(3R,4R,5R,6S)-2-[(2S)-but-3-en-2-yl]-6-(iodomethyl)-3,5-dimethyloxan-4-ol

C12H21IO2 — CID 134953297

IUPAC(3R,4R,5R,6S)-2-[(2S)-but-3-en-2-yl]-6-(iodomethyl)-3,5-dimethyloxan-4-ol
SMILESC=C[C@H](C)C1O[C@H](CI)[C@H](C)[C@H](O)[C@H]1C
InChIInChI=1S/C12H21IO2/c1-5-7(2)12-9(4)11(14)8(3)10(6-13)15-12/h5,7-12,14H,1,6H2,2-4H3/t7-,8-,9+,10+,11-,12?/m0/s1
InChIKeyBBVWPSDXYYSZHQ-YCXFUSCHSA-N
MW324.20 g/mol
LogP2.64
Rot. Bonds3

About (3R,4R,5R,6S)-2-[(2S)-but-3-en-2-yl]-6-(iodomethyl)-3,5-dimethyloxan-4-ol

(3R,4R,5R,6S)-2-[(2S)-but-3-en-2-yl]-6-(iodomethyl)-3,5-dimethyloxan-4-ol (PubChem CID 134953297) has the molecular formula C12H21IO2 and a molecular weight of 324.20 g/mol. Its IUPAC name is (3R,4R,5R,6S)-2-[(2S)-but-3-en-2-yl]-6-(iodomethyl)-3,5-dimethyloxan-4-ol.

Molecular Properties

Compound Name(3R,4R,5R,6S)-2-[(2S)-but-3-en-2-yl]-6-(iodomethyl)-3,5-dimethyloxan-4-ol
PubChem CID134953297
Molecular FormulaC12H21IO2
Molecular Weight324.20 g/mol
Exact Mass324.06
IUPAC Name(3R,4R,5R,6S)-2-[(2S)-but-3-en-2-yl]-6-(iodomethyl)-3,5-dimethyloxan-4-ol
SMILESC=C[C@H](C)C1O[C@H](CI)[C@H](C)[C@H](O)[C@H]1C
InChIInChI=1S/C12H21IO2/c1-5-7(2)12-9(4)11(14)8(3)10(6-13)15-12/h5,7-12,14H,1,6H2,2-4H3/t7-,8-,9+,10+,11-,12?/m0/s1
InChIKeyBBVWPSDXYYSZHQ-YCXFUSCHSA-N
XLogP2.64
TPSA29.46 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.20
LogP ≤ 52.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze (3R,4R,5R,6S)-2-[(2S)-but-3-en-2-yl]-6-(iodomethyl)-3,5-dimethyloxan-4-ol with MolForge

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Related Compounds

(1R,2R,3S,4S)-1-cyclohexyl-2,4-dimethylhex-5-ene-1,3-diol
CID 11276209
(1R,2S,3R,4S)-1-cyclohexyl-2,4-dimethylhex-5-ene-1,3-diol
CID 57681721
(1S,3S)-1-cyclohexylhex-5-ene-1,3-diol
CID 57681723
(1S,3R,4R)-1-cyclohexyl-4-methylhex-5-ene-1,3-diol
CID 57681724
(1R,2S,3S)-1-cyclohexyl-2-methylhex-5-ene-1,3-diol
CID 57681732
(1S,3R,4S)-1-cyclohexyl-4-methylhex-5-ene-1,3-diol
CID 57681734
(2R,3R)-2-ethenylundecane-1,3-diol
CID 14107347
(2R)-2-[(2S,5S,6S)-6-[(2S)-but-3-en-2-yl]-5-methyloxan-2-yl]propan-1-ol
CID 16680391
(2R,3S,4S,5S,6R)-2-[(2R)-but-3-en-2-yl]-6-(iodomethyl)-3,5-dimethyloxan-4-ol
CID 54756608
(1R,2R)-1-cyclohexyl-2-methylhex-5-ene-1,3-diol
CID 139248849
(2S)-2-[(2R,5S,6R)-6-[(E)-1-iodobut-1-en-2-yl]-5-methyloxan-2-yl]propan-1-ol
CID 10427226
(2R,4R,5S)-2-butyl-5-ethenyloxan-4-ol
CID 101412807

Frequently Asked Questions

What is the IUPAC name of (3R,4R,5R,6S)-2-[(2S)-but-3-en-2-yl]-6-(iodomethyl)-3,5-dimethyloxan-4-ol?
The IUPAC name of (3R,4R,5R,6S)-2-[(2S)-but-3-en-2-yl]-6-(iodomethyl)-3,5-dimethyloxan-4-ol (CID 134953297) is (3R,4R,5R,6S)-2-[(2S)-but-3-en-2-yl]-6-(iodomethyl)-3,5-dimethyloxan-4-ol.
What is the SMILES notation for (3R,4R,5R,6S)-2-[(2S)-but-3-en-2-yl]-6-(iodomethyl)-3,5-dimethyloxan-4-ol?
The canonical SMILES for (3R,4R,5R,6S)-2-[(2S)-but-3-en-2-yl]-6-(iodomethyl)-3,5-dimethyloxan-4-ol is C=C[C@H](C)C1O[C@H](CI)[C@H](C)[C@H](O)[C@H]1C.
What is the InChIKey of (3R,4R,5R,6S)-2-[(2S)-but-3-en-2-yl]-6-(iodomethyl)-3,5-dimethyloxan-4-ol?
The InChIKey is BBVWPSDXYYSZHQ-YCXFUSCHSA-N. The full InChI is InChI=1S/C12H21IO2/c1-5-7(2)12-9(4)11(14)8(3)10(6-13)15-12/h5,7-12,14H,1,6H2,2-4H3/t7-,8-,9+,10+,11-,12?/m0/s1.
What are the key properties of (3R,4R,5R,6S)-2-[(2S)-but-3-en-2-yl]-6-(iodomethyl)-3,5-dimethyloxan-4-ol?
(3R,4R,5R,6S)-2-[(2S)-but-3-en-2-yl]-6-(iodomethyl)-3,5-dimethyloxan-4-ol has a molecular weight of 324.20 g/mol, XLogP of 2.64, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4R,5R,6S)-2-[(2S)-but-3-en-2-yl]-6-(iodomethyl)-3,5-dimethyloxan-4-ol is sourced from PubChem (CID 134953297), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).