[(2S,3R)-3-[tert-butyl(dimethyl)silyl]oxypent-4-en-2-yl] (4R,5S)-4-[tert-butyl(dimethyl)silyl]oxy-5-[(3R)-3-prop-2-enoyloxybutanoyl]oxyhexanoate

C30H56O8Si2 — CID 24770705

IUPAC[(2S,3R)-3-[tert-butyl(dimethyl)silyl]oxypent-4-en-2-yl] (4R,5S)-4-[tert-butyl(dimethyl)silyl]oxy-5-[(3R)-3-prop-2-enoyloxybutanoyl]oxyhexanoate
SMILESC=CC(=O)O[C@H](C)CC(=O)O[C@@H](C)[C@@H](CCC(=O)O[C@@H](C)[C@@H](C=C)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C30H56O8Si2/c1-16-24(37-39(12,13)29(6,7)8)22(4)35-27(32)19-18-25(38-40(14,15)30(9,10)11)23(5)36-28(33)20-21(3)34-26(31)17-2/h16-17,21-25H,1-2,18-20H2,3-15H3/t21-,22+,23+,24-,25-/m1/s1
InChIKeyCNPQQNXTXVCKMF-ZLOLNMDISA-N
MW600.94 g/mol
LogP7.10
Rot. Bonds16

About [(2S,3R)-3-[tert-butyl(dimethyl)silyl]oxypent-4-en-2-yl] (4R,5S)-4-[tert-butyl(dimethyl)silyl]oxy-5-[(3R)-3-prop-2-enoyloxybutanoyl]oxyhexanoate

[(2S,3R)-3-[tert-butyl(dimethyl)silyl]oxypent-4-en-2-yl] (4R,5S)-4-[tert-butyl(dimethyl)silyl]oxy-5-[(3R)-3-prop-2-enoyloxybutanoyl]oxyhexanoate (PubChem CID 24770705) has the molecular formula C30H56O8Si2 and a molecular weight of 600.94 g/mol. Its IUPAC name is [(2S,3R)-3-[tert-butyl(dimethyl)silyl]oxypent-4-en-2-yl] (4R,5S)-4-[tert-butyl(dimethyl)silyl]oxy-5-[(3R)-3-prop-2-enoyloxybutanoyl]oxyhexanoate.

Molecular Properties

Compound Name[(2S,3R)-3-[tert-butyl(dimethyl)silyl]oxypent-4-en-2-yl] (4R,5S)-4-[tert-butyl(dimethyl)silyl]oxy-5-[(3R)-3-prop-2-enoyloxybutanoyl]oxyhexanoate
PubChem CID24770705
Molecular FormulaC30H56O8Si2
Molecular Weight600.94 g/mol
Exact Mass600.35
IUPAC Name[(2S,3R)-3-[tert-butyl(dimethyl)silyl]oxypent-4-en-2-yl] (4R,5S)-4-[tert-butyl(dimethyl)silyl]oxy-5-[(3R)-3-prop-2-enoyloxybutanoyl]oxyhexanoate
SMILESC=CC(=O)O[C@H](C)CC(=O)O[C@@H](C)[C@@H](CCC(=O)O[C@@H](C)[C@@H](C=C)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C30H56O8Si2/c1-16-24(37-39(12,13)29(6,7)8)22(4)35-27(32)19-18-25(38-40(14,15)30(9,10)11)23(5)36-28(33)20-21(3)34-26(31)17-2/h16-17,21-25H,1-2,18-20H2,3-15H3/t21-,22+,23+,24-,25-/m1/s1
InChIKeyCNPQQNXTXVCKMF-ZLOLNMDISA-N
XLogP7.10
TPSA97.36 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds16
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500600.94
LogP ≤ 57.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

[(2R,3S,4E,6R,7S)-6,7-bis[[tert-butyl(dimethyl)silyl]oxy]-2-methyl-10-oxo-2,3,6,7,8,9-hexahydrooxecin-3-yl] (E)-but-2-enoate
CID 10553817
methyl (4R,5R)-4,6-bis[[tert-butyl(dimethyl)silyl]oxy]-3-oxo-5-prop-2-enoxyhexanoate
CID 135020644
[(2S,3R)-3-(2-methoxyethoxymethoxy)pent-4-en-2-yl] (4R,5S)-4-[tert-butyl(dimethyl)silyl]oxy-5-[(3R)-3-prop-2-enoyloxybutanoyl]oxyhexanoate
CID 135027951
(4R,7E,9R,10S,15R,16S)-15-[tert-butyl(dimethyl)silyl]oxy-9-(2-methoxyethoxymethoxy)-4,10,16-trimethyl-1,5,11-trioxacyclohexadec-7-ene-2,6,12-trione
CID 135027952
Tert-butyl 2-[acetyloxy-[5-[[tert-butyl(dimethyl)silyl]oxymethyl]-2,2-diethyl-1,3-dioxolan-4-yl]methyl]prop-2-enoate
CID 69670018
Ethyl 3,5-bis[[tert-butyl(dimethyl)silyl]oxy]hept-6-enoate
CID 85350934
ethyl (3S,5S)-3,5-bis[[tert-butyl(dimethyl)silyl]oxy]hept-6-enoate
CID 10971777
methyl (3R,5S)-5-[tert-butyl(dimethyl)silyl]oxy-3-tri(propan-2-yl)silyloxyhept-6-enoate
CID 11113064
diethyl (E,4R,5R,6R,7R)-4,5-bis[[tert-butyl(dimethyl)silyl]oxy]-6,7-dihydroxyoct-2-enedioate
CID 11813338
diethyl (E,4S,5S,6S,7S)-4,5-bis[[tert-butyl(dimethyl)silyl]oxy]-6,7-dihydroxyoct-2-enedioate
CID 14713184
methyl (E,3S,5R)-3-[tert-butyl(dimethyl)silyl]oxy-5-methoxy-7-tributylstannylhept-6-enoate
CID 50901589
methyl 2-[(2R,3R,4R)-3-acetyloxy-4-[tert-butyl(dimethyl)silyl]oxy-3,4-dihydro-2H-pyran-2-yl]acetate
CID 101185893

Frequently Asked Questions

What is the IUPAC name of [(2S,3R)-3-[tert-butyl(dimethyl)silyl]oxypent-4-en-2-yl] (4R,5S)-4-[tert-butyl(dimethyl)silyl]oxy-5-[(3R)-3-prop-2-enoyloxybutanoyl]oxyhexanoate?
The IUPAC name of [(2S,3R)-3-[tert-butyl(dimethyl)silyl]oxypent-4-en-2-yl] (4R,5S)-4-[tert-butyl(dimethyl)silyl]oxy-5-[(3R)-3-prop-2-enoyloxybutanoyl]oxyhexanoate (CID 24770705) is [(2S,3R)-3-[tert-butyl(dimethyl)silyl]oxypent-4-en-2-yl] (4R,5S)-4-[tert-butyl(dimethyl)silyl]oxy-5-[(3R)-3-prop-2-enoyloxybutanoyl]oxyhexanoate.
What is the SMILES notation for [(2S,3R)-3-[tert-butyl(dimethyl)silyl]oxypent-4-en-2-yl] (4R,5S)-4-[tert-butyl(dimethyl)silyl]oxy-5-[(3R)-3-prop-2-enoyloxybutanoyl]oxyhexanoate?
The canonical SMILES for [(2S,3R)-3-[tert-butyl(dimethyl)silyl]oxypent-4-en-2-yl] (4R,5S)-4-[tert-butyl(dimethyl)silyl]oxy-5-[(3R)-3-prop-2-enoyloxybutanoyl]oxyhexanoate is C=CC(=O)O[C@H](C)CC(=O)O[C@@H](C)[C@@H](CCC(=O)O[C@@H](C)[C@@H](C=C)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C.
What is the InChIKey of [(2S,3R)-3-[tert-butyl(dimethyl)silyl]oxypent-4-en-2-yl] (4R,5S)-4-[tert-butyl(dimethyl)silyl]oxy-5-[(3R)-3-prop-2-enoyloxybutanoyl]oxyhexanoate?
The InChIKey is CNPQQNXTXVCKMF-ZLOLNMDISA-N. The full InChI is InChI=1S/C30H56O8Si2/c1-16-24(37-39(12,13)29(6,7)8)22(4)35-27(32)19-18-25(38-40(14,15)30(9,10)11)23(5)36-28(33)20-21(3)34-26(31)17-2/h16-17,21-25H,1-2,18-20H2,3-15H3/t21-,22+,23+,24-,25-/m1/s1.
What are the key properties of [(2S,3R)-3-[tert-butyl(dimethyl)silyl]oxypent-4-en-2-yl] (4R,5S)-4-[tert-butyl(dimethyl)silyl]oxy-5-[(3R)-3-prop-2-enoyloxybutanoyl]oxyhexanoate?
[(2S,3R)-3-[tert-butyl(dimethyl)silyl]oxypent-4-en-2-yl] (4R,5S)-4-[tert-butyl(dimethyl)silyl]oxy-5-[(3R)-3-prop-2-enoyloxybutanoyl]oxyhexanoate has a molecular weight of 600.94 g/mol, XLogP of 7.10, 16 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,3R)-3-[tert-butyl(dimethyl)silyl]oxypent-4-en-2-yl] (4R,5S)-4-[tert-butyl(dimethyl)silyl]oxy-5-[(3R)-3-prop-2-enoyloxybutanoyl]oxyhexanoate is sourced from PubChem (CID 24770705), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).