(E)-3-[(3aR,5R,6S,6aR)-6-[tert-butyl(dimethyl)silyl]oxy-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]prop-2-en-1-ol

C16H30O5Si — CID 11034901

IUPAC(E)-3-[(3aR,5R,6S,6aR)-6-[tert-butyl(dimethyl)silyl]oxy-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]prop-2-en-1-ol
SMILESCC1(C)O[C@H]2O[C@H](/C=C/CO)[C@H](O[Si](C)(C)C(C)(C)C)[C@H]2O1
InChIInChI=1S/C16H30O5Si/c1-15(2,3)22(6,7)21-12-11(9-8-10-17)18-14-13(12)19-16(4,5)20-14/h8-9,11-14,17H,10H2,1-7H3/b9-8+/t11-,12+,13-,14-/m1/s1
InChIKeyNUOBJHDEGFDVBF-PCUPICAESA-N
MW330.50 g/mol
LogP2.80
Rot. Bonds4

About (E)-3-[(3aR,5R,6S,6aR)-6-[tert-butyl(dimethyl)silyl]oxy-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]prop-2-en-1-ol

(E)-3-[(3aR,5R,6S,6aR)-6-[tert-butyl(dimethyl)silyl]oxy-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]prop-2-en-1-ol (PubChem CID 11034901) has the molecular formula C16H30O5Si and a molecular weight of 330.50 g/mol. Its IUPAC name is (E)-3-[(3aR,5R,6S,6aR)-6-[tert-butyl(dimethyl)silyl]oxy-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]prop-2-en-1-ol.

Molecular Properties

Compound Name(E)-3-[(3aR,5R,6S,6aR)-6-[tert-butyl(dimethyl)silyl]oxy-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]prop-2-en-1-ol
PubChem CID11034901
Molecular FormulaC16H30O5Si
Molecular Weight330.50 g/mol
Exact Mass330.19
IUPAC Name(E)-3-[(3aR,5R,6S,6aR)-6-[tert-butyl(dimethyl)silyl]oxy-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]prop-2-en-1-ol
SMILESCC1(C)O[C@H]2O[C@H](/C=C/CO)[C@H](O[Si](C)(C)C(C)(C)C)[C@H]2O1
InChIInChI=1S/C16H30O5Si/c1-15(2,3)22(6,7)21-12-11(9-8-10-17)18-14-13(12)19-16(4,5)20-14/h8-9,11-14,17H,10H2,1-7H3/b9-8+/t11-,12+,13-,14-/m1/s1
InChIKeyNUOBJHDEGFDVBF-PCUPICAESA-N
XLogP2.80
TPSA57.15 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.50
LogP ≤ 52.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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 (E)-3-[(3aR,5R,6S,6aR)-6-[tert-butyl(dimethyl)silyl]oxy-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]prop-2-en-1-ol?
The IUPAC name of (E)-3-[(3aR,5R,6S,6aR)-6-[tert-butyl(dimethyl)silyl]oxy-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]prop-2-en-1-ol (CID 11034901) is (E)-3-[(3aR,5R,6S,6aR)-6-[tert-butyl(dimethyl)silyl]oxy-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]prop-2-en-1-ol.
What is the SMILES notation for (E)-3-[(3aR,5R,6S,6aR)-6-[tert-butyl(dimethyl)silyl]oxy-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]prop-2-en-1-ol?
The canonical SMILES for (E)-3-[(3aR,5R,6S,6aR)-6-[tert-butyl(dimethyl)silyl]oxy-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]prop-2-en-1-ol is CC1(C)O[C@H]2O[C@H](/C=C/CO)[C@H](O[Si](C)(C)C(C)(C)C)[C@H]2O1.
What is the InChIKey of (E)-3-[(3aR,5R,6S,6aR)-6-[tert-butyl(dimethyl)silyl]oxy-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]prop-2-en-1-ol?
The InChIKey is NUOBJHDEGFDVBF-PCUPICAESA-N. The full InChI is InChI=1S/C16H30O5Si/c1-15(2,3)22(6,7)21-12-11(9-8-10-17)18-14-13(12)19-16(4,5)20-14/h8-9,11-14,17H,10H2,1-7H3/b9-8+/t11-,12+,13-,14-/m1/s1.
What are the key properties of (E)-3-[(3aR,5R,6S,6aR)-6-[tert-butyl(dimethyl)silyl]oxy-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]prop-2-en-1-ol?
(E)-3-[(3aR,5R,6S,6aR)-6-[tert-butyl(dimethyl)silyl]oxy-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]prop-2-en-1-ol has a molecular weight of 330.50 g/mol, XLogP of 2.80, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[(3aR,5R,6S,6aR)-6-[tert-butyl(dimethyl)silyl]oxy-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]prop-2-en-1-ol is sourced from PubChem (CID 11034901), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).