diethyl (E,4S,5R,6S)-5,6-bis[[tert-butyl(dimethyl)silyl]oxy]-4-methylhept-2-enedioate

C24H48O6Si2 — CID 11060028

IUPACdiethyl (E,4S,5R,6S)-5,6-bis[[tert-butyl(dimethyl)silyl]oxy]-4-methylhept-2-enedioate
SMILESCCOC(=O)/C=C/[C@H](C)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](O[Si](C)(C)C(C)(C)C)C(=O)OCC
InChIInChI=1S/C24H48O6Si2/c1-14-27-19(25)17-16-18(3)20(29-31(10,11)23(4,5)6)21(22(26)28-15-2)30-32(12,13)24(7,8)9/h16-18,20-21H,14-15H2,1-13H3/b17-16+/t18-,20+,21-/m0/s1
InChIKeyPZUXXCZVPBDTDR-NGSFFGFOSA-N
MW488.81 g/mol
LogP6.09
Rot. Bonds11

About diethyl (E,4S,5R,6S)-5,6-bis[[tert-butyl(dimethyl)silyl]oxy]-4-methylhept-2-enedioate

diethyl (E,4S,5R,6S)-5,6-bis[[tert-butyl(dimethyl)silyl]oxy]-4-methylhept-2-enedioate (PubChem CID 11060028) has the molecular formula C24H48O6Si2 and a molecular weight of 488.81 g/mol. Its IUPAC name is diethyl (E,4S,5R,6S)-5,6-bis[[tert-butyl(dimethyl)silyl]oxy]-4-methylhept-2-enedioate.

Molecular Properties

Compound Namediethyl (E,4S,5R,6S)-5,6-bis[[tert-butyl(dimethyl)silyl]oxy]-4-methylhept-2-enedioate
PubChem CID11060028
Molecular FormulaC24H48O6Si2
Molecular Weight488.81 g/mol
Exact Mass488.30
IUPAC Namediethyl (E,4S,5R,6S)-5,6-bis[[tert-butyl(dimethyl)silyl]oxy]-4-methylhept-2-enedioate
SMILESCCOC(=O)/C=C/[C@H](C)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](O[Si](C)(C)C(C)(C)C)C(=O)OCC
InChIInChI=1S/C24H48O6Si2/c1-14-27-19(25)17-16-18(3)20(29-31(10,11)23(4,5)6)21(22(26)28-15-2)30-32(12,13)24(7,8)9/h16-18,20-21H,14-15H2,1-13H3/b17-16+/t18-,20+,21-/m0/s1
InChIKeyPZUXXCZVPBDTDR-NGSFFGFOSA-N
XLogP6.09
TPSA71.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500488.81
LogP ≤ 56.09
H-Bond Donors ≤ 50
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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Related Compounds

ethyl (E,5S,6R)-5,7-bis[[tert-butyl(dimethyl)silyl]oxy]-6-methylhept-2-enoate
CID 11080521
ethyl (2Z,4E,6R,7S)-7,9-bis[[tert-butyl(dimethyl)silyl]oxy]-6-methylnona-2,4-dienoate
CID 11619467
tert-butyl (E,5S,6S)-5-[tert-butyl(dimethyl)silyl]oxy-6-methyl-7-oxohept-2-enoate
CID 15384703
[(2S,4Z,6R)-2-[(2R)-1-[tert-butyl(dimethyl)silyl]oxypropan-2-yl]-5-methyl-8-oxo-2,3,6,7-tetrahydrooxocin-6-yl] acetate
CID 101340982
[(1S,5S,6R)-6-[tert-butyl(dimethyl)silyl]oxy-5-methoxy-4-oxocyclohex-2-en-1-yl] acetate
CID 102288158
(E,3R,4R)-4-methyl-6-(6-oxo-2,3-dihydropyran-2-yl)-3,4-bis(triethylsilyloxy)hex-5-enal
CID 134832154
ethyl (E,4S,5S,6S)-5,7-bis[[tert-butyl(dimethyl)silyl]oxy]-4,6-dimethylhept-2-enoate
CID 134845345
methyl (Z,4S,5R,6S)-5,7-bis[[tert-butyl(dimethyl)silyl]oxy]-2,4,6-trimethylhept-2-enoate
CID 134886737
[(3S,4Z,7S,8R,12R)-12-[(Z)-but-2-en-2-yl]-8-[tert-butyl(dimethyl)silyl]oxy-3-methyl-2,6-dioxo-5-trimethylsilyl-1-oxacyclododec-4-en-9-yn-7-yl] 3-methylbutanoate
CID 138975803
[(3S,4E,7S,8R,9E,12R)-12-[(Z)-but-2-en-2-yl]-8-[tert-butyl(dimethyl)silyl]oxy-3,9-dimethyl-2,6-dioxo-1-oxacyclododeca-4,9-dien-7-yl] 3-methylbutanoate
CID 138975804
(3E,5E,8S,9E,11S,12R,13E,15E,18S)-8-[tert-butyl(dimethyl)silyl]oxy-18-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-3-[[tert-butyl(dimethyl)silyl]oxymethyl]-11-ethyl-9,13,15-trimethyl-12-triethylsilyloxy-1-oxacyclooctadeca-3,5,9,13,15-pentaen-2-one
CID 138977538
[(2Z,4R,5S,6S)-5-[tert-butyl(dimethyl)silyl]oxy-6-methoxy-2,4-dimethylocta-2,7-dienyl] (2E)-hepta-2,6-dienoate
CID 11166128

Frequently Asked Questions

What is the IUPAC name of diethyl (E,4S,5R,6S)-5,6-bis[[tert-butyl(dimethyl)silyl]oxy]-4-methylhept-2-enedioate?
The IUPAC name of diethyl (E,4S,5R,6S)-5,6-bis[[tert-butyl(dimethyl)silyl]oxy]-4-methylhept-2-enedioate (CID 11060028) is diethyl (E,4S,5R,6S)-5,6-bis[[tert-butyl(dimethyl)silyl]oxy]-4-methylhept-2-enedioate.
What is the SMILES notation for diethyl (E,4S,5R,6S)-5,6-bis[[tert-butyl(dimethyl)silyl]oxy]-4-methylhept-2-enedioate?
The canonical SMILES for diethyl (E,4S,5R,6S)-5,6-bis[[tert-butyl(dimethyl)silyl]oxy]-4-methylhept-2-enedioate is CCOC(=O)/C=C/[C@H](C)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](O[Si](C)(C)C(C)(C)C)C(=O)OCC.
What is the InChIKey of diethyl (E,4S,5R,6S)-5,6-bis[[tert-butyl(dimethyl)silyl]oxy]-4-methylhept-2-enedioate?
The InChIKey is PZUXXCZVPBDTDR-NGSFFGFOSA-N. The full InChI is InChI=1S/C24H48O6Si2/c1-14-27-19(25)17-16-18(3)20(29-31(10,11)23(4,5)6)21(22(26)28-15-2)30-32(12,13)24(7,8)9/h16-18,20-21H,14-15H2,1-13H3/b17-16+/t18-,20+,21-/m0/s1.
What are the key properties of diethyl (E,4S,5R,6S)-5,6-bis[[tert-butyl(dimethyl)silyl]oxy]-4-methylhept-2-enedioate?
diethyl (E,4S,5R,6S)-5,6-bis[[tert-butyl(dimethyl)silyl]oxy]-4-methylhept-2-enedioate has a molecular weight of 488.81 g/mol, XLogP of 6.09, 11 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl (E,4S,5R,6S)-5,6-bis[[tert-butyl(dimethyl)silyl]oxy]-4-methylhept-2-enedioate is sourced from PubChem (CID 11060028), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).