(E)-3-[(4R,5S)-5-[(1R)-2-[tert-butyl(dimethyl)silyl]oxy-1-(2-methoxyethoxymethoxy)ethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]prop-2-en-1-ol

C20H40O7Si — CID 134887319

IUPAC(E)-3-[(4R,5S)-5-[(1R)-2-[tert-butyl(dimethyl)silyl]oxy-1-(2-methoxyethoxymethoxy)ethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]prop-2-en-1-ol
SMILESCOCCOCO[C@H](CO[Si](C)(C)C(C)(C)C)[C@H]1OC(C)(C)O[C@@H]1/C=C/CO
InChIInChI=1S/C20H40O7Si/c1-19(2,3)28(7,8)25-14-17(24-15-23-13-12-22-6)18-16(10-9-11-21)26-20(4,5)27-18/h9-10,16-18,21H,11-15H2,1-8H3/b10-9+/t16-,17-,18+/m1/s1
InChIKeySUBGKZWXTGNXQW-FYGUHAFLSA-N
MW420.62 g/mol
LogP3.08
Rot. Bonds12

About (E)-3-[(4R,5S)-5-[(1R)-2-[tert-butyl(dimethyl)silyl]oxy-1-(2-methoxyethoxymethoxy)ethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]prop-2-en-1-ol

(E)-3-[(4R,5S)-5-[(1R)-2-[tert-butyl(dimethyl)silyl]oxy-1-(2-methoxyethoxymethoxy)ethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]prop-2-en-1-ol (PubChem CID 134887319) has the molecular formula C20H40O7Si and a molecular weight of 420.62 g/mol. Its IUPAC name is (E)-3-[(4R,5S)-5-[(1R)-2-[tert-butyl(dimethyl)silyl]oxy-1-(2-methoxyethoxymethoxy)ethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]prop-2-en-1-ol.

Molecular Properties

Compound Name(E)-3-[(4R,5S)-5-[(1R)-2-[tert-butyl(dimethyl)silyl]oxy-1-(2-methoxyethoxymethoxy)ethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]prop-2-en-1-ol
PubChem CID134887319
Molecular FormulaC20H40O7Si
Molecular Weight420.62 g/mol
Exact Mass420.25
IUPAC Name(E)-3-[(4R,5S)-5-[(1R)-2-[tert-butyl(dimethyl)silyl]oxy-1-(2-methoxyethoxymethoxy)ethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]prop-2-en-1-ol
SMILESCOCCOCO[C@H](CO[Si](C)(C)C(C)(C)C)[C@H]1OC(C)(C)O[C@@H]1/C=C/CO
InChIInChI=1S/C20H40O7Si/c1-19(2,3)28(7,8)25-14-17(24-15-23-13-12-22-6)18-16(10-9-11-21)26-20(4,5)27-18/h9-10,16-18,21H,11-15H2,1-8H3/b10-9+/t16-,17-,18+/m1/s1
InChIKeySUBGKZWXTGNXQW-FYGUHAFLSA-N
XLogP3.08
TPSA75.61 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.62
LogP ≤ 53.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

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
2-(tert-Butyl-dimethyl-silanyloxy)-7-methoxymethoxy-undec-4-en-6-ol (2)
CID 24864792
(2E,6S,7S)-6-[tert-butyl(dimethyl)silyl]oxy-7-(methoxymethoxy)nona-2,8-dien-1-ol
CID 46197055
(2E,4E,8S,9S)-8-[tert-butyl(dimethyl)silyl]oxy-9-(methoxymethoxy)-2-methylundeca-2,4,10-trien-1-ol
CID 46197056
1-tert-Butyldimethylsilanyloxy)-4-(2-methoxyethoxymethoxy)hex-5-en-3-ol
CID 46894690
(4s,5s,6r,2z)-6,7-Bis[(t-butyldimethyl-silyl)oxy]-4,5-(isopropylidenedioxy)hept-2-en-1-ol
CID 56600291
(1S,4S,5R,6R)-5-[tert-butyl(dimethyl)silyl]oxy-6-methoxy-4-(methoxymethoxy)cyclohex-2-en-1-ol
CID 134836901
(E,5R,6S)-6-[tert-butyl(dimethyl)silyl]oxy-5-(methoxymethoxy)hept-2-en-1-ol
CID 134842571
(4R,5E,7S)-7-(methoxymethoxy)-7-methyl-8-tri(propan-2-yl)silyloxyocta-1,5-dien-4-ol
CID 134939182
tert-butyl-[(2R)-2-[(4S,5R)-5-[(1E,3E)-4-iodobuta-1,3-dienyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-2-(2-methoxyethoxymethoxy)ethoxy]-dimethylsilane
CID 134982499
tert-butyl-[(2R)-2-[(4S,5R)-5-[(1E,3Z)-4-iodobuta-1,3-dienyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-2-(2-methoxyethoxymethoxy)ethoxy]-dimethylsilane
CID 134983129
[(E)-3-[(4S,5S)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]prop-2-enyl] methyl carbonate
CID 135014723

Frequently Asked Questions

What is the IUPAC name of (E)-3-[(4R,5S)-5-[(1R)-2-[tert-butyl(dimethyl)silyl]oxy-1-(2-methoxyethoxymethoxy)ethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]prop-2-en-1-ol?
The IUPAC name of (E)-3-[(4R,5S)-5-[(1R)-2-[tert-butyl(dimethyl)silyl]oxy-1-(2-methoxyethoxymethoxy)ethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]prop-2-en-1-ol (CID 134887319) is (E)-3-[(4R,5S)-5-[(1R)-2-[tert-butyl(dimethyl)silyl]oxy-1-(2-methoxyethoxymethoxy)ethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]prop-2-en-1-ol.
What is the SMILES notation for (E)-3-[(4R,5S)-5-[(1R)-2-[tert-butyl(dimethyl)silyl]oxy-1-(2-methoxyethoxymethoxy)ethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]prop-2-en-1-ol?
The canonical SMILES for (E)-3-[(4R,5S)-5-[(1R)-2-[tert-butyl(dimethyl)silyl]oxy-1-(2-methoxyethoxymethoxy)ethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]prop-2-en-1-ol is COCCOCO[C@H](CO[Si](C)(C)C(C)(C)C)[C@H]1OC(C)(C)O[C@@H]1/C=C/CO.
What is the InChIKey of (E)-3-[(4R,5S)-5-[(1R)-2-[tert-butyl(dimethyl)silyl]oxy-1-(2-methoxyethoxymethoxy)ethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]prop-2-en-1-ol?
The InChIKey is SUBGKZWXTGNXQW-FYGUHAFLSA-N. The full InChI is InChI=1S/C20H40O7Si/c1-19(2,3)28(7,8)25-14-17(24-15-23-13-12-22-6)18-16(10-9-11-21)26-20(4,5)27-18/h9-10,16-18,21H,11-15H2,1-8H3/b10-9+/t16-,17-,18+/m1/s1.
What are the key properties of (E)-3-[(4R,5S)-5-[(1R)-2-[tert-butyl(dimethyl)silyl]oxy-1-(2-methoxyethoxymethoxy)ethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]prop-2-en-1-ol?
(E)-3-[(4R,5S)-5-[(1R)-2-[tert-butyl(dimethyl)silyl]oxy-1-(2-methoxyethoxymethoxy)ethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]prop-2-en-1-ol has a molecular weight of 420.62 g/mol, XLogP of 3.08, 12 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[(4R,5S)-5-[(1R)-2-[tert-butyl(dimethyl)silyl]oxy-1-(2-methoxyethoxymethoxy)ethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]prop-2-en-1-ol is sourced from PubChem (CID 134887319), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).