3-[(4R,5R)-5-[(E,4S,5S)-4-[tert-butyl(dimethyl)silyl]oxy-5-(methoxymethoxy)undec-1-enyl]-2,2-dimethyl-1,3-dioxolan-4-yl]propanoic acid

C27H52O7Si — CID 11443744

IUPAC3-[(4R,5R)-5-[(E,4S,5S)-4-[tert-butyl(dimethyl)silyl]oxy-5-(methoxymethoxy)undec-1-enyl]-2,2-dimethyl-1,3-dioxolan-4-yl]propanoic acid
SMILESCCCCCC[C@H](OCOC)[C@H](C/C=C/[C@H]1OC(C)(C)O[C@@H]1CCC(=O)O)O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C27H52O7Si/c1-10-11-12-13-15-21(31-20-30-7)24(34-35(8,9)26(2,3)4)17-14-16-22-23(18-19-25(28)29)33-27(5,6)32-22/h14,16,21-24H,10-13,15,17-20H2,1-9H3,(H,28,29)/b16-14+/t21-,22+,23+,24-/m0/s1
InChIKeyRJWUYIFUGDOIQA-HURQEWJCSA-N
MW516.79 g/mol
LogP6.67
Rot. Bonds17

About 3-[(4R,5R)-5-[(E,4S,5S)-4-[tert-butyl(dimethyl)silyl]oxy-5-(methoxymethoxy)undec-1-enyl]-2,2-dimethyl-1,3-dioxolan-4-yl]propanoic acid

3-[(4R,5R)-5-[(E,4S,5S)-4-[tert-butyl(dimethyl)silyl]oxy-5-(methoxymethoxy)undec-1-enyl]-2,2-dimethyl-1,3-dioxolan-4-yl]propanoic acid (PubChem CID 11443744) has the molecular formula C27H52O7Si and a molecular weight of 516.79 g/mol. Its IUPAC name is 3-[(4R,5R)-5-[(E,4S,5S)-4-[tert-butyl(dimethyl)silyl]oxy-5-(methoxymethoxy)undec-1-enyl]-2,2-dimethyl-1,3-dioxolan-4-yl]propanoic acid.

Molecular Properties

Compound Name3-[(4R,5R)-5-[(E,4S,5S)-4-[tert-butyl(dimethyl)silyl]oxy-5-(methoxymethoxy)undec-1-enyl]-2,2-dimethyl-1,3-dioxolan-4-yl]propanoic acid
PubChem CID11443744
Molecular FormulaC27H52O7Si
Molecular Weight516.79 g/mol
Exact Mass516.35
IUPAC Name3-[(4R,5R)-5-[(E,4S,5S)-4-[tert-butyl(dimethyl)silyl]oxy-5-(methoxymethoxy)undec-1-enyl]-2,2-dimethyl-1,3-dioxolan-4-yl]propanoic acid
SMILESCCCCCC[C@H](OCOC)[C@H](C/C=C/[C@H]1OC(C)(C)O[C@@H]1CCC(=O)O)O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C27H52O7Si/c1-10-11-12-13-15-21(31-20-30-7)24(34-35(8,9)26(2,3)4)17-14-16-22-23(18-19-25(28)29)33-27(5,6)32-22/h14,16,21-24H,10-13,15,17-20H2,1-9H3,(H,28,29)/b16-14+/t21-,22+,23+,24-/m0/s1
InChIKeyRJWUYIFUGDOIQA-HURQEWJCSA-N
XLogP6.67
TPSA83.45 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds17
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500516.79
LogP ≤ 56.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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

(3aR,8S,10E,11aR)-8-[(1S)-1-(methoxymethoxy)heptyl]-2,2-dimethyl-3a,4,5,8,9,11a-hexahydro-[1,3]dioxolo[4,5-e]oxecin-6-one
CID 11199976
3-[(4R,5R)-5-[(E,4S,5S)-4-hydroxy-5-(methoxymethoxy)undec-1-enyl]-2,2-dimethyl-1,3-dioxolan-4-yl]propanoic acid
CID 11211807
(3aR,8S,10Z,11aR)-8-[(1S)-1-(methoxymethoxy)heptyl]-2,2-dimethyl-3a,4,5,8,9,11a-hexahydro-[1,3]dioxolo[4,5-e]oxecin-6-one
CID 11545476
methyl 3-[(4R,5R)-5-[(E,4S,5S)-4-[tert-butyl(dimethyl)silyl]oxy-5-(methoxymethoxy)undec-1-enyl]-2,2-dimethyl-1,3-dioxolan-4-yl]propanoate
CID 11785884
(3aR,8S,11aR)-8-[(1S)-1-(methoxymethoxy)heptyl]-2,2-dimethyl-3a,4,5,8,9,11a-hexahydro-[1,3]dioxolo[4,5-e]oxecin-6-one
CID 134974587
(3aR,4R,9S,10E,11aS)-9-[tert-butyl(dimethyl)silyl]oxy-4-heptyl-2,2-dimethyl-3a,4,7,8,9,11a-hexahydro-[1,3]dioxolo[4,5-c]oxecin-6-one
CID 135023110
[(2S,3R)-3-(2-methoxyethoxymethoxy)pent-4-en-2-yl] (4R,5S)-4-[tert-butyl(dimethyl)silyl]oxy-5-hydroxyhexanoate
CID 135028262
(3aR,8S,10E,11aR)-8-[(1S)-1-hydroxyheptyl]-2,2-dimethyl-3a,4,5,8,9,11a-hexahydro-[1,3]dioxolo[4,5-e]oxecin-6-one
CID 12016595
dimethyl (Z)-2-[(4S,5R)-5-[(1S)-1-[tert-butyl(dimethyl)silyl]oxybutyl]-2,2-dimethyl-1,3-dioxolan-4-yl]but-2-enedioate
CID 58409716
dimethyl (Z)-2-[(4S,5R)-5-[(1S)-1-[tert-butyl(dimethyl)silyl]oxyoctyl]-2,2-dimethyl-1,3-dioxolan-4-yl]but-2-enedioate
CID 67083414
Dimethyl 2-[5-[1-[tert-butyl(dimethyl)silyl]oxyoctyl]-2,2-dimethyl-1,3-dioxolan-4-yl]but-2-enedioate
CID 67083415
Methyl Rac-(Z4S,5R,6S)-6-(tert-butyldimethylsilyloxy)-4,5-(dimethylmethylenedioxy)-3-(methoxycarbonyl)-2-tridecenoate
CID 87261881

Frequently Asked Questions

What is the IUPAC name of 3-[(4R,5R)-5-[(E,4S,5S)-4-[tert-butyl(dimethyl)silyl]oxy-5-(methoxymethoxy)undec-1-enyl]-2,2-dimethyl-1,3-dioxolan-4-yl]propanoic acid?
The IUPAC name of 3-[(4R,5R)-5-[(E,4S,5S)-4-[tert-butyl(dimethyl)silyl]oxy-5-(methoxymethoxy)undec-1-enyl]-2,2-dimethyl-1,3-dioxolan-4-yl]propanoic acid (CID 11443744) is 3-[(4R,5R)-5-[(E,4S,5S)-4-[tert-butyl(dimethyl)silyl]oxy-5-(methoxymethoxy)undec-1-enyl]-2,2-dimethyl-1,3-dioxolan-4-yl]propanoic acid.
What is the SMILES notation for 3-[(4R,5R)-5-[(E,4S,5S)-4-[tert-butyl(dimethyl)silyl]oxy-5-(methoxymethoxy)undec-1-enyl]-2,2-dimethyl-1,3-dioxolan-4-yl]propanoic acid?
The canonical SMILES for 3-[(4R,5R)-5-[(E,4S,5S)-4-[tert-butyl(dimethyl)silyl]oxy-5-(methoxymethoxy)undec-1-enyl]-2,2-dimethyl-1,3-dioxolan-4-yl]propanoic acid is CCCCCC[C@H](OCOC)[C@H](C/C=C/[C@H]1OC(C)(C)O[C@@H]1CCC(=O)O)O[Si](C)(C)C(C)(C)C.
What is the InChIKey of 3-[(4R,5R)-5-[(E,4S,5S)-4-[tert-butyl(dimethyl)silyl]oxy-5-(methoxymethoxy)undec-1-enyl]-2,2-dimethyl-1,3-dioxolan-4-yl]propanoic acid?
The InChIKey is RJWUYIFUGDOIQA-HURQEWJCSA-N. The full InChI is InChI=1S/C27H52O7Si/c1-10-11-12-13-15-21(31-20-30-7)24(34-35(8,9)26(2,3)4)17-14-16-22-23(18-19-25(28)29)33-27(5,6)32-22/h14,16,21-24H,10-13,15,17-20H2,1-9H3,(H,28,29)/b16-14+/t21-,22+,23+,24-/m0/s1.
What are the key properties of 3-[(4R,5R)-5-[(E,4S,5S)-4-[tert-butyl(dimethyl)silyl]oxy-5-(methoxymethoxy)undec-1-enyl]-2,2-dimethyl-1,3-dioxolan-4-yl]propanoic acid?
3-[(4R,5R)-5-[(E,4S,5S)-4-[tert-butyl(dimethyl)silyl]oxy-5-(methoxymethoxy)undec-1-enyl]-2,2-dimethyl-1,3-dioxolan-4-yl]propanoic acid has a molecular weight of 516.79 g/mol, XLogP of 6.67, 17 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4R,5R)-5-[(E,4S,5S)-4-[tert-butyl(dimethyl)silyl]oxy-5-(methoxymethoxy)undec-1-enyl]-2,2-dimethyl-1,3-dioxolan-4-yl]propanoic acid is sourced from PubChem (CID 11443744), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).