(3R,6S)-2-methyl-6-methyliodanuidyloxane-3,5-diol

C7H14IO3- — CID 163453977

IUPAC(3R,6S)-2-methyl-6-methyliodanuidyloxane-3,5-diol
SMILESC[I-][C@@H]1OC(C)[C@H](O)CC1O
InChIInChI=1S/C7H14IO3/c1-4-5(9)3-6(10)7(8-2)11-4/h4-7,9-10H,3H2,1-2H3/q-1/t4?,5-,6?,7-/m1/s1
InChIKeyWBCYPPGGAUPIJX-DHJFATIGSA-N
MW273.09 g/mol
LogP-3.44
Rot. Bonds1

About (3R,6S)-2-methyl-6-methyliodanuidyloxane-3,5-diol

(3R,6S)-2-methyl-6-methyliodanuidyloxane-3,5-diol (PubChem CID 163453977) has the molecular formula C7H14IO3- and a molecular weight of 273.09 g/mol. Its IUPAC name is (3R,6S)-2-methyl-6-methyliodanuidyloxane-3,5-diol.

Molecular Properties

Compound Name(3R,6S)-2-methyl-6-methyliodanuidyloxane-3,5-diol
PubChem CID163453977
Molecular FormulaC7H14IO3-
Molecular Weight273.09 g/mol
Exact Mass273.00
IUPAC Name(3R,6S)-2-methyl-6-methyliodanuidyloxane-3,5-diol
SMILESC[I-][C@@H]1OC(C)[C@H](O)CC1O
InChIInChI=1S/C7H14IO3/c1-4-5(9)3-6(10)7(8-2)11-4/h4-7,9-10H,3H2,1-2H3/q-1/t4?,5-,6?,7-/m1/s1
InChIKeyWBCYPPGGAUPIJX-DHJFATIGSA-N
XLogP-3.44
TPSA49.69 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.09
LogP ≤ 5-3.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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 (3R,6S)-2-methyl-6-methyliodanuidyloxane-3,5-diol?
The IUPAC name of (3R,6S)-2-methyl-6-methyliodanuidyloxane-3,5-diol (CID 163453977) is (3R,6S)-2-methyl-6-methyliodanuidyloxane-3,5-diol.
What is the SMILES notation for (3R,6S)-2-methyl-6-methyliodanuidyloxane-3,5-diol?
The canonical SMILES for (3R,6S)-2-methyl-6-methyliodanuidyloxane-3,5-diol is C[I-][C@@H]1OC(C)[C@H](O)CC1O.
What is the InChIKey of (3R,6S)-2-methyl-6-methyliodanuidyloxane-3,5-diol?
The InChIKey is WBCYPPGGAUPIJX-DHJFATIGSA-N. The full InChI is InChI=1S/C7H14IO3/c1-4-5(9)3-6(10)7(8-2)11-4/h4-7,9-10H,3H2,1-2H3/q-1/t4?,5-,6?,7-/m1/s1.
What are the key properties of (3R,6S)-2-methyl-6-methyliodanuidyloxane-3,5-diol?
(3R,6S)-2-methyl-6-methyliodanuidyloxane-3,5-diol has a molecular weight of 273.09 g/mol, XLogP of -3.44, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,6S)-2-methyl-6-methyliodanuidyloxane-3,5-diol is sourced from PubChem (CID 163453977), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).