ethyl (2S,3S,4S)-6-[tert-butyl(dimethyl)silyl]oxy-3-hydroxy-4-phenylmethoxy-3-(phenylmethoxymethyl)-2-prop-1-en-2-ylhexanoate

C32H48O6Si — CID 10530833

IUPACethyl (2S,3S,4S)-6-[tert-butyl(dimethyl)silyl]oxy-3-hydroxy-4-phenylmethoxy-3-(phenylmethoxymethyl)-2-prop-1-en-2-ylhexanoate
SMILESC=C(C)[C@H](C(=O)OCC)[C@](O)(COCc1ccccc1)[C@H](CCO[Si](C)(C)C(C)(C)C)OCc1ccccc1
InChIInChI=1S/C32H48O6Si/c1-9-36-30(33)29(25(2)3)32(34,24-35-22-26-16-12-10-13-17-26)28(37-23-27-18-14-11-15-19-27)20-21-38-39(7,8)31(4,5)6/h10-19,28-29,34H,2,9,20-24H2,1,3-8H3/t28-,29+,32-/m0/s1
InChIKeyVZLSLMUFXTZGKM-LBRLCBGXSA-N
MW556.82 g/mol
LogP6.69
Rot. Bonds16

About ethyl (2S,3S,4S)-6-[tert-butyl(dimethyl)silyl]oxy-3-hydroxy-4-phenylmethoxy-3-(phenylmethoxymethyl)-2-prop-1-en-2-ylhexanoate

ethyl (2S,3S,4S)-6-[tert-butyl(dimethyl)silyl]oxy-3-hydroxy-4-phenylmethoxy-3-(phenylmethoxymethyl)-2-prop-1-en-2-ylhexanoate (PubChem CID 10530833) has the molecular formula C32H48O6Si and a molecular weight of 556.82 g/mol. Its IUPAC name is ethyl (2S,3S,4S)-6-[tert-butyl(dimethyl)silyl]oxy-3-hydroxy-4-phenylmethoxy-3-(phenylmethoxymethyl)-2-prop-1-en-2-ylhexanoate.

Molecular Properties

Compound Nameethyl (2S,3S,4S)-6-[tert-butyl(dimethyl)silyl]oxy-3-hydroxy-4-phenylmethoxy-3-(phenylmethoxymethyl)-2-prop-1-en-2-ylhexanoate
PubChem CID10530833
Molecular FormulaC32H48O6Si
Molecular Weight556.82 g/mol
Exact Mass556.32
IUPAC Nameethyl (2S,3S,4S)-6-[tert-butyl(dimethyl)silyl]oxy-3-hydroxy-4-phenylmethoxy-3-(phenylmethoxymethyl)-2-prop-1-en-2-ylhexanoate
SMILESC=C(C)[C@H](C(=O)OCC)[C@](O)(COCc1ccccc1)[C@H](CCO[Si](C)(C)C(C)(C)C)OCc1ccccc1
InChIInChI=1S/C32H48O6Si/c1-9-36-30(33)29(25(2)3)32(34,24-35-22-26-16-12-10-13-17-26)28(37-23-27-18-14-11-15-19-27)20-21-38-39(7,8)31(4,5)6/h10-19,28-29,34H,2,9,20-24H2,1,3-8H3/t28-,29+,32-/m0/s1
InChIKeyVZLSLMUFXTZGKM-LBRLCBGXSA-N
XLogP6.69
TPSA74.22 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds16
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500556.82
LogP ≤ 56.69
H-Bond Donors ≤ 51
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

benzyl 2-[(2R,3R)-3-[tert-butyl(dimethyl)silyl]oxyoxan-2-yl]acetate
CID 12192987
dibenzyl (S,Z)-2-(4-((tert-butyldimethylsilyl)oxy)-9-fluoronona-1,4-dien-3-yl)malonate
CID 134813817
methyl (2R)-2-[(2S,3S,4R,5R,6R)-3,5-bis[[tert-butyl(dimethyl)silyl]oxy]-4-methoxy-6-methyloxan-2-yl]-2-hydroxy-2-phenylacetate
CID 10940654
(2S,3S,5R)-5-(benzyloxy)-3-((tert-butyldimethylsilyl)oxy)-2-hexylhexadecanoic acid
CID 10348166
(3S)-3-[tert-butyl(dimethyl)silyl]oxy-4-oxo-4-phenylmethoxybutanoic acid
CID 11772114
(3R)-3-[tert-butyl(diphenyl)silyl]oxy-5-oxo-5-phenylmethoxypentanoic acid
CID 134943635
(3S,3aR,4R,6aR,8R,9bS)-8-[tert-butyl(dimethyl)silyl]oxy-3a-hydroxy-3,9-dimethyl-6-methylidene-4-phenylmethoxy-3-trimethylsilyloxy-4,5,6a,7,8,9b-hexahydroazuleno[4,5-b]furan-2-one
CID 134962459
(3S,3aR,4R,6S,6aS,8R,9bS)-8-[tert-butyl(dimethyl)silyl]oxy-3a,6-dihydroxy-3,6,9-trimethyl-4-phenylmethoxy-3-trimethylsilyloxy-4,5,6a,7,8,9b-hexahydroazuleno[4,5-b]furan-2-one
CID 139125389
methyl 3-[(2R,4E)-3-[tert-butyl(dimethyl)silyl]oxy-4-(2-phenylmethoxyethylidene)oxan-2-yl]-3-hydroxypropanoate
CID 44347070
[(2R,3R)-3-benzoyloxy-5-[tert-butyl(dimethyl)silyl]oxy-4,4-difluoro-2-hydroxy-5-oxopentyl] benzoate
CID 67727193
(2R,3R,4R)-2-fluoro-4-hydroxy-3,5-bis(phenylmethoxy)pentanoic acid
CID 175699296
(2S,3R,4R)-2-fluoro-4-hydroxy-3,5-bis(phenylmethoxy)pentanoic acid
CID 175699300

Frequently Asked Questions

What is the IUPAC name of ethyl (2S,3S,4S)-6-[tert-butyl(dimethyl)silyl]oxy-3-hydroxy-4-phenylmethoxy-3-(phenylmethoxymethyl)-2-prop-1-en-2-ylhexanoate?
The IUPAC name of ethyl (2S,3S,4S)-6-[tert-butyl(dimethyl)silyl]oxy-3-hydroxy-4-phenylmethoxy-3-(phenylmethoxymethyl)-2-prop-1-en-2-ylhexanoate (CID 10530833) is ethyl (2S,3S,4S)-6-[tert-butyl(dimethyl)silyl]oxy-3-hydroxy-4-phenylmethoxy-3-(phenylmethoxymethyl)-2-prop-1-en-2-ylhexanoate.
What is the SMILES notation for ethyl (2S,3S,4S)-6-[tert-butyl(dimethyl)silyl]oxy-3-hydroxy-4-phenylmethoxy-3-(phenylmethoxymethyl)-2-prop-1-en-2-ylhexanoate?
The canonical SMILES for ethyl (2S,3S,4S)-6-[tert-butyl(dimethyl)silyl]oxy-3-hydroxy-4-phenylmethoxy-3-(phenylmethoxymethyl)-2-prop-1-en-2-ylhexanoate is C=C(C)[C@H](C(=O)OCC)[C@](O)(COCc1ccccc1)[C@H](CCO[Si](C)(C)C(C)(C)C)OCc1ccccc1.
What is the InChIKey of ethyl (2S,3S,4S)-6-[tert-butyl(dimethyl)silyl]oxy-3-hydroxy-4-phenylmethoxy-3-(phenylmethoxymethyl)-2-prop-1-en-2-ylhexanoate?
The InChIKey is VZLSLMUFXTZGKM-LBRLCBGXSA-N. The full InChI is InChI=1S/C32H48O6Si/c1-9-36-30(33)29(25(2)3)32(34,24-35-22-26-16-12-10-13-17-26)28(37-23-27-18-14-11-15-19-27)20-21-38-39(7,8)31(4,5)6/h10-19,28-29,34H,2,9,20-24H2,1,3-8H3/t28-,29+,32-/m0/s1.
What are the key properties of ethyl (2S,3S,4S)-6-[tert-butyl(dimethyl)silyl]oxy-3-hydroxy-4-phenylmethoxy-3-(phenylmethoxymethyl)-2-prop-1-en-2-ylhexanoate?
ethyl (2S,3S,4S)-6-[tert-butyl(dimethyl)silyl]oxy-3-hydroxy-4-phenylmethoxy-3-(phenylmethoxymethyl)-2-prop-1-en-2-ylhexanoate has a molecular weight of 556.82 g/mol, XLogP of 6.69, 16 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2S,3S,4S)-6-[tert-butyl(dimethyl)silyl]oxy-3-hydroxy-4-phenylmethoxy-3-(phenylmethoxymethyl)-2-prop-1-en-2-ylhexanoate is sourced from PubChem (CID 10530833), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).