[(2R)-1-[(4S,5S)-5-ethenyl-2,2-dimethyl-1,3-dioxolan-4-yl]propan-2-yl] (3S)-3-[tert-butyl(dimethyl)silyl]oxypent-4-enoate

C21H38O5Si — CID 71474718

IUPAC[(2R)-1-[(4S,5S)-5-ethenyl-2,2-dimethyl-1,3-dioxolan-4-yl]propan-2-yl] (3S)-3-[tert-butyl(dimethyl)silyl]oxypent-4-enoate
SMILESC=C[C@H](CC(=O)O[C@H](C)C[C@@H]1OC(C)(C)O[C@H]1C=C)O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C21H38O5Si/c1-11-16(26-27(9,10)20(4,5)6)14-19(22)23-15(3)13-18-17(12-2)24-21(7,8)25-18/h11-12,15-18H,1-2,13-14H2,3-10H3/t15-,16-,17+,18+/m1/s1
InChIKeyFTVLPSMDXCGUKO-BDXSIMOUSA-N
MW398.62 g/mol
LogP4.98
Rot. Bonds9

About [(2R)-1-[(4S,5S)-5-ethenyl-2,2-dimethyl-1,3-dioxolan-4-yl]propan-2-yl] (3S)-3-[tert-butyl(dimethyl)silyl]oxypent-4-enoate

[(2R)-1-[(4S,5S)-5-ethenyl-2,2-dimethyl-1,3-dioxolan-4-yl]propan-2-yl] (3S)-3-[tert-butyl(dimethyl)silyl]oxypent-4-enoate (PubChem CID 71474718) has the molecular formula C21H38O5Si and a molecular weight of 398.62 g/mol. Its IUPAC name is [(2R)-1-[(4S,5S)-5-ethenyl-2,2-dimethyl-1,3-dioxolan-4-yl]propan-2-yl] (3S)-3-[tert-butyl(dimethyl)silyl]oxypent-4-enoate.

Molecular Properties

Compound Name[(2R)-1-[(4S,5S)-5-ethenyl-2,2-dimethyl-1,3-dioxolan-4-yl]propan-2-yl] (3S)-3-[tert-butyl(dimethyl)silyl]oxypent-4-enoate
PubChem CID71474718
Molecular FormulaC21H38O5Si
Molecular Weight398.62 g/mol
Exact Mass398.25
IUPAC Name[(2R)-1-[(4S,5S)-5-ethenyl-2,2-dimethyl-1,3-dioxolan-4-yl]propan-2-yl] (3S)-3-[tert-butyl(dimethyl)silyl]oxypent-4-enoate
SMILESC=C[C@H](CC(=O)O[C@H](C)C[C@@H]1OC(C)(C)O[C@H]1C=C)O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C21H38O5Si/c1-11-16(26-27(9,10)20(4,5)6)14-19(22)23-15(3)13-18-17(12-2)24-21(7,8)25-18/h11-12,15-18H,1-2,13-14H2,3-10H3/t15-,16-,17+,18+/m1/s1
InChIKeyFTVLPSMDXCGUKO-BDXSIMOUSA-N
XLogP4.98
TPSA53.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.62
LogP ≤ 54.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-[tert-butyl(dimethyl)silyl]oxy-1-[(4S,5S)-5-ethenyl-2,2-dimethyl-1,3-dioxolan-4-yl]ethanone
CID 11174096
1-[2-(Tert-butyldimethylsilanyloxy)ethyl]-2-(2-methoxyethoxymethoxy)but-3-enylester
CID 46894691
[(1R)-1-[(4R,5S)-5-ethenyl-2,2-dimethyl-1,3-dioxolan-4-yl]octyl] (4S)-4-[tert-butyl(dimethyl)silyl]oxyhex-5-enoate
CID 72708010
methyl (4S,5R)-5-[(1S)-1-[tert-butyl(dimethyl)silyl]oxybut-3-enyl]-2,2-dimethyl-1,3-dioxolane-4-carboxylate
CID 102587269
(3aS,5R,9S,10E,11aS)-9-[tert-butyl(dimethyl)silyl]oxy-2,2-dimethyl-5-propyl-3a,4,5,8,9,11a-hexahydro-[1,3]dioxolo[4,5-d]oxecin-7-one
CID 135022646
[(2R)-1-[(4S,5S)-5-ethenyl-2,2-dimethyl-1,3-dioxolan-4-yl]pentan-2-yl] (3S)-3-[tert-butyl(dimethyl)silyl]oxypent-4-enoate
CID 135022818
[(2R)-5-acetyloxyhept-6-en-2-yl] (3S)-3-[tert-butyl(dimethyl)silyl]oxypent-4-enoate
CID 139261291
(3aS,5R,9S,10E,11aS)-9-{[Dimethyl(2-methyl-2-propanyl)silyl]oxy}-2,2-dimethyl-5-propyl-3a,4,5,8,9,11a-hexahydro-7H-[1,3]dioxolo[4,5-d]oxecin-7-one
CID 165365157
2-[Tert-butyl(dimethyl)silyl]oxy-1-(5-ethenyl-2,2-dimethyl-1,3-dioxolan-4-yl)ethanone
CID 67043399
methyl (5Z,8Z)-9-[(4R,5S)-5-[(Z,1R)-1-[tert-butyl(dimethyl)silyl]oxynon-3-enyl]-2,2-dimethyl-1,3-dioxolan-4-yl]nona-5,8-dienoate
CID 10481862
methyl (E)-5-[(4S,5R)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]pent-4-enoate
CID 10570411
[(1R)-1-[(4R,5R)-5-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyprop-2-enyl]-2,2-dimethyl-1,3-dioxolan-4-yl]but-3-enyl] acetate
CID 11222860

Frequently Asked Questions

What is the IUPAC name of [(2R)-1-[(4S,5S)-5-ethenyl-2,2-dimethyl-1,3-dioxolan-4-yl]propan-2-yl] (3S)-3-[tert-butyl(dimethyl)silyl]oxypent-4-enoate?
The IUPAC name of [(2R)-1-[(4S,5S)-5-ethenyl-2,2-dimethyl-1,3-dioxolan-4-yl]propan-2-yl] (3S)-3-[tert-butyl(dimethyl)silyl]oxypent-4-enoate (CID 71474718) is [(2R)-1-[(4S,5S)-5-ethenyl-2,2-dimethyl-1,3-dioxolan-4-yl]propan-2-yl] (3S)-3-[tert-butyl(dimethyl)silyl]oxypent-4-enoate.
What is the SMILES notation for [(2R)-1-[(4S,5S)-5-ethenyl-2,2-dimethyl-1,3-dioxolan-4-yl]propan-2-yl] (3S)-3-[tert-butyl(dimethyl)silyl]oxypent-4-enoate?
The canonical SMILES for [(2R)-1-[(4S,5S)-5-ethenyl-2,2-dimethyl-1,3-dioxolan-4-yl]propan-2-yl] (3S)-3-[tert-butyl(dimethyl)silyl]oxypent-4-enoate is C=C[C@H](CC(=O)O[C@H](C)C[C@@H]1OC(C)(C)O[C@H]1C=C)O[Si](C)(C)C(C)(C)C.
What is the InChIKey of [(2R)-1-[(4S,5S)-5-ethenyl-2,2-dimethyl-1,3-dioxolan-4-yl]propan-2-yl] (3S)-3-[tert-butyl(dimethyl)silyl]oxypent-4-enoate?
The InChIKey is FTVLPSMDXCGUKO-BDXSIMOUSA-N. The full InChI is InChI=1S/C21H38O5Si/c1-11-16(26-27(9,10)20(4,5)6)14-19(22)23-15(3)13-18-17(12-2)24-21(7,8)25-18/h11-12,15-18H,1-2,13-14H2,3-10H3/t15-,16-,17+,18+/m1/s1.
What are the key properties of [(2R)-1-[(4S,5S)-5-ethenyl-2,2-dimethyl-1,3-dioxolan-4-yl]propan-2-yl] (3S)-3-[tert-butyl(dimethyl)silyl]oxypent-4-enoate?
[(2R)-1-[(4S,5S)-5-ethenyl-2,2-dimethyl-1,3-dioxolan-4-yl]propan-2-yl] (3S)-3-[tert-butyl(dimethyl)silyl]oxypent-4-enoate has a molecular weight of 398.62 g/mol, XLogP of 4.98, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-1-[(4S,5S)-5-ethenyl-2,2-dimethyl-1,3-dioxolan-4-yl]propan-2-yl] (3S)-3-[tert-butyl(dimethyl)silyl]oxypent-4-enoate is sourced from PubChem (CID 71474718), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).