(2S)-2-[(4S,5S,6R)-2,5-dimethyl-6-[(E)-prop-1-enyl]-1,3-dioxan-4-yl]propan-1-ol

C12H22O3 — CID 121003879

IUPAC(2S)-2-[(4S,5S,6R)-2,5-dimethyl-6-[(E)-prop-1-enyl]-1,3-dioxan-4-yl]propan-1-ol
SMILESC/C=C/[C@H]1OC(C)O[C@@H]([C@@H](C)CO)[C@H]1C
InChIInChI=1S/C12H22O3/c1-5-6-11-9(3)12(8(2)7-13)15-10(4)14-11/h5-6,8-13H,7H2,1-4H3/b6-5+/t8-,9-,10?,11+,12-/m0/s1
InChIKeyRJMTXYHGWTXLPU-ANRIBDDWSA-N
MW214.30 g/mol
LogP1.96
Rot. Bonds3

About (2S)-2-[(4S,5S,6R)-2,5-dimethyl-6-[(E)-prop-1-enyl]-1,3-dioxan-4-yl]propan-1-ol

(2S)-2-[(4S,5S,6R)-2,5-dimethyl-6-[(E)-prop-1-enyl]-1,3-dioxan-4-yl]propan-1-ol (PubChem CID 121003879) has the molecular formula C12H22O3 and a molecular weight of 214.30 g/mol. Its IUPAC name is (2S)-2-[(4S,5S,6R)-2,5-dimethyl-6-[(E)-prop-1-enyl]-1,3-dioxan-4-yl]propan-1-ol.

Molecular Properties

Compound Name(2S)-2-[(4S,5S,6R)-2,5-dimethyl-6-[(E)-prop-1-enyl]-1,3-dioxan-4-yl]propan-1-ol
PubChem CID121003879
Molecular FormulaC12H22O3
Molecular Weight214.30 g/mol
Exact Mass214.16
IUPAC Name(2S)-2-[(4S,5S,6R)-2,5-dimethyl-6-[(E)-prop-1-enyl]-1,3-dioxan-4-yl]propan-1-ol
SMILESC/C=C/[C@H]1OC(C)O[C@@H]([C@@H](C)CO)[C@H]1C
InChIInChI=1S/C12H22O3/c1-5-6-11-9(3)12(8(2)7-13)15-10(4)14-11/h5-6,8-13H,7H2,1-4H3/b6-5+/t8-,9-,10?,11+,12-/m0/s1
InChIKeyRJMTXYHGWTXLPU-ANRIBDDWSA-N
XLogP1.96
TPSA38.69 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500214.30
LogP ≤ 51.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (2S)-2-[(4S,5S,6R)-2,5-dimethyl-6-[(E)-prop-1-enyl]-1,3-dioxan-4-yl]propan-1-ol with MolForge

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Related Compounds

2-[2-[(E)-prop-1-enyl]cyclopropyl]propan-1-ol
CID 130151949
(3R,4S,5R)-5-[(2R)-1-hydroxypropan-2-yl]-4-methyloxolan-3-ol
CID 10441964
butane-2,3-diol;(E)-but-2-ene;2,3-dimethyloxirane
CID 161017335
2-(5-methyl-2-phosphanyl-1,3-dioxan-4-yl)propan-1-ol
CID 89374322
1-[(2R,3S,4R,5R)-4,5-dimethyl-2-[(E)-prop-1-enyl]oxolan-3-yl]propan-2-one
CID 59267155
propan-2-yl 3-[(E)-prop-1-enyl]oxirane-2-carboxylate
CID 21236894
4-[(2S,3R)-3-[(E)-prop-1-enyl]oxiran-2-yl]but-3-yn-2-ol
CID 131238163
[(2S,4R,5S)-5-[(E)-but-1-enyl]-2-methyl-1,3-dioxolan-4-yl]methanol
CID 131241217
[(2R,3R)-3-[(E,2S)-hex-4-en-2-yl]oxiran-2-yl]methanol
CID 11829689
(4S,5R)-5-[(2S)-1-hydroxypropan-2-yl]-4-methyloxolan-2-one
CID 102210599
6-butan-2-yl-3,4,5-trimethyloxan-2-ol
CID 159707084
[(4S,5S)-2,2-dimethyl-5-[(E)-prop-1-enyl]-1,3-dioxolan-4-yl]methanol
CID 15283501

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(4S,5S,6R)-2,5-dimethyl-6-[(E)-prop-1-enyl]-1,3-dioxan-4-yl]propan-1-ol?
The IUPAC name of (2S)-2-[(4S,5S,6R)-2,5-dimethyl-6-[(E)-prop-1-enyl]-1,3-dioxan-4-yl]propan-1-ol (CID 121003879) is (2S)-2-[(4S,5S,6R)-2,5-dimethyl-6-[(E)-prop-1-enyl]-1,3-dioxan-4-yl]propan-1-ol.
What is the SMILES notation for (2S)-2-[(4S,5S,6R)-2,5-dimethyl-6-[(E)-prop-1-enyl]-1,3-dioxan-4-yl]propan-1-ol?
The canonical SMILES for (2S)-2-[(4S,5S,6R)-2,5-dimethyl-6-[(E)-prop-1-enyl]-1,3-dioxan-4-yl]propan-1-ol is C/C=C/[C@H]1OC(C)O[C@@H]([C@@H](C)CO)[C@H]1C.
What is the InChIKey of (2S)-2-[(4S,5S,6R)-2,5-dimethyl-6-[(E)-prop-1-enyl]-1,3-dioxan-4-yl]propan-1-ol?
The InChIKey is RJMTXYHGWTXLPU-ANRIBDDWSA-N. The full InChI is InChI=1S/C12H22O3/c1-5-6-11-9(3)12(8(2)7-13)15-10(4)14-11/h5-6,8-13H,7H2,1-4H3/b6-5+/t8-,9-,10?,11+,12-/m0/s1.
What are the key properties of (2S)-2-[(4S,5S,6R)-2,5-dimethyl-6-[(E)-prop-1-enyl]-1,3-dioxan-4-yl]propan-1-ol?
(2S)-2-[(4S,5S,6R)-2,5-dimethyl-6-[(E)-prop-1-enyl]-1,3-dioxan-4-yl]propan-1-ol has a molecular weight of 214.30 g/mol, XLogP of 1.96, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(4S,5S,6R)-2,5-dimethyl-6-[(E)-prop-1-enyl]-1,3-dioxan-4-yl]propan-1-ol is sourced from PubChem (CID 121003879), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).