ethyl (E,4S)-4-[tert-butyl(dimethyl)silyl]oxy-4-[(4S,5S)-5-(hydroxymethyl)-2,2-dimethyl-1,3-dioxolan-4-yl]but-2-enoate

C18H34O6Si — CID 13006406

IUPACethyl (E,4S)-4-[tert-butyl(dimethyl)silyl]oxy-4-[(4S,5S)-5-(hydroxymethyl)-2,2-dimethyl-1,3-dioxolan-4-yl]but-2-enoate
SMILESCCOC(=O)/C=C/[C@H](O[Si](C)(C)C(C)(C)C)[C@H]1OC(C)(C)O[C@H]1CO
InChIInChI=1S/C18H34O6Si/c1-9-21-15(20)11-10-13(24-25(7,8)17(2,3)4)16-14(12-19)22-18(5,6)23-16/h10-11,13-14,16,19H,9,12H2,1-8H3/b11-10+/t13-,14-,16+/m0/s1
InChIKeyQRSCUTPXARCRCV-QNZHEKMCSA-N
MW374.55 g/mol
LogP3.01
Rot. Bonds7

About ethyl (E,4S)-4-[tert-butyl(dimethyl)silyl]oxy-4-[(4S,5S)-5-(hydroxymethyl)-2,2-dimethyl-1,3-dioxolan-4-yl]but-2-enoate

ethyl (E,4S)-4-[tert-butyl(dimethyl)silyl]oxy-4-[(4S,5S)-5-(hydroxymethyl)-2,2-dimethyl-1,3-dioxolan-4-yl]but-2-enoate (PubChem CID 13006406) has the molecular formula C18H34O6Si and a molecular weight of 374.55 g/mol. Its IUPAC name is ethyl (E,4S)-4-[tert-butyl(dimethyl)silyl]oxy-4-[(4S,5S)-5-(hydroxymethyl)-2,2-dimethyl-1,3-dioxolan-4-yl]but-2-enoate.

Molecular Properties

Compound Nameethyl (E,4S)-4-[tert-butyl(dimethyl)silyl]oxy-4-[(4S,5S)-5-(hydroxymethyl)-2,2-dimethyl-1,3-dioxolan-4-yl]but-2-enoate
PubChem CID13006406
Molecular FormulaC18H34O6Si
Molecular Weight374.55 g/mol
Exact Mass374.21
IUPAC Nameethyl (E,4S)-4-[tert-butyl(dimethyl)silyl]oxy-4-[(4S,5S)-5-(hydroxymethyl)-2,2-dimethyl-1,3-dioxolan-4-yl]but-2-enoate
SMILESCCOC(=O)/C=C/[C@H](O[Si](C)(C)C(C)(C)C)[C@H]1OC(C)(C)O[C@H]1CO
InChIInChI=1S/C18H34O6Si/c1-9-21-15(20)11-10-13(24-25(7,8)17(2,3)4)16-14(12-19)22-18(5,6)23-16/h10-11,13-14,16,19H,9,12H2,1-8H3/b11-10+/t13-,14-,16+/m0/s1
InChIKeyQRSCUTPXARCRCV-QNZHEKMCSA-N
XLogP3.01
TPSA74.22 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.55
LogP ≤ 53.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Launch Full Analysis

Related Compounds

(2R)-2-[(S)-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-hydroxymethyl]-2H-furan-5-one
CID 10846279
ethyl (E,4R,5R)-7-[tert-butyl(dimethyl)silyl]oxy-4,5-dihydroxyhept-2-enoate
CID 11290125
ethyl (E)-3-[(4R,5R)-5-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-2-oxo-1,3-dioxolan-4-yl]prop-2-enoate
CID 11416659
methyl (E,4S,5R)-5-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-4-methyl-5-triethylsilyloxypent-2-enoate
CID 11624652
ethyl (E)-3-[(4R,5S)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]prop-2-enoate
CID 11727653
(E)-3-[(4R,5R)-5-[(2R)-2-[(E,5R)-5-hydroxyhex-2-enoyl]oxypropyl]-2,2-dimethyl-1,3-dioxolan-4-yl]prop-2-enoic acid
CID 12070766
ethyl (E,5S,7R)-5-[tert-butyl(dimethyl)silyl]oxy-7-hydroxyoct-2-enoate
CID 24756275
(E,5R)-5-[(E,5S,7R)-5-[tert-butyl(dimethyl)silyl]oxy-7-hydroxyoct-2-enoyl]oxyhex-2-enoic acid
CID 24756330
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
(4s,5s,6r,2z)-6,7-Bis[(t-butyldimethyl-silyl)oxy]-4,5-(isopropylidenedioxy)hept-2-en-1-ol
CID 56600291
methyl (E,4S)-4-hydroxy-4-[(4R,5S)-5-(hydroxymethyl)-2,2-dimethyl-1,3-dioxolan-4-yl]but-2-enoate
CID 101161320
6-[2-(tert-Butyldimethylsilanyloxy)ethyl]-5-(2-methoxyethoxymethoxy)-5,6-dihydropyran-2-one
CID 101520627

Frequently Asked Questions

What is the IUPAC name of ethyl (E,4S)-4-[tert-butyl(dimethyl)silyl]oxy-4-[(4S,5S)-5-(hydroxymethyl)-2,2-dimethyl-1,3-dioxolan-4-yl]but-2-enoate?
The IUPAC name of ethyl (E,4S)-4-[tert-butyl(dimethyl)silyl]oxy-4-[(4S,5S)-5-(hydroxymethyl)-2,2-dimethyl-1,3-dioxolan-4-yl]but-2-enoate (CID 13006406) is ethyl (E,4S)-4-[tert-butyl(dimethyl)silyl]oxy-4-[(4S,5S)-5-(hydroxymethyl)-2,2-dimethyl-1,3-dioxolan-4-yl]but-2-enoate.
What is the SMILES notation for ethyl (E,4S)-4-[tert-butyl(dimethyl)silyl]oxy-4-[(4S,5S)-5-(hydroxymethyl)-2,2-dimethyl-1,3-dioxolan-4-yl]but-2-enoate?
The canonical SMILES for ethyl (E,4S)-4-[tert-butyl(dimethyl)silyl]oxy-4-[(4S,5S)-5-(hydroxymethyl)-2,2-dimethyl-1,3-dioxolan-4-yl]but-2-enoate is CCOC(=O)/C=C/[C@H](O[Si](C)(C)C(C)(C)C)[C@H]1OC(C)(C)O[C@H]1CO.
What is the InChIKey of ethyl (E,4S)-4-[tert-butyl(dimethyl)silyl]oxy-4-[(4S,5S)-5-(hydroxymethyl)-2,2-dimethyl-1,3-dioxolan-4-yl]but-2-enoate?
The InChIKey is QRSCUTPXARCRCV-QNZHEKMCSA-N. The full InChI is InChI=1S/C18H34O6Si/c1-9-21-15(20)11-10-13(24-25(7,8)17(2,3)4)16-14(12-19)22-18(5,6)23-16/h10-11,13-14,16,19H,9,12H2,1-8H3/b11-10+/t13-,14-,16+/m0/s1.
What are the key properties of ethyl (E,4S)-4-[tert-butyl(dimethyl)silyl]oxy-4-[(4S,5S)-5-(hydroxymethyl)-2,2-dimethyl-1,3-dioxolan-4-yl]but-2-enoate?
ethyl (E,4S)-4-[tert-butyl(dimethyl)silyl]oxy-4-[(4S,5S)-5-(hydroxymethyl)-2,2-dimethyl-1,3-dioxolan-4-yl]but-2-enoate has a molecular weight of 374.55 g/mol, XLogP of 3.01, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (E,4S)-4-[tert-butyl(dimethyl)silyl]oxy-4-[(4S,5S)-5-(hydroxymethyl)-2,2-dimethyl-1,3-dioxolan-4-yl]but-2-enoate is sourced from PubChem (CID 13006406), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).