(Z,2R,7R)-8-[tert-butyl(diphenyl)silyl]oxy-7-hydroxy-2-(phenylmethoxymethoxy)oct-4-enoic acid

C32H40O6Si — CID 11038911

IUPAC(Z,2R,7R)-8-[tert-butyl(diphenyl)silyl]oxy-7-hydroxy-2-(phenylmethoxymethoxy)oct-4-enoic acid
SMILESCC(C)(C)[Si](OC[C@H](O)C/C=C\C[C@@H](OCOCc1ccccc1)C(=O)O)(c1ccccc1)c1ccccc1
InChIInChI=1S/C32H40O6Si/c1-32(2,3)39(28-18-9-5-10-19-28,29-20-11-6-12-21-29)38-24-27(33)17-13-14-22-30(31(34)35)37-25-36-23-26-15-7-4-8-16-26/h4-16,18-21,27,30,33H,17,22-25H2,1-3H3,(H,34,35)/b14-13-/t27-,30-/m1/s1
InChIKeySEMIYBCUWAZDPG-RTHRXZRESA-N
MW548.75 g/mol
LogP4.90
Rot. Bonds15

About (Z,2R,7R)-8-[tert-butyl(diphenyl)silyl]oxy-7-hydroxy-2-(phenylmethoxymethoxy)oct-4-enoic acid

(Z,2R,7R)-8-[tert-butyl(diphenyl)silyl]oxy-7-hydroxy-2-(phenylmethoxymethoxy)oct-4-enoic acid (PubChem CID 11038911) has the molecular formula C32H40O6Si and a molecular weight of 548.75 g/mol. Its IUPAC name is (Z,2R,7R)-8-[tert-butyl(diphenyl)silyl]oxy-7-hydroxy-2-(phenylmethoxymethoxy)oct-4-enoic acid.

Molecular Properties

Compound Name(Z,2R,7R)-8-[tert-butyl(diphenyl)silyl]oxy-7-hydroxy-2-(phenylmethoxymethoxy)oct-4-enoic acid
PubChem CID11038911
Molecular FormulaC32H40O6Si
Molecular Weight548.75 g/mol
Exact Mass548.26
IUPAC Name(Z,2R,7R)-8-[tert-butyl(diphenyl)silyl]oxy-7-hydroxy-2-(phenylmethoxymethoxy)oct-4-enoic acid
SMILESCC(C)(C)[Si](OC[C@H](O)C/C=C\C[C@@H](OCOCc1ccccc1)C(=O)O)(c1ccccc1)c1ccccc1
InChIInChI=1S/C32H40O6Si/c1-32(2,3)39(28-18-9-5-10-19-28,29-20-11-6-12-21-29)38-24-27(33)17-13-14-22-30(31(34)35)37-25-36-23-26-15-7-4-8-16-26/h4-16,18-21,27,30,33H,17,22-25H2,1-3H3,(H,34,35)/b14-13-/t27-,30-/m1/s1
InChIKeySEMIYBCUWAZDPG-RTHRXZRESA-N
XLogP4.90
TPSA85.22 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds15
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500548.75
LogP ≤ 54.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

methyl (3S,4S)-5-[tert-butyl(diphenyl)silyl]oxy-3-methyl-4-(phenylmethoxymethoxy)pentanoate
CID 11081908
(2S)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-3-phenylmethoxypropanal
CID 11201317
methyl (2S,3S,4S)-2-benzyl-5-[tert-butyl(diphenyl)silyl]oxy-3-methyl-4-(phenylmethoxymethoxy)pentanoate
CID 11082622
1-[tert-butyl(diphenyl)silyl]oxy-5-phenylmethoxypentan-2-ol
CID 11762130
[(2R,3S,5R,7S,9S,10S)-11-[tert-butyl(diphenyl)silyl]oxy-2-hydroxy-3,5,7,9-tetramethyl-10-(phenylmethoxymethoxy)undecyl] 2,2-dimethylpropanoate
CID 11468214
benzyl N-[(2R)-3-[tert-butyl(diphenyl)silyl]oxy-2-hydroxypropyl]carbamate
CID 171482171
benzyl N-[3-[tert-butyl(diphenyl)silyl]oxy-2-hydroxypropyl]carbamate
CID 169099958
(2R,5R)-1,6-bis[[tert-butyl(diphenyl)silyl]oxy]hexane-2,5-diol
CID 10746539
tert-butyl (2R,3S)-3-[[tert-butyl(diphenyl)silyl]oxymethyl]-2-methyl-4-(phenylmethoxymethoxy)butanoate
CID 100990271
(2S,3R)-1-[tert-butyl(diphenyl)silyl]oxy-3-fluoro-4-phenylmethoxybutan-2-ol
CID 140879334
(2S)-3-[tert-butyl(diphenyl)silyl]oxy-2-phenylmethoxypropanal
CID 101456152
(3R,5S,7S,8S)-9-[tert-butyl(diphenyl)silyl]oxy-3,5,7-trimethyl-8-(phenylmethoxymethoxy)nonan-1-ol
CID 101267153

Frequently Asked Questions

What is the IUPAC name of (Z,2R,7R)-8-[tert-butyl(diphenyl)silyl]oxy-7-hydroxy-2-(phenylmethoxymethoxy)oct-4-enoic acid?
The IUPAC name of (Z,2R,7R)-8-[tert-butyl(diphenyl)silyl]oxy-7-hydroxy-2-(phenylmethoxymethoxy)oct-4-enoic acid (CID 11038911) is (Z,2R,7R)-8-[tert-butyl(diphenyl)silyl]oxy-7-hydroxy-2-(phenylmethoxymethoxy)oct-4-enoic acid.
What is the SMILES notation for (Z,2R,7R)-8-[tert-butyl(diphenyl)silyl]oxy-7-hydroxy-2-(phenylmethoxymethoxy)oct-4-enoic acid?
The canonical SMILES for (Z,2R,7R)-8-[tert-butyl(diphenyl)silyl]oxy-7-hydroxy-2-(phenylmethoxymethoxy)oct-4-enoic acid is CC(C)(C)[Si](OC[C@H](O)C/C=C\C[C@@H](OCOCc1ccccc1)C(=O)O)(c1ccccc1)c1ccccc1.
What is the InChIKey of (Z,2R,7R)-8-[tert-butyl(diphenyl)silyl]oxy-7-hydroxy-2-(phenylmethoxymethoxy)oct-4-enoic acid?
The InChIKey is SEMIYBCUWAZDPG-RTHRXZRESA-N. The full InChI is InChI=1S/C32H40O6Si/c1-32(2,3)39(28-18-9-5-10-19-28,29-20-11-6-12-21-29)38-24-27(33)17-13-14-22-30(31(34)35)37-25-36-23-26-15-7-4-8-16-26/h4-16,18-21,27,30,33H,17,22-25H2,1-3H3,(H,34,35)/b14-13-/t27-,30-/m1/s1.
What are the key properties of (Z,2R,7R)-8-[tert-butyl(diphenyl)silyl]oxy-7-hydroxy-2-(phenylmethoxymethoxy)oct-4-enoic acid?
(Z,2R,7R)-8-[tert-butyl(diphenyl)silyl]oxy-7-hydroxy-2-(phenylmethoxymethoxy)oct-4-enoic acid has a molecular weight of 548.75 g/mol, XLogP of 4.90, 15 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (Z,2R,7R)-8-[tert-butyl(diphenyl)silyl]oxy-7-hydroxy-2-(phenylmethoxymethoxy)oct-4-enoic acid is sourced from PubChem (CID 11038911), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).