(2S,3S,4R,6R)-4-butoxy-6-(hydroxymethyl)-5-iodo-2-methyloxan-3-ol

C11H21IO4 — CID 89130516

IUPAC(2S,3S,4R,6R)-4-butoxy-6-(hydroxymethyl)-5-iodo-2-methyloxan-3-ol
SMILESCCCCO[C@H]1C(I)[C@@H](CO)O[C@@H](C)[C@@H]1O
InChIInChI=1S/C11H21IO4/c1-3-4-5-15-11-9(12)8(6-13)16-7(2)10(11)14/h7-11,13-14H,3-6H2,1-2H3/t7-,8+,9?,10-,11-/m0/s1
InChIKeyCTZAYIJITHZFPW-GDPLYGHDSA-N
MW344.19 g/mol
LogP1.12
Rot. Bonds5

About (2S,3S,4R,6R)-4-butoxy-6-(hydroxymethyl)-5-iodo-2-methyloxan-3-ol

(2S,3S,4R,6R)-4-butoxy-6-(hydroxymethyl)-5-iodo-2-methyloxan-3-ol (PubChem CID 89130516) has the molecular formula C11H21IO4 and a molecular weight of 344.19 g/mol. Its IUPAC name is (2S,3S,4R,6R)-4-butoxy-6-(hydroxymethyl)-5-iodo-2-methyloxan-3-ol.

Molecular Properties

Compound Name(2S,3S,4R,6R)-4-butoxy-6-(hydroxymethyl)-5-iodo-2-methyloxan-3-ol
PubChem CID89130516
Molecular FormulaC11H21IO4
Molecular Weight344.19 g/mol
Exact Mass344.05
IUPAC Name(2S,3S,4R,6R)-4-butoxy-6-(hydroxymethyl)-5-iodo-2-methyloxan-3-ol
SMILESCCCCO[C@H]1C(I)[C@@H](CO)O[C@@H](C)[C@@H]1O
InChIInChI=1S/C11H21IO4/c1-3-4-5-15-11-9(12)8(6-13)16-7(2)10(11)14/h7-11,13-14H,3-6H2,1-2H3/t7-,8+,9?,10-,11-/m0/s1
InChIKeyCTZAYIJITHZFPW-GDPLYGHDSA-N
XLogP1.12
TPSA58.92 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.19
LogP ≤ 51.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (2S,3S,4R,6R)-4-butoxy-6-(hydroxymethyl)-5-iodo-2-methyloxan-3-ol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(2S,3S,4S,5S,6S)-3-butoxy-6-(hydroxymethyl)oxane-2,4,5-triol
CID 146216378
(2R,3R,4R,5S,6R)-6-(hydroxymethyl)-2-methyl-5-propoxyoxane-3,4-diol
CID 139318361
(3R,4R,5R)-3-butoxy-5-(hydroxymethyl)oxolane-2,4-diol
CID 70357171
(2S,5S)-3,4,5-tributoxy-6-(hydroxymethyl)oxan-2-ol
CID 70806740
(2R,3R,4S,5S)-4,5-dibutoxy-2-(hydroxymethyl)oxolan-3-ol
CID 71286385
[(3S,4R,6S)-5-azido-3,4-dibutoxy-6-methyloxan-2-yl]methanol
CID 167593048
(3R,4S,5R,6R)-6-(hydroxymethyl)-3,4,5-tripentoxyoxan-2-ol
CID 173460105
(2R,4S,5R)-2-butoxy-6-(hydroxymethyl)oxane-3,4,5-triol;(2S,4S,5S)-2-butoxy-6-(hydroxymethyl)oxane-3,4,5-triol;(2R,3S,5S)-2-butoxy-6-methyloxane-3,4,5-triol;bis((2R,4R,5S)-2-methyl-6-(sulfanylmethyl)oxane-3,4,5-triol)
CID 158623366
2-[[4-[4-[3,5-dihydroxy-6-(hydroxymethyl)-4-pentoxyoxan-2-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,5-dihydroxy-6-methyloxan-2-yl]methoxy]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 123697439
(2S,3R,4R,5R,6R)-2-butoxy-6-(hydroxymethyl)oxane-3,4,5-triol
CID 14393381
(3R,4S,5R,6R)-6-(hydroxymethyl)-4-undecoxyoxane-2,3,5-triol
CID 13365350
[(3S,4R,5R,6R)-2-acetyloxy-4-butoxy-5-hydroxy-6-(hydroxymethyl)oxan-3-yl] acetate
CID 118900715

Frequently Asked Questions

What is the IUPAC name of (2S,3S,4R,6R)-4-butoxy-6-(hydroxymethyl)-5-iodo-2-methyloxan-3-ol?
The IUPAC name of (2S,3S,4R,6R)-4-butoxy-6-(hydroxymethyl)-5-iodo-2-methyloxan-3-ol (CID 89130516) is (2S,3S,4R,6R)-4-butoxy-6-(hydroxymethyl)-5-iodo-2-methyloxan-3-ol.
What is the SMILES notation for (2S,3S,4R,6R)-4-butoxy-6-(hydroxymethyl)-5-iodo-2-methyloxan-3-ol?
The canonical SMILES for (2S,3S,4R,6R)-4-butoxy-6-(hydroxymethyl)-5-iodo-2-methyloxan-3-ol is CCCCO[C@H]1C(I)[C@@H](CO)O[C@@H](C)[C@@H]1O.
What is the InChIKey of (2S,3S,4R,6R)-4-butoxy-6-(hydroxymethyl)-5-iodo-2-methyloxan-3-ol?
The InChIKey is CTZAYIJITHZFPW-GDPLYGHDSA-N. The full InChI is InChI=1S/C11H21IO4/c1-3-4-5-15-11-9(12)8(6-13)16-7(2)10(11)14/h7-11,13-14H,3-6H2,1-2H3/t7-,8+,9?,10-,11-/m0/s1.
What are the key properties of (2S,3S,4R,6R)-4-butoxy-6-(hydroxymethyl)-5-iodo-2-methyloxan-3-ol?
(2S,3S,4R,6R)-4-butoxy-6-(hydroxymethyl)-5-iodo-2-methyloxan-3-ol has a molecular weight of 344.19 g/mol, XLogP of 1.12, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S,4R,6R)-4-butoxy-6-(hydroxymethyl)-5-iodo-2-methyloxan-3-ol is sourced from PubChem (CID 89130516), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).