(2S,3S,4S,5S,6S)-6-(iodomethyl)-2-[(2R,3S,4S,5S,6S)-2,3,4,5-tetrahydroxy-6-(iodomethyl)oxan-2-yl]oxane-2,3,4,5-tetrol

C12H20I2O10 — CID 123333010

IUPAC(2S,3S,4S,5S,6S)-6-(iodomethyl)-2-[(2R,3S,4S,5S,6S)-2,3,4,5-tetrahydroxy-6-(iodomethyl)oxan-2-yl]oxane-2,3,4,5-tetrol
SMILESO[C@H]1[C@H](O)[C@H](O)[C@@](O)([C@]2(O)O[C@H](CI)[C@@H](O)[C@H](O)[C@@H]2O)O[C@@H]1CI
InChIInChI=1S/C12H20I2O10/c13-1-3-5(15)7(17)9(19)11(21,23-3)12(22)10(20)8(18)6(16)4(2-14)24-12/h3-10,15-22H,1-2H2/t3-,4-,5-,6-,7+,8+,9+,10+,11-,12+/m1/s1
InChIKeyFUGJBSGASSBEGP-CMQCSPFPSA-N
MW578.09 g/mol
LogP-3.80
Rot. Bonds3

About (2S,3S,4S,5S,6S)-6-(iodomethyl)-2-[(2R,3S,4S,5S,6S)-2,3,4,5-tetrahydroxy-6-(iodomethyl)oxan-2-yl]oxane-2,3,4,5-tetrol

(2S,3S,4S,5S,6S)-6-(iodomethyl)-2-[(2R,3S,4S,5S,6S)-2,3,4,5-tetrahydroxy-6-(iodomethyl)oxan-2-yl]oxane-2,3,4,5-tetrol (PubChem CID 123333010) has the molecular formula C12H20I2O10 and a molecular weight of 578.09 g/mol. Its IUPAC name is (2S,3S,4S,5S,6S)-6-(iodomethyl)-2-[(2R,3S,4S,5S,6S)-2,3,4,5-tetrahydroxy-6-(iodomethyl)oxan-2-yl]oxane-2,3,4,5-tetrol.

Molecular Properties

Compound Name(2S,3S,4S,5S,6S)-6-(iodomethyl)-2-[(2R,3S,4S,5S,6S)-2,3,4,5-tetrahydroxy-6-(iodomethyl)oxan-2-yl]oxane-2,3,4,5-tetrol
PubChem CID123333010
Molecular FormulaC12H20I2O10
Molecular Weight578.09 g/mol
Exact Mass577.91
IUPAC Name(2S,3S,4S,5S,6S)-6-(iodomethyl)-2-[(2R,3S,4S,5S,6S)-2,3,4,5-tetrahydroxy-6-(iodomethyl)oxan-2-yl]oxane-2,3,4,5-tetrol
SMILESO[C@H]1[C@H](O)[C@H](O)[C@@](O)([C@]2(O)O[C@H](CI)[C@@H](O)[C@H](O)[C@@H]2O)O[C@@H]1CI
InChIInChI=1S/C12H20I2O10/c13-1-3-5(15)7(17)9(19)11(21,23-3)12(22)10(20)8(18)6(16)4(2-14)24-12/h3-10,15-22H,1-2H2/t3-,4-,5-,6-,7+,8+,9+,10+,11-,12+/m1/s1
InChIKeyFUGJBSGASSBEGP-CMQCSPFPSA-N
XLogP-3.80
TPSA180.30 Ų
H-Bond Donors8
H-Bond Acceptors10
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500578.09
LogP ≤ 5-3.80
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2S,3S,4S,5S,6S)-6-(iodomethyl)-2-[(2R,3S,4S,5S,6S)-2,3,4,5-tetrahydroxy-6-(iodomethyl)oxan-2-yl]oxane-2,3,4,5-tetrol?
The IUPAC name of (2S,3S,4S,5S,6S)-6-(iodomethyl)-2-[(2R,3S,4S,5S,6S)-2,3,4,5-tetrahydroxy-6-(iodomethyl)oxan-2-yl]oxane-2,3,4,5-tetrol (CID 123333010) is (2S,3S,4S,5S,6S)-6-(iodomethyl)-2-[(2R,3S,4S,5S,6S)-2,3,4,5-tetrahydroxy-6-(iodomethyl)oxan-2-yl]oxane-2,3,4,5-tetrol.
What is the SMILES notation for (2S,3S,4S,5S,6S)-6-(iodomethyl)-2-[(2R,3S,4S,5S,6S)-2,3,4,5-tetrahydroxy-6-(iodomethyl)oxan-2-yl]oxane-2,3,4,5-tetrol?
The canonical SMILES for (2S,3S,4S,5S,6S)-6-(iodomethyl)-2-[(2R,3S,4S,5S,6S)-2,3,4,5-tetrahydroxy-6-(iodomethyl)oxan-2-yl]oxane-2,3,4,5-tetrol is O[C@H]1[C@H](O)[C@H](O)[C@@](O)([C@]2(O)O[C@H](CI)[C@@H](O)[C@H](O)[C@@H]2O)O[C@@H]1CI.
What is the InChIKey of (2S,3S,4S,5S,6S)-6-(iodomethyl)-2-[(2R,3S,4S,5S,6S)-2,3,4,5-tetrahydroxy-6-(iodomethyl)oxan-2-yl]oxane-2,3,4,5-tetrol?
The InChIKey is FUGJBSGASSBEGP-CMQCSPFPSA-N. The full InChI is InChI=1S/C12H20I2O10/c13-1-3-5(15)7(17)9(19)11(21,23-3)12(22)10(20)8(18)6(16)4(2-14)24-12/h3-10,15-22H,1-2H2/t3-,4-,5-,6-,7+,8+,9+,10+,11-,12+/m1/s1.
What are the key properties of (2S,3S,4S,5S,6S)-6-(iodomethyl)-2-[(2R,3S,4S,5S,6S)-2,3,4,5-tetrahydroxy-6-(iodomethyl)oxan-2-yl]oxane-2,3,4,5-tetrol?
(2S,3S,4S,5S,6S)-6-(iodomethyl)-2-[(2R,3S,4S,5S,6S)-2,3,4,5-tetrahydroxy-6-(iodomethyl)oxan-2-yl]oxane-2,3,4,5-tetrol has a molecular weight of 578.09 g/mol, XLogP of -3.80, 3 rotatable bonds, 8 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S,4S,5S,6S)-6-(iodomethyl)-2-[(2R,3S,4S,5S,6S)-2,3,4,5-tetrahydroxy-6-(iodomethyl)oxan-2-yl]oxane-2,3,4,5-tetrol is sourced from PubChem (CID 123333010), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).