(E)-3-[(2R,3R,5R)-5-[3-[tert-butyl(dimethyl)silyl]oxypropyl]-3-methyloxolan-2-yl]but-2-en-1-ol

C18H36O3Si — CID 53386492

IUPAC(E)-3-[(2R,3R,5R)-5-[3-[tert-butyl(dimethyl)silyl]oxypropyl]-3-methyloxolan-2-yl]but-2-en-1-ol
SMILESC/C(=C\CO)[C@@H]1O[C@H](CCCO[Si](C)(C)C(C)(C)C)C[C@H]1C
InChIInChI=1S/C18H36O3Si/c1-14(10-11-19)17-15(2)13-16(21-17)9-8-12-20-22(6,7)18(3,4)5/h10,15-17,19H,8-9,11-13H2,1-7H3/b14-10+/t15-,16-,17+/m1/s1
InChIKeyRSOISHVQLFRFSJ-GODYTSNHSA-N
MW328.57 g/mol
LogP4.52
Rot. Bonds7

About (E)-3-[(2R,3R,5R)-5-[3-[tert-butyl(dimethyl)silyl]oxypropyl]-3-methyloxolan-2-yl]but-2-en-1-ol

(E)-3-[(2R,3R,5R)-5-[3-[tert-butyl(dimethyl)silyl]oxypropyl]-3-methyloxolan-2-yl]but-2-en-1-ol (PubChem CID 53386492) has the molecular formula C18H36O3Si and a molecular weight of 328.57 g/mol. Its IUPAC name is (E)-3-[(2R,3R,5R)-5-[3-[tert-butyl(dimethyl)silyl]oxypropyl]-3-methyloxolan-2-yl]but-2-en-1-ol.

Molecular Properties

Compound Name(E)-3-[(2R,3R,5R)-5-[3-[tert-butyl(dimethyl)silyl]oxypropyl]-3-methyloxolan-2-yl]but-2-en-1-ol
PubChem CID53386492
Molecular FormulaC18H36O3Si
Molecular Weight328.57 g/mol
Exact Mass328.24
IUPAC Name(E)-3-[(2R,3R,5R)-5-[3-[tert-butyl(dimethyl)silyl]oxypropyl]-3-methyloxolan-2-yl]but-2-en-1-ol
SMILESC/C(=C\CO)[C@@H]1O[C@H](CCCO[Si](C)(C)C(C)(C)C)C[C@H]1C
InChIInChI=1S/C18H36O3Si/c1-14(10-11-19)17-15(2)13-16(21-17)9-8-12-20-22(6,7)18(3,4)5/h10,15-17,19H,8-9,11-13H2,1-7H3/b14-10+/t15-,16-,17+/m1/s1
InChIKeyRSOISHVQLFRFSJ-GODYTSNHSA-N
XLogP4.52
TPSA38.69 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.57
LogP ≤ 54.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (E)-3-[(2R,3R,5R)-5-[3-[tert-butyl(dimethyl)silyl]oxypropyl]-3-methyloxolan-2-yl]but-2-en-1-ol?
The IUPAC name of (E)-3-[(2R,3R,5R)-5-[3-[tert-butyl(dimethyl)silyl]oxypropyl]-3-methyloxolan-2-yl]but-2-en-1-ol (CID 53386492) is (E)-3-[(2R,3R,5R)-5-[3-[tert-butyl(dimethyl)silyl]oxypropyl]-3-methyloxolan-2-yl]but-2-en-1-ol.
What is the SMILES notation for (E)-3-[(2R,3R,5R)-5-[3-[tert-butyl(dimethyl)silyl]oxypropyl]-3-methyloxolan-2-yl]but-2-en-1-ol?
The canonical SMILES for (E)-3-[(2R,3R,5R)-5-[3-[tert-butyl(dimethyl)silyl]oxypropyl]-3-methyloxolan-2-yl]but-2-en-1-ol is C/C(=C\CO)[C@@H]1O[C@H](CCCO[Si](C)(C)C(C)(C)C)C[C@H]1C.
What is the InChIKey of (E)-3-[(2R,3R,5R)-5-[3-[tert-butyl(dimethyl)silyl]oxypropyl]-3-methyloxolan-2-yl]but-2-en-1-ol?
The InChIKey is RSOISHVQLFRFSJ-GODYTSNHSA-N. The full InChI is InChI=1S/C18H36O3Si/c1-14(10-11-19)17-15(2)13-16(21-17)9-8-12-20-22(6,7)18(3,4)5/h10,15-17,19H,8-9,11-13H2,1-7H3/b14-10+/t15-,16-,17+/m1/s1.
What are the key properties of (E)-3-[(2R,3R,5R)-5-[3-[tert-butyl(dimethyl)silyl]oxypropyl]-3-methyloxolan-2-yl]but-2-en-1-ol?
(E)-3-[(2R,3R,5R)-5-[3-[tert-butyl(dimethyl)silyl]oxypropyl]-3-methyloxolan-2-yl]but-2-en-1-ol has a molecular weight of 328.57 g/mol, XLogP of 4.52, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[(2R,3R,5R)-5-[3-[tert-butyl(dimethyl)silyl]oxypropyl]-3-methyloxolan-2-yl]but-2-en-1-ol is sourced from PubChem (CID 53386492), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).