(1R)-1-[(4R)-2,2-dimethyl-4-[(E)-3-tri(propan-2-yl)silyloxyprop-1-enyl]-1,3-dioxan-4-yl]but-3-en-1-ol

C22H42O4Si — CID 11383973

IUPAC(1R)-1-[(4R)-2,2-dimethyl-4-[(E)-3-tri(propan-2-yl)silyloxyprop-1-enyl]-1,3-dioxan-4-yl]but-3-en-1-ol
SMILESC=CC[C@@H](O)[C@]1(/C=C/CO[Si](C(C)C)(C(C)C)C(C)C)CCOC(C)(C)O1
InChIInChI=1S/C22H42O4Si/c1-10-12-20(23)22(14-16-24-21(8,9)26-22)13-11-15-25-27(17(2)3,18(4)5)19(6)7/h10-11,13,17-20,23H,1,12,14-16H2,2-9H3/b13-11+/t20-,22+/m1/s1
InChIKeyPKAROOPEOOSKJJ-FQHNMJOISA-N
MW398.66 g/mol
LogP5.58
Rot. Bonds10

About (1R)-1-[(4R)-2,2-dimethyl-4-[(E)-3-tri(propan-2-yl)silyloxyprop-1-enyl]-1,3-dioxan-4-yl]but-3-en-1-ol

(1R)-1-[(4R)-2,2-dimethyl-4-[(E)-3-tri(propan-2-yl)silyloxyprop-1-enyl]-1,3-dioxan-4-yl]but-3-en-1-ol (PubChem CID 11383973) has the molecular formula C22H42O4Si and a molecular weight of 398.66 g/mol. Its IUPAC name is (1R)-1-[(4R)-2,2-dimethyl-4-[(E)-3-tri(propan-2-yl)silyloxyprop-1-enyl]-1,3-dioxan-4-yl]but-3-en-1-ol.

Molecular Properties

Compound Name(1R)-1-[(4R)-2,2-dimethyl-4-[(E)-3-tri(propan-2-yl)silyloxyprop-1-enyl]-1,3-dioxan-4-yl]but-3-en-1-ol
PubChem CID11383973
Molecular FormulaC22H42O4Si
Molecular Weight398.66 g/mol
Exact Mass398.29
IUPAC Name(1R)-1-[(4R)-2,2-dimethyl-4-[(E)-3-tri(propan-2-yl)silyloxyprop-1-enyl]-1,3-dioxan-4-yl]but-3-en-1-ol
SMILESC=CC[C@@H](O)[C@]1(/C=C/CO[Si](C(C)C)(C(C)C)C(C)C)CCOC(C)(C)O1
InChIInChI=1S/C22H42O4Si/c1-10-12-20(23)22(14-16-24-21(8,9)26-22)13-11-15-25-27(17(2)3,18(4)5)19(6)7/h10-11,13,17-20,23H,1,12,14-16H2,2-9H3/b13-11+/t20-,22+/m1/s1
InChIKeyPKAROOPEOOSKJJ-FQHNMJOISA-N
XLogP5.58
TPSA47.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500398.66
LogP ≤ 55.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'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 (1R)-1-[(4R)-2,2-dimethyl-4-[(E)-3-tri(propan-2-yl)silyloxyprop-1-enyl]-1,3-dioxan-4-yl]but-3-en-1-ol?
The IUPAC name of (1R)-1-[(4R)-2,2-dimethyl-4-[(E)-3-tri(propan-2-yl)silyloxyprop-1-enyl]-1,3-dioxan-4-yl]but-3-en-1-ol (CID 11383973) is (1R)-1-[(4R)-2,2-dimethyl-4-[(E)-3-tri(propan-2-yl)silyloxyprop-1-enyl]-1,3-dioxan-4-yl]but-3-en-1-ol.
What is the SMILES notation for (1R)-1-[(4R)-2,2-dimethyl-4-[(E)-3-tri(propan-2-yl)silyloxyprop-1-enyl]-1,3-dioxan-4-yl]but-3-en-1-ol?
The canonical SMILES for (1R)-1-[(4R)-2,2-dimethyl-4-[(E)-3-tri(propan-2-yl)silyloxyprop-1-enyl]-1,3-dioxan-4-yl]but-3-en-1-ol is C=CC[C@@H](O)[C@]1(/C=C/CO[Si](C(C)C)(C(C)C)C(C)C)CCOC(C)(C)O1.
What is the InChIKey of (1R)-1-[(4R)-2,2-dimethyl-4-[(E)-3-tri(propan-2-yl)silyloxyprop-1-enyl]-1,3-dioxan-4-yl]but-3-en-1-ol?
The InChIKey is PKAROOPEOOSKJJ-FQHNMJOISA-N. The full InChI is InChI=1S/C22H42O4Si/c1-10-12-20(23)22(14-16-24-21(8,9)26-22)13-11-15-25-27(17(2)3,18(4)5)19(6)7/h10-11,13,17-20,23H,1,12,14-16H2,2-9H3/b13-11+/t20-,22+/m1/s1.
What are the key properties of (1R)-1-[(4R)-2,2-dimethyl-4-[(E)-3-tri(propan-2-yl)silyloxyprop-1-enyl]-1,3-dioxan-4-yl]but-3-en-1-ol?
(1R)-1-[(4R)-2,2-dimethyl-4-[(E)-3-tri(propan-2-yl)silyloxyprop-1-enyl]-1,3-dioxan-4-yl]but-3-en-1-ol has a molecular weight of 398.66 g/mol, XLogP of 5.58, 10 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1R)-1-[(4R)-2,2-dimethyl-4-[(E)-3-tri(propan-2-yl)silyloxyprop-1-enyl]-1,3-dioxan-4-yl]but-3-en-1-ol is sourced from PubChem (CID 11383973), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).