ethyl (E)-4-[(2S,3R,6S)-6-[[tert-butyl(diphenyl)silyl]oxymethyl]-3-hydroxy-3-methyloxan-2-yl]-2-methylbut-2-enoate

C30H42O5Si — CID 51039490

IUPACethyl (E)-4-[(2S,3R,6S)-6-[[tert-butyl(diphenyl)silyl]oxymethyl]-3-hydroxy-3-methyloxan-2-yl]-2-methylbut-2-enoate
SMILESCCOC(=O)/C(C)=C/C[C@@H]1O[C@H](CO[Si](c2ccccc2)(c2ccccc2)C(C)(C)C)CC[C@@]1(C)O
InChIInChI=1S/C30H42O5Si/c1-7-33-28(31)23(2)18-19-27-30(6,32)21-20-24(35-27)22-34-36(29(3,4)5,25-14-10-8-11-15-25)26-16-12-9-13-17-26/h8-18,24,27,32H,7,19-22H2,1-6H3/b23-18+/t24-,27-,30+/m0/s1
InChIKeySABUQYSXDNSPIJ-IYYGVYDXSA-N
MW510.75 g/mol
LogP4.76
Rot. Bonds9

About ethyl (E)-4-[(2S,3R,6S)-6-[[tert-butyl(diphenyl)silyl]oxymethyl]-3-hydroxy-3-methyloxan-2-yl]-2-methylbut-2-enoate

ethyl (E)-4-[(2S,3R,6S)-6-[[tert-butyl(diphenyl)silyl]oxymethyl]-3-hydroxy-3-methyloxan-2-yl]-2-methylbut-2-enoate (PubChem CID 51039490) has the molecular formula C30H42O5Si and a molecular weight of 510.75 g/mol. Its IUPAC name is ethyl (E)-4-[(2S,3R,6S)-6-[[tert-butyl(diphenyl)silyl]oxymethyl]-3-hydroxy-3-methyloxan-2-yl]-2-methylbut-2-enoate.

Molecular Properties

Compound Nameethyl (E)-4-[(2S,3R,6S)-6-[[tert-butyl(diphenyl)silyl]oxymethyl]-3-hydroxy-3-methyloxan-2-yl]-2-methylbut-2-enoate
PubChem CID51039490
Molecular FormulaC30H42O5Si
Molecular Weight510.75 g/mol
Exact Mass510.28
IUPAC Nameethyl (E)-4-[(2S,3R,6S)-6-[[tert-butyl(diphenyl)silyl]oxymethyl]-3-hydroxy-3-methyloxan-2-yl]-2-methylbut-2-enoate
SMILESCCOC(=O)/C(C)=C/C[C@@H]1O[C@H](CO[Si](c2ccccc2)(c2ccccc2)C(C)(C)C)CC[C@@]1(C)O
InChIInChI=1S/C30H42O5Si/c1-7-33-28(31)23(2)18-19-27-30(6,32)21-20-24(35-27)22-34-36(29(3,4)5,25-14-10-8-11-15-25)26-16-12-9-13-17-26/h8-18,24,27,32H,7,19-22H2,1-6H3/b23-18+/t24-,27-,30+/m0/s1
InChIKeySABUQYSXDNSPIJ-IYYGVYDXSA-N
XLogP4.76
TPSA64.99 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500510.75
LogP ≤ 54.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Launch Full Analysis

Related Compounds

(2R)-5-[[tert-butyl(diphenyl)silyl]oxymethyl]oxolane-2-carboxylic acid
CID 66663469
ethyl (6S)-7-[tert-butyl(diphenyl)silyl]oxy-2,6-dimethylhept-2-enoate
CID 90724731
[(3R,7S)-7-[[tert-butyl(diphenyl)silyl]oxymethyl]-3-hydroxy-3-methyloxepan-2-yl] benzoate
CID 71171700
[(2R,5S)-5-[[tert-butyl(diphenyl)silyl]oxymethyl]oxolan-2-yl]methanol
CID 10981523
ethyl (E,4R)-4-[tert-butyl(diphenyl)silyl]oxy-2-methylpent-2-enoate
CID 11153695
cis-ethyl (1R,2R)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]cyclopropane-1-carboxylate
CID 131735737
[(2R,5R)-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-2-methyloxolan-2-yl]methanol
CID 16736190
ethyl 3-bromo-4-[1-[[tert-butyl(diphenyl)silyl]oxymethyl]cyclopropyl]-2-oxobutanoate
CID 155592367
4-O-tert-butyl 2-O-ethyl (6S)-6-[[tert-butyl(diphenyl)silyl]oxymethyl]morpholine-2,4-dicarboxylate
CID 140876036
2-[(2S,3R,5S)-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-3-fluoro-3-methyloxolan-2-yl]acetic acid
CID 172751639
ethyl (2E,4E)-6-[tert-butyl(diphenyl)silyl]oxy-2-fluoro-4-methylhexa-2,4-dienoate
CID 10741121
tert-butyl-[[(2S,5S)-5-[(Z)-2-iodoethenyl]oxolan-2-yl]methoxy]-diphenylsilane
CID 57408148

Frequently Asked Questions

What is the IUPAC name of ethyl (E)-4-[(2S,3R,6S)-6-[[tert-butyl(diphenyl)silyl]oxymethyl]-3-hydroxy-3-methyloxan-2-yl]-2-methylbut-2-enoate?
The IUPAC name of ethyl (E)-4-[(2S,3R,6S)-6-[[tert-butyl(diphenyl)silyl]oxymethyl]-3-hydroxy-3-methyloxan-2-yl]-2-methylbut-2-enoate (CID 51039490) is ethyl (E)-4-[(2S,3R,6S)-6-[[tert-butyl(diphenyl)silyl]oxymethyl]-3-hydroxy-3-methyloxan-2-yl]-2-methylbut-2-enoate.
What is the SMILES notation for ethyl (E)-4-[(2S,3R,6S)-6-[[tert-butyl(diphenyl)silyl]oxymethyl]-3-hydroxy-3-methyloxan-2-yl]-2-methylbut-2-enoate?
The canonical SMILES for ethyl (E)-4-[(2S,3R,6S)-6-[[tert-butyl(diphenyl)silyl]oxymethyl]-3-hydroxy-3-methyloxan-2-yl]-2-methylbut-2-enoate is CCOC(=O)/C(C)=C/C[C@@H]1O[C@H](CO[Si](c2ccccc2)(c2ccccc2)C(C)(C)C)CC[C@@]1(C)O.
What is the InChIKey of ethyl (E)-4-[(2S,3R,6S)-6-[[tert-butyl(diphenyl)silyl]oxymethyl]-3-hydroxy-3-methyloxan-2-yl]-2-methylbut-2-enoate?
The InChIKey is SABUQYSXDNSPIJ-IYYGVYDXSA-N. The full InChI is InChI=1S/C30H42O5Si/c1-7-33-28(31)23(2)18-19-27-30(6,32)21-20-24(35-27)22-34-36(29(3,4)5,25-14-10-8-11-15-25)26-16-12-9-13-17-26/h8-18,24,27,32H,7,19-22H2,1-6H3/b23-18+/t24-,27-,30+/m0/s1.
What are the key properties of ethyl (E)-4-[(2S,3R,6S)-6-[[tert-butyl(diphenyl)silyl]oxymethyl]-3-hydroxy-3-methyloxan-2-yl]-2-methylbut-2-enoate?
ethyl (E)-4-[(2S,3R,6S)-6-[[tert-butyl(diphenyl)silyl]oxymethyl]-3-hydroxy-3-methyloxan-2-yl]-2-methylbut-2-enoate has a molecular weight of 510.75 g/mol, XLogP of 4.76, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (E)-4-[(2S,3R,6S)-6-[[tert-butyl(diphenyl)silyl]oxymethyl]-3-hydroxy-3-methyloxan-2-yl]-2-methylbut-2-enoate is sourced from PubChem (CID 51039490), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).