,9-10H2/t18-,21+,22+,23-,25-,26?/m1/s1
InChIKeyRZSFTHHCKLVFCO-NLZCFXJRSA-N
MW732.26 g/mol
LogP2.71
Rot. Bonds3

About (2S,3R,4S,5R,6R)-2-(6'-hydroxy-5',7'-diiodospiro[1H-2-benzofuran-3,9'-xanthene]-3'-yl)oxy-6-(hydroxymethyl)oxane-3,4,5-triol

(2S,3R,4S,5R,6R)-2-(6'-hydroxy-5',7'-diiodospiro[1H-2-benzofuran-3,9'-xanthene]-3'-yl)oxy-6-(hydroxymethyl)oxane-3,4,5-triol (PubChem CID 102518330) has the molecular formula C26H22I2O9 and a molecular weight of 732.26 g/mol. Its IUPAC name is (2S,3R,4S,5R,6R)-2-(6'-hydroxy-5',7'-diiodospiro[1H-2-benzofuran-3,9'-xanthene]-3'-yl)oxy-6-(hydroxymethyl)oxane-3,4,5-triol.

Molecular Properties

Compound Name(2S,3R,4S,5R,6R)-2-(6'-hydroxy-5',7'-diiodospiro[1H-2-benzofuran-3,9'-xanthene]-3'-yl)oxy-6-(hydroxymethyl)oxane-3,4,5-triol
PubChem CID102518330
Molecular FormulaC26H22I2O9
Molecular Weight732.26 g/mol
Exact Mass731.94
IUPAC Name(2S,3R,4S,5R,6R)-2-(6'-hydroxy-5',7'-diiodospiro[1H-2-benzofuran-3,9'-xanthene]-3'-yl)oxy-6-(hydroxymethyl)oxane-3,4,5-triol
SMILESOC[C@H]1O[C@@H](Oc2ccc3c(c2)Oc2c(cc(I)c(O)c2I)C32OCc3ccccc32)[C@H](O)[C@@H](O)[C@H]1O
InChIInChI=1S/C26H22I2O9/c27-16-8-15-24(19(28)20(16)30)36-17-7-12(35-25-23(33)22(32)21(31)18(9-29)37-25)5-6-14(17)26(15)13-4-2-1-3-11(13)10-34-26/h1-8,18,21-23,25,29-33H,9-10H2/t18-,21+,22+,23-,25-,26?/m1/s1
InChIKeyRZSFTHHCKLVFCO-NLZCFXJRSA-N
XLogP2.71
TPSA138.07 Ų
H-Bond Donors5
H-Bond Acceptors9
Rotatable Bonds3
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500732.26
LogP ≤ 52.71
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'iodine', 'substructure': 'N/A'}

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Related Compounds

(2S,4R,5R)-2-[6'-(diethylamino)-4'-(fluoromethyl)spiro[1H-2-benzofuran-3,9'-xanthene]-3'-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol
CID 129011241
3'-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6'-[(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyspiro[2-benzofuran-3,9'-xanthene]-1-one
CID 56846066
(2R,3R,4S,5R,6S)-2-(hydroxymethyl)-6-naphthalen-2-yloxyoxane-3,4,5-triol
CID 2724405
(2S,3S,4R,5S,6S)-2-(hydroxymethyl)-6-naphthalen-2-yloxyoxane-3,4,5-triol
CID 7099542
5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3H-1-benzofuran-2-one
CID 56681180
(2R,3R,4S,5R)-2-(hydroxymethyl)-6-(4-iodophenoxy)oxane-3,4,5-triol
CID 54360485
(3Z,5S)-5-hydroxy-4-(4-hydroxyphenyl)-9-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-5,6-dihydro-1-benzoxocin-2-one
CID 6442480
(4R,6S)-2-(hydroxymethyl)-6-phenoxyoxane-3,4,5-triol
CID 51340684
2-(hydroxymethyl)-6-[4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenoxy]oxane-3,4,5-triol;methane
CID 159395031
(2R,3R,4R,5R,6S)-2-(3,4-dimethylphenoxy)-6-(hydroxymethyl)oxane-3,4,5-triol
CID 1379856
(2S,3R,4R,5S,6S)-2-(3,4-dimethylphenoxy)-6-(hydroxymethyl)oxane-3,4,5-triol
CID 7071601
2-(3,4-dimethylphenoxy)-6-(hydroxymethyl)oxane-3,4,5-triol
CID 2844791

Frequently Asked Questions

What is the IUPAC name of (2S,3R,4S,5R,6R)-2-(6'-hydroxy-5',7'-diiodospiro[1H-2-benzofuran-3,9'-xanthene]-3'-yl)oxy-6-(hydroxymethyl)oxane-3,4,5-triol?
The IUPAC name of (2S,3R,4S,5R,6R)-2-(6'-hydroxy-5',7'-diiodospiro[1H-2-benzofuran-3,9'-xanthene]-3'-yl)oxy-6-(hydroxymethyl)oxane-3,4,5-triol (CID 102518330) is (2S,3R,4S,5R,6R)-2-(6'-hydroxy-5',7'-diiodospiro[1H-2-benzofuran-3,9'-xanthene]-3'-yl)oxy-6-(hydroxymethyl)oxane-3,4,5-triol.
What is the SMILES notation for (2S,3R,4S,5R,6R)-2-(6'-hydroxy-5',7'-diiodospiro[1H-2-benzofuran-3,9'-xanthene]-3'-yl)oxy-6-(hydroxymethyl)oxane-3,4,5-triol?
The canonical SMILES for (2S,3R,4S,5R,6R)-2-(6'-hydroxy-5',7'-diiodospiro[1H-2-benzofuran-3,9'-xanthene]-3'-yl)oxy-6-(hydroxymethyl)oxane-3,4,5-triol is OC[C@H]1O[C@@H](Oc2ccc3c(c2)Oc2c(cc(I)c(O)c2I)C32OCc3ccccc32)[C@H](O)[C@@H](O)[C@H]1O.
What is the InChIKey of (2S,3R,4S,5R,6R)-2-(6'-hydroxy-5',7'-diiodospiro[1H-2-benzofuran-3,9'-xanthene]-3'-yl)oxy-6-(hydroxymethyl)oxane-3,4,5-triol?
The InChIKey is RZSFTHHCKLVFCO-NLZCFXJRSA-N. The full InChI is InChI=1S/C26H22I2O9/c27-16-8-15-24(19(28)20(16)30)36-17-7-12(35-25-23(33)22(32)21(31)18(9-29)37-25)5-6-14(17)26(15)13-4-2-1-3-11(13)10-34-26/h1-8,18,21-23,25,29-33H,9-10H2/t18-,21+,22+,23-,25-,26?/m1/s1.
What are the key properties of (2S,3R,4S,5R,6R)-2-(6'-hydroxy-5',7'-diiodospiro[1H-2-benzofuran-3,9'-xanthene]-3'-yl)oxy-6-(hydroxymethyl)oxane-3,4,5-triol?
(2S,3R,4S,5R,6R)-2-(6'-hydroxy-5',7'-diiodospiro[1H-2-benzofuran-3,9'-xanthene]-3'-yl)oxy-6-(hydroxymethyl)oxane-3,4,5-triol has a molecular weight of 732.26 g/mol, XLogP of 2.71, 3 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R,4S,5R,6R)-2-(6'-hydroxy-5',7'-diiodospiro[1H-2-benzofuran-3,9'-xanthene]-3'-yl)oxy-6-(hydroxymethyl)oxane-3,4,5-triol is sourced from PubChem (CID 102518330), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).