(E,5S)-5-[tert-butyl(dimethyl)silyl]oxy-5-[(4S,6R)-2,2,6-trimethyl-1,3-dioxepan-4-yl]pent-2-en-1-ol

C19H38O4Si — CID 71523826

IUPAC(E,5S)-5-[tert-butyl(dimethyl)silyl]oxy-5-[(4S,6R)-2,2,6-trimethyl-1,3-dioxepan-4-yl]pent-2-en-1-ol
SMILESC[C@H]1COC(C)(C)O[C@H]([C@H](C/C=C/CO)O[Si](C)(C)C(C)(C)C)C1
InChIInChI=1S/C19H38O4Si/c1-15-13-17(22-19(5,6)21-14-15)16(11-9-10-12-20)23-24(7,8)18(2,3)4/h9-10,15-17,20H,11-14H2,1-8H3/b10-9+/t15-,16+,17+/m1/s1
InChIKeyRQMCNCKIQHBRQA-NQQDEJRESA-N
MW358.60 g/mol
LogP4.49
Rot. Bonds6

About (E,5S)-5-[tert-butyl(dimethyl)silyl]oxy-5-[(4S,6R)-2,2,6-trimethyl-1,3-dioxepan-4-yl]pent-2-en-1-ol

(E,5S)-5-[tert-butyl(dimethyl)silyl]oxy-5-[(4S,6R)-2,2,6-trimethyl-1,3-dioxepan-4-yl]pent-2-en-1-ol (PubChem CID 71523826) has the molecular formula C19H38O4Si and a molecular weight of 358.60 g/mol. Its IUPAC name is (E,5S)-5-[tert-butyl(dimethyl)silyl]oxy-5-[(4S,6R)-2,2,6-trimethyl-1,3-dioxepan-4-yl]pent-2-en-1-ol.

Molecular Properties

Compound Name(E,5S)-5-[tert-butyl(dimethyl)silyl]oxy-5-[(4S,6R)-2,2,6-trimethyl-1,3-dioxepan-4-yl]pent-2-en-1-ol
PubChem CID71523826
Molecular FormulaC19H38O4Si
Molecular Weight358.60 g/mol
Exact Mass358.25
IUPAC Name(E,5S)-5-[tert-butyl(dimethyl)silyl]oxy-5-[(4S,6R)-2,2,6-trimethyl-1,3-dioxepan-4-yl]pent-2-en-1-ol
SMILESC[C@H]1COC(C)(C)O[C@H]([C@H](C/C=C/CO)O[Si](C)(C)C(C)(C)C)C1
InChIInChI=1S/C19H38O4Si/c1-15-13-17(22-19(5,6)21-14-15)16(11-9-10-12-20)23-24(7,8)18(2,3)4/h9-10,15-17,20H,11-14H2,1-8H3/b10-9+/t15-,16+,17+/m1/s1
InChIKeyRQMCNCKIQHBRQA-NQQDEJRESA-N
XLogP4.49
TPSA47.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.60
LogP ≤ 54.49
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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Launch Full Analysis

Related Compounds

tert-butyl-[(1S)-1-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-[(2R)-oxiran-2-yl]ethoxy]-dimethylsilane
CID 56589789
(2S,3R)-3-[tert-butyl(dimethyl)silyl]oxy-3-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-methylpropan-1-ol
CID 59226561
[(1S)-4-bromo-1-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]but-3-ynoxy]-tert-butyl-dimethylsilane
CID 101161098
(2R)-2-[tert-butyl(dimethyl)silyl]oxy-3-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]propanoic acid
CID 46933569
(2S,3S)-3-[tert-butyl(dimethyl)silyl]oxy-3-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-methylpropanal
CID 135665356
methyl (2S,3S)-3-[tert-butyl(dimethyl)silyl]oxy-3-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-methylpropanoate
CID 11067559
(2R,3aR,6aR)-2-[(E,1S)-1-[tert-butyl(dimethyl)silyl]oxyhex-3-enyl]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-5-ol
CID 11046141
methyl (E,3R)-3-[tert-butyl(dimethyl)silyl]oxy-7-hydroxyhept-5-enoate
CID 10424227
methyl (E,5S,6S)-5-[tert-butyl(dimethyl)silyl]oxy-6-hydroxy-6-[(4S,5S)-5-hydroxy-2,2-dimethyl-1,3-dioxan-4-yl]hex-2-enoate
CID 46189514
(E)-5-[tert-butyl(dimethyl)silyl]oxy-5-(1-propylcyclobutyl)pent-2-en-1-ol
CID 67102119
ethyl (3S)-3-[tert-butyl(dimethyl)silyl]oxy-2-diazo-3-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]propanoate
CID 135798505
N-[(1S,2S)-1-[tert-butyl(dimethyl)silyl]oxy-1-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]but-3-en-2-yl]-2,2,2-trichloroacetamide
CID 132559996

Frequently Asked Questions

What is the IUPAC name of (E,5S)-5-[tert-butyl(dimethyl)silyl]oxy-5-[(4S,6R)-2,2,6-trimethyl-1,3-dioxepan-4-yl]pent-2-en-1-ol?
The IUPAC name of (E,5S)-5-[tert-butyl(dimethyl)silyl]oxy-5-[(4S,6R)-2,2,6-trimethyl-1,3-dioxepan-4-yl]pent-2-en-1-ol (CID 71523826) is (E,5S)-5-[tert-butyl(dimethyl)silyl]oxy-5-[(4S,6R)-2,2,6-trimethyl-1,3-dioxepan-4-yl]pent-2-en-1-ol.
What is the SMILES notation for (E,5S)-5-[tert-butyl(dimethyl)silyl]oxy-5-[(4S,6R)-2,2,6-trimethyl-1,3-dioxepan-4-yl]pent-2-en-1-ol?
The canonical SMILES for (E,5S)-5-[tert-butyl(dimethyl)silyl]oxy-5-[(4S,6R)-2,2,6-trimethyl-1,3-dioxepan-4-yl]pent-2-en-1-ol is C[C@H]1COC(C)(C)O[C@H]([C@H](C/C=C/CO)O[Si](C)(C)C(C)(C)C)C1.
What is the InChIKey of (E,5S)-5-[tert-butyl(dimethyl)silyl]oxy-5-[(4S,6R)-2,2,6-trimethyl-1,3-dioxepan-4-yl]pent-2-en-1-ol?
The InChIKey is RQMCNCKIQHBRQA-NQQDEJRESA-N. The full InChI is InChI=1S/C19H38O4Si/c1-15-13-17(22-19(5,6)21-14-15)16(11-9-10-12-20)23-24(7,8)18(2,3)4/h9-10,15-17,20H,11-14H2,1-8H3/b10-9+/t15-,16+,17+/m1/s1.
What are the key properties of (E,5S)-5-[tert-butyl(dimethyl)silyl]oxy-5-[(4S,6R)-2,2,6-trimethyl-1,3-dioxepan-4-yl]pent-2-en-1-ol?
(E,5S)-5-[tert-butyl(dimethyl)silyl]oxy-5-[(4S,6R)-2,2,6-trimethyl-1,3-dioxepan-4-yl]pent-2-en-1-ol has a molecular weight of 358.60 g/mol, XLogP of 4.49, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E,5S)-5-[tert-butyl(dimethyl)silyl]oxy-5-[(4S,6R)-2,2,6-trimethyl-1,3-dioxepan-4-yl]pent-2-en-1-ol is sourced from PubChem (CID 71523826), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).