(2S)-2-[(2R,5S,6R)-6-[(E)-1-iodobut-1-en-2-yl]-5-methyloxan-2-yl]propan-1-ol

C13H23IO2 — CID 10427226

IUPAC(2S)-2-[(2R,5S,6R)-6-[(E)-1-iodobut-1-en-2-yl]-5-methyloxan-2-yl]propan-1-ol
SMILESCC/C(=C\I)[C@@H]1O[C@@H]([C@@H](C)CO)CC[C@@H]1C
InChIInChI=1S/C13H23IO2/c1-4-11(7-14)13-9(2)5-6-12(16-13)10(3)8-15/h7,9-10,12-13,15H,4-6,8H2,1-3H3/b11-7+/t9-,10-,12+,13+/m0/s1
InChIKeyBFSKIQUOHWTQIC-ZCWHDKNASA-N
MW338.23 g/mol
LogP3.53
Rot. Bonds4

About (2S)-2-[(2R,5S,6R)-6-[(E)-1-iodobut-1-en-2-yl]-5-methyloxan-2-yl]propan-1-ol

(2S)-2-[(2R,5S,6R)-6-[(E)-1-iodobut-1-en-2-yl]-5-methyloxan-2-yl]propan-1-ol (PubChem CID 10427226) has the molecular formula C13H23IO2 and a molecular weight of 338.23 g/mol. Its IUPAC name is (2S)-2-[(2R,5S,6R)-6-[(E)-1-iodobut-1-en-2-yl]-5-methyloxan-2-yl]propan-1-ol.

Molecular Properties

Compound Name(2S)-2-[(2R,5S,6R)-6-[(E)-1-iodobut-1-en-2-yl]-5-methyloxan-2-yl]propan-1-ol
PubChem CID10427226
Molecular FormulaC13H23IO2
Molecular Weight338.23 g/mol
Exact Mass338.07
IUPAC Name(2S)-2-[(2R,5S,6R)-6-[(E)-1-iodobut-1-en-2-yl]-5-methyloxan-2-yl]propan-1-ol
SMILESCC/C(=C\I)[C@@H]1O[C@@H]([C@@H](C)CO)CC[C@@H]1C
InChIInChI=1S/C13H23IO2/c1-4-11(7-14)13-9(2)5-6-12(16-13)10(3)8-15/h7,9-10,12-13,15H,4-6,8H2,1-3H3/b11-7+/t9-,10-,12+,13+/m0/s1
InChIKeyBFSKIQUOHWTQIC-ZCWHDKNASA-N
XLogP3.53
TPSA29.46 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.23
LogP ≤ 53.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(2R,3S,4S,5S,6R)-2-[(2R)-but-3-en-2-yl]-6-(iodomethyl)-3,5-dimethyloxan-4-ol
CID 54756608
2-(Hydroxymethyl)-6-isopropenyl-3-methyl-tetrahydropyran-3-ol
CID 129854040
(3R,4R,5R,6S)-2-[(2S)-but-3-en-2-yl]-6-(iodomethyl)-3,5-dimethyloxan-4-ol
CID 134953297
6-Methoxy-3,7-dimethyloct-7-en-1-ol
CID 20531628
6-Ethoxy-3,7-dimethyloct-7-en-1-ol
CID 53738936
2-[(2R,3R,4R,5R,6R)-4-hydroxy-6-[(E)-1-iodoprop-1-en-2-yl]-3,5-dimethyloxan-2-yl]ethoxy-phosphanylborinothioic acid
CID 57558976
2-[(2R,3R,4S,5R,6R)-4-hydroxy-6-[(E)-1-iodoprop-1-en-2-yl]-3,5-dimethyloxan-2-yl]ethoxy-phosphanylborinothioic acid
CID 57558977
2-[(2R,3R,4S,5R,6R)-6-[(E)-1-iodoprop-1-en-2-yl]-3,4,5-trimethyloxan-2-yl]ethanol
CID 57559014
CID 89173128
CID 89173128
CID 89173175
CID 89173175
2,3-Dimethylidene-6-propan-2-yloxan-4-ol
CID 89295189
2-[(2R,3R,4R,5R,6R)-4-hydroxy-6-[(E)-1-iodoprop-1-en-2-yl]-3,5-dimethyloxan-2-yl]ethoxyboranylidene-sulfanylidenephosphanium
CID 89384772

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(2R,5S,6R)-6-[(E)-1-iodobut-1-en-2-yl]-5-methyloxan-2-yl]propan-1-ol?
The IUPAC name of (2S)-2-[(2R,5S,6R)-6-[(E)-1-iodobut-1-en-2-yl]-5-methyloxan-2-yl]propan-1-ol (CID 10427226) is (2S)-2-[(2R,5S,6R)-6-[(E)-1-iodobut-1-en-2-yl]-5-methyloxan-2-yl]propan-1-ol.
What is the SMILES notation for (2S)-2-[(2R,5S,6R)-6-[(E)-1-iodobut-1-en-2-yl]-5-methyloxan-2-yl]propan-1-ol?
The canonical SMILES for (2S)-2-[(2R,5S,6R)-6-[(E)-1-iodobut-1-en-2-yl]-5-methyloxan-2-yl]propan-1-ol is CC/C(=C\I)[C@@H]1O[C@@H]([C@@H](C)CO)CC[C@@H]1C.
What is the InChIKey of (2S)-2-[(2R,5S,6R)-6-[(E)-1-iodobut-1-en-2-yl]-5-methyloxan-2-yl]propan-1-ol?
The InChIKey is BFSKIQUOHWTQIC-ZCWHDKNASA-N. The full InChI is InChI=1S/C13H23IO2/c1-4-11(7-14)13-9(2)5-6-12(16-13)10(3)8-15/h7,9-10,12-13,15H,4-6,8H2,1-3H3/b11-7+/t9-,10-,12+,13+/m0/s1.
What are the key properties of (2S)-2-[(2R,5S,6R)-6-[(E)-1-iodobut-1-en-2-yl]-5-methyloxan-2-yl]propan-1-ol?
(2S)-2-[(2R,5S,6R)-6-[(E)-1-iodobut-1-en-2-yl]-5-methyloxan-2-yl]propan-1-ol has a molecular weight of 338.23 g/mol, XLogP of 3.53, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(2R,5S,6R)-6-[(E)-1-iodobut-1-en-2-yl]-5-methyloxan-2-yl]propan-1-ol is sourced from PubChem (CID 10427226), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).