diethyl (4S,5S)-4,5-bis[[tert-butyl(dimethyl)silyl]oxy]-3,6-bis(ethenyl)octanedioate

C28H54O6Si2 — CID 11191986

IUPACdiethyl (4S,5S)-4,5-bis[[tert-butyl(dimethyl)silyl]oxy]-3,6-bis(ethenyl)octanedioate
SMILESC=CC(CC(=O)OCC)[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](O[Si](C)(C)C(C)(C)C)C(C=C)CC(=O)OCC
InChIInChI=1S/C28H54O6Si2/c1-15-21(19-23(29)31-17-3)25(33-35(11,12)27(5,6)7)26(34-36(13,14)28(8,9)10)22(16-2)20-24(30)32-18-4/h15-16,21-22,25-26H,1-2,17-20H2,3-14H3/t21?,22?,25-,26-/m0/s1
InChIKeySRXOIFLTSKLIPF-TZYVOJFLSA-N
MW542.91 g/mol
LogP7.28
Rot. Bonds15

About diethyl (4S,5S)-4,5-bis[[tert-butyl(dimethyl)silyl]oxy]-3,6-bis(ethenyl)octanedioate

diethyl (4S,5S)-4,5-bis[[tert-butyl(dimethyl)silyl]oxy]-3,6-bis(ethenyl)octanedioate (PubChem CID 11191986) has the molecular formula C28H54O6Si2 and a molecular weight of 542.91 g/mol. Its IUPAC name is diethyl (4S,5S)-4,5-bis[[tert-butyl(dimethyl)silyl]oxy]-3,6-bis(ethenyl)octanedioate.

Molecular Properties

Compound Namediethyl (4S,5S)-4,5-bis[[tert-butyl(dimethyl)silyl]oxy]-3,6-bis(ethenyl)octanedioate
PubChem CID11191986
Molecular FormulaC28H54O6Si2
Molecular Weight542.91 g/mol
Exact Mass542.35
IUPAC Namediethyl (4S,5S)-4,5-bis[[tert-butyl(dimethyl)silyl]oxy]-3,6-bis(ethenyl)octanedioate
SMILESC=CC(CC(=O)OCC)[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](O[Si](C)(C)C(C)(C)C)C(C=C)CC(=O)OCC
InChIInChI=1S/C28H54O6Si2/c1-15-21(19-23(29)31-17-3)25(33-35(11,12)27(5,6)7)26(34-36(13,14)28(8,9)10)22(16-2)20-24(30)32-18-4/h15-16,21-22,25-26H,1-2,17-20H2,3-14H3/t21?,22?,25-,26-/m0/s1
InChIKeySRXOIFLTSKLIPF-TZYVOJFLSA-N
XLogP7.28
TPSA71.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds15
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500542.91
LogP ≤ 57.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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

3-[2,3-Bis(trimethylsilyloxy)propyl]-5-dec-9-enyloxolan-2-one
CID 162820168
Methyl (5S,6R)-5,6-bis((tert-butyldimethylsilyl)oxy)oct-7-enoate
CID 23730578
(4R,6S,7S,8R,12R)-12-ethyl-7-methyl-4-[(E)-2-tributylstannylethenyl]-6-triethylsilyloxy-8-tri(propan-2-yl)silyloxy-oxacyclododecan-2-one
CID 10941869
methyl (3R,5S,6S,7R)-6-methyl-11-oxo-3-[(E)-2-tributylstannylethenyl]-5-triethylsilyloxy-7-tri(propan-2-yl)silyloxyundecanoate
CID 11768053
(6S,7S,9E,12R)-6-[tert-butyl(dimethyl)silyl]oxy-7,9-dimethyl-12-[(2S)-4-oxopentan-2-yl]-1-oxacyclododec-9-en-2-one
CID 12000578
ethyl (4S)-4-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]hex-5-enoate
CID 12170568
Ethyl 5,6-bis[[tert-butyl(dimethyl)silyl]oxy]oct-7-enoate
CID 101937869
(4S,6S)-4-methyl-6-((4R,6E,8S,10E,12S,14E,16S)-4,8,12,16-tetrakis((triethylsilyl)oxy)nonadeca-6,10,14,18-tetraen-1-yl)tetrahydro-2H-pyran-2-one
CID 102497065
[(4R,5S,7E,9R,10R,12R)-10,12-bis[[tert-butyl(dimethyl)silyl]oxy]-5,7,9-trimethyltrideca-1,7-dien-4-yl] (5S)-6,8-dimethyl-5-triethylsilyloxynon-8-enoate
CID 134867137
(4S,5R)-4-[[(2R,3S,6R)-6-[(2S)-2-[tert-butyl(dimethyl)silyl]oxypent-4-en-2-yl]-3-methoxy-3-methyloxan-2-yl]methyl]-5-[(1R,2S)-1-(methoxymethoxy)-2-methylbut-3-enyl]oxolan-2-one
CID 134951435
[(1R,6S)-4,6-dimethylcyclohex-3-en-1-yl] (5S)-6,8-dimethyl-5-triethylsilyloxynon-8-enoate
CID 135009086
(4S,5R)-5-[(1R,2S)-1-(methoxymethoxy)-2-methylbut-3-enyl]-4-[[(2R,3R,6R)-6-[(2S)-2-methoxypent-4-en-2-yl]-3-methyl-3-triethylsilyloxyoxan-2-yl]methyl]oxolan-2-one
CID 135025521

Frequently Asked Questions

What is the IUPAC name of diethyl (4S,5S)-4,5-bis[[tert-butyl(dimethyl)silyl]oxy]-3,6-bis(ethenyl)octanedioate?
The IUPAC name of diethyl (4S,5S)-4,5-bis[[tert-butyl(dimethyl)silyl]oxy]-3,6-bis(ethenyl)octanedioate (CID 11191986) is diethyl (4S,5S)-4,5-bis[[tert-butyl(dimethyl)silyl]oxy]-3,6-bis(ethenyl)octanedioate.
What is the SMILES notation for diethyl (4S,5S)-4,5-bis[[tert-butyl(dimethyl)silyl]oxy]-3,6-bis(ethenyl)octanedioate?
The canonical SMILES for diethyl (4S,5S)-4,5-bis[[tert-butyl(dimethyl)silyl]oxy]-3,6-bis(ethenyl)octanedioate is C=CC(CC(=O)OCC)[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](O[Si](C)(C)C(C)(C)C)C(C=C)CC(=O)OCC.
What is the InChIKey of diethyl (4S,5S)-4,5-bis[[tert-butyl(dimethyl)silyl]oxy]-3,6-bis(ethenyl)octanedioate?
The InChIKey is SRXOIFLTSKLIPF-TZYVOJFLSA-N. The full InChI is InChI=1S/C28H54O6Si2/c1-15-21(19-23(29)31-17-3)25(33-35(11,12)27(5,6)7)26(34-36(13,14)28(8,9)10)22(16-2)20-24(30)32-18-4/h15-16,21-22,25-26H,1-2,17-20H2,3-14H3/t21?,22?,25-,26-/m0/s1.
What are the key properties of diethyl (4S,5S)-4,5-bis[[tert-butyl(dimethyl)silyl]oxy]-3,6-bis(ethenyl)octanedioate?
diethyl (4S,5S)-4,5-bis[[tert-butyl(dimethyl)silyl]oxy]-3,6-bis(ethenyl)octanedioate has a molecular weight of 542.91 g/mol, XLogP of 7.28, 15 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl (4S,5S)-4,5-bis[[tert-butyl(dimethyl)silyl]oxy]-3,6-bis(ethenyl)octanedioate is sourced from PubChem (CID 11191986), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).