(1R,2S,3R,4S,5R)-4-iodo-6,8-dioxabicyclo[3.2.1]octane-2,3-diol

C6H9IO4 — CID 126969579

IUPAC(1R,2S,3R,4S,5R)-4-iodo-6,8-dioxabicyclo[3.2.1]octane-2,3-diol
SMILESO[C@@H]1[C@H](O)[C@H]2CO[C@H](O2)[C@H]1I
InChIInChI=1S/C6H9IO4/c7-3-5(9)4(8)2-1-10-6(3)11-2/h2-6,8-9H,1H2/t2-,3+,4-,5+,6-/m1/s1
InChIKeySWUJNWULTXIUBD-FDROIEKHSA-N
MW272.04 g/mol
LogP-0.73
Rot. Bonds

About (1R,2S,3R,4S,5R)-4-iodo-6,8-dioxabicyclo[3.2.1]octane-2,3-diol

(1R,2S,3R,4S,5R)-4-iodo-6,8-dioxabicyclo[3.2.1]octane-2,3-diol (PubChem CID 126969579) has the molecular formula C6H9IO4 and a molecular weight of 272.04 g/mol. Its IUPAC name is (1R,2S,3R,4S,5R)-4-iodo-6,8-dioxabicyclo[3.2.1]octane-2,3-diol.

Molecular Properties

Compound Name(1R,2S,3R,4S,5R)-4-iodo-6,8-dioxabicyclo[3.2.1]octane-2,3-diol
PubChem CID126969579
Molecular FormulaC6H9IO4
Molecular Weight272.04 g/mol
Exact Mass271.95
IUPAC Name(1R,2S,3R,4S,5R)-4-iodo-6,8-dioxabicyclo[3.2.1]octane-2,3-diol
SMILESO[C@@H]1[C@H](O)[C@H]2CO[C@H](O2)[C@H]1I
InChIInChI=1S/C6H9IO4/c7-3-5(9)4(8)2-1-10-6(3)11-2/h2-6,8-9H,1H2/t2-,3+,4-,5+,6-/m1/s1
InChIKeySWUJNWULTXIUBD-FDROIEKHSA-N
XLogP-0.73
TPSA58.92 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.04
LogP ≤ 5-0.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (1R,2S,3R,4S,5R)-4-iodo-6,8-dioxabicyclo[3.2.1]octane-2,3-diol with MolForge

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Related Compounds

(1R,4R,5S,6R,7R,8R,11R,12S,13R,14R,15R,18R,19S,20R,21R,22R,25R,26S,27R,28R,29R,32R,33S,34R,35R,36R,39R,40S,41R,42R)-7,14,21,28,35,42-hexaamino-2,9,16,23,30,37,43,44,45,46,47,48-dodecaoxaheptacyclo[37.3.1.14,8.111,15.118,22.125,29.132,36]octatetracontane-5,6,12,13,19,20,26,27,33,34,40,41-dodecol
CID 46242229
(1R,2S,3R,4S,5R)-4-amino-6,8-dioxabicyclo[3.2.1]octane-2,3-diol
CID 131124130
(1R,2R,4R,5R,6S)-3,8,9-trioxatricyclo[4.2.1.02,4]nonan-5-ol
CID 98289950
(1R,2R,4S,5R,6R)-3,8,9-trioxatricyclo[4.2.1.02,4]nonan-5-ol
CID 13145602
3-amino-6,8-dioxabicyclo[3.2.1]octane-2,4-diol
CID 4867520
(1R,2S,3S,4R,5R)-3-amino-6,8-dioxabicyclo[3.2.1]octane-2,4-diol
CID 67699212
(1R,4R,7S,8R)-2,5-dioxabicyclo[2.2.2]octane-7,8-diol
CID 50930799
N-[(1R,2S,3R,4R,5R)-2,3-dihydroxy-6,8-dioxabicyclo[3.2.1]octan-4-yl]acetamide
CID 14308166
(1R,2R,3S,4S,5R)-2,3-dichloro-6,8-dioxabicyclo[3.2.1]octan-4-ol
CID 130847537
(1S,2S,3R,4S,5R)-2,3-dimethyl-6,8-dioxabicyclo[3.2.1]octan-4-ol
CID 131176478
N-[(1R,2R,3S,4R,5R)-2,4-dihydroxy-6,8-dioxabicyclo[3.2.1]octan-3-yl]acetamide
CID 57197157
(1S,2S,4R,5S,6R)-7,9-dioxa-3-azatricyclo[4.2.1.02,4]nonan-5-ol
CID 55284858

Frequently Asked Questions

What is the IUPAC name of (1R,2S,3R,4S,5R)-4-iodo-6,8-dioxabicyclo[3.2.1]octane-2,3-diol?
The IUPAC name of (1R,2S,3R,4S,5R)-4-iodo-6,8-dioxabicyclo[3.2.1]octane-2,3-diol (CID 126969579) is (1R,2S,3R,4S,5R)-4-iodo-6,8-dioxabicyclo[3.2.1]octane-2,3-diol.
What is the SMILES notation for (1R,2S,3R,4S,5R)-4-iodo-6,8-dioxabicyclo[3.2.1]octane-2,3-diol?
The canonical SMILES for (1R,2S,3R,4S,5R)-4-iodo-6,8-dioxabicyclo[3.2.1]octane-2,3-diol is O[C@@H]1[C@H](O)[C@H]2CO[C@H](O2)[C@H]1I.
What is the InChIKey of (1R,2S,3R,4S,5R)-4-iodo-6,8-dioxabicyclo[3.2.1]octane-2,3-diol?
The InChIKey is SWUJNWULTXIUBD-FDROIEKHSA-N. The full InChI is InChI=1S/C6H9IO4/c7-3-5(9)4(8)2-1-10-6(3)11-2/h2-6,8-9H,1H2/t2-,3+,4-,5+,6-/m1/s1.
What are the key properties of (1R,2S,3R,4S,5R)-4-iodo-6,8-dioxabicyclo[3.2.1]octane-2,3-diol?
(1R,2S,3R,4S,5R)-4-iodo-6,8-dioxabicyclo[3.2.1]octane-2,3-diol has a molecular weight of 272.04 g/mol, XLogP of -0.73, 0 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2S,3R,4S,5R)-4-iodo-6,8-dioxabicyclo[3.2.1]octane-2,3-diol is sourced from PubChem (CID 126969579), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).