(Z,4R,5S)-5-[tert-butyl(dimethyl)silyl]oxy-1-[(4R,5S)-2,2-dimethyl-5-propyl-1,3-dioxolan-4-yl]-4-methylhex-2-en-1-ol

C21H42O4Si — CID 58304496

IUPAC(Z,4R,5S)-5-[tert-butyl(dimethyl)silyl]oxy-1-[(4R,5S)-2,2-dimethyl-5-propyl-1,3-dioxolan-4-yl]-4-methylhex-2-en-1-ol
SMILESCCC[C@@H]1OC(C)(C)O[C@@H]1C(O)/C=C\C(C)[C@H](C)O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C21H42O4Si/c1-11-12-18-19(24-21(7,8)23-18)17(22)14-13-15(2)16(3)25-26(9,10)20(4,5)6/h13-19,22H,11-12H2,1-10H3/b14-13-/t15?,16-,17?,18-,19+/m0/s1
InChIKeyTUPUZONGVXRGDQ-DNVUDFQBSA-N
MW386.65 g/mol
LogP5.27
Rot. Bonds8

About (Z,4R,5S)-5-[tert-butyl(dimethyl)silyl]oxy-1-[(4R,5S)-2,2-dimethyl-5-propyl-1,3-dioxolan-4-yl]-4-methylhex-2-en-1-ol

(Z,4R,5S)-5-[tert-butyl(dimethyl)silyl]oxy-1-[(4R,5S)-2,2-dimethyl-5-propyl-1,3-dioxolan-4-yl]-4-methylhex-2-en-1-ol (PubChem CID 58304496) has the molecular formula C21H42O4Si and a molecular weight of 386.65 g/mol. Its IUPAC name is (Z,4R,5S)-5-[tert-butyl(dimethyl)silyl]oxy-1-[(4R,5S)-2,2-dimethyl-5-propyl-1,3-dioxolan-4-yl]-4-methylhex-2-en-1-ol.

Molecular Properties

Compound Name(Z,4R,5S)-5-[tert-butyl(dimethyl)silyl]oxy-1-[(4R,5S)-2,2-dimethyl-5-propyl-1,3-dioxolan-4-yl]-4-methylhex-2-en-1-ol
PubChem CID58304496
Molecular FormulaC21H42O4Si
Molecular Weight386.65 g/mol
Exact Mass386.29
IUPAC Name(Z,4R,5S)-5-[tert-butyl(dimethyl)silyl]oxy-1-[(4R,5S)-2,2-dimethyl-5-propyl-1,3-dioxolan-4-yl]-4-methylhex-2-en-1-ol
SMILESCCC[C@@H]1OC(C)(C)O[C@@H]1C(O)/C=C\C(C)[C@H](C)O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C21H42O4Si/c1-11-12-18-19(24-21(7,8)23-18)17(22)14-13-15(2)16(3)25-26(9,10)20(4,5)6/h13-19,22H,11-12H2,1-10H3/b14-13-/t15?,16-,17?,18-,19+/m0/s1
InChIKeyTUPUZONGVXRGDQ-DNVUDFQBSA-N
XLogP5.27
TPSA47.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500386.65
LogP ≤ 55.27
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 (Z,4R,5S)-5-[tert-butyl(dimethyl)silyl]oxy-1-[(4R,5S)-2,2-dimethyl-5-propyl-1,3-dioxolan-4-yl]-4-methylhex-2-en-1-ol?
The IUPAC name of (Z,4R,5S)-5-[tert-butyl(dimethyl)silyl]oxy-1-[(4R,5S)-2,2-dimethyl-5-propyl-1,3-dioxolan-4-yl]-4-methylhex-2-en-1-ol (CID 58304496) is (Z,4R,5S)-5-[tert-butyl(dimethyl)silyl]oxy-1-[(4R,5S)-2,2-dimethyl-5-propyl-1,3-dioxolan-4-yl]-4-methylhex-2-en-1-ol.
What is the SMILES notation for (Z,4R,5S)-5-[tert-butyl(dimethyl)silyl]oxy-1-[(4R,5S)-2,2-dimethyl-5-propyl-1,3-dioxolan-4-yl]-4-methylhex-2-en-1-ol?
The canonical SMILES for (Z,4R,5S)-5-[tert-butyl(dimethyl)silyl]oxy-1-[(4R,5S)-2,2-dimethyl-5-propyl-1,3-dioxolan-4-yl]-4-methylhex-2-en-1-ol is CCC[C@@H]1OC(C)(C)O[C@@H]1C(O)/C=C\C(C)[C@H](C)O[Si](C)(C)C(C)(C)C.
What is the InChIKey of (Z,4R,5S)-5-[tert-butyl(dimethyl)silyl]oxy-1-[(4R,5S)-2,2-dimethyl-5-propyl-1,3-dioxolan-4-yl]-4-methylhex-2-en-1-ol?
The InChIKey is TUPUZONGVXRGDQ-DNVUDFQBSA-N. The full InChI is InChI=1S/C21H42O4Si/c1-11-12-18-19(24-21(7,8)23-18)17(22)14-13-15(2)16(3)25-26(9,10)20(4,5)6/h13-19,22H,11-12H2,1-10H3/b14-13-/t15?,16-,17?,18-,19+/m0/s1.
What are the key properties of (Z,4R,5S)-5-[tert-butyl(dimethyl)silyl]oxy-1-[(4R,5S)-2,2-dimethyl-5-propyl-1,3-dioxolan-4-yl]-4-methylhex-2-en-1-ol?
(Z,4R,5S)-5-[tert-butyl(dimethyl)silyl]oxy-1-[(4R,5S)-2,2-dimethyl-5-propyl-1,3-dioxolan-4-yl]-4-methylhex-2-en-1-ol has a molecular weight of 386.65 g/mol, XLogP of 5.27, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (Z,4R,5S)-5-[tert-butyl(dimethyl)silyl]oxy-1-[(4R,5S)-2,2-dimethyl-5-propyl-1,3-dioxolan-4-yl]-4-methylhex-2-en-1-ol is sourced from PubChem (CID 58304496), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).