(3S,4S)-3-[(2R)-5-[tert-butyl(diphenyl)silyl]oxypentan-2-yl]-4-(2,2-dimethoxyethyl)oxolan-2-one

C29H42O5Si — CID 11134866

IUPAC(3S,4S)-3-[(2R)-5-[tert-butyl(diphenyl)silyl]oxypentan-2-yl]-4-(2,2-dimethoxyethyl)oxolan-2-one
SMILESCOC(C[C@@H]1COC(=O)[C@H]1[C@H](C)CCCO[Si](c1ccccc1)(c1ccccc1)C(C)(C)C)OC
InChIInChI=1S/C29H42O5Si/c1-22(27-23(21-33-28(27)30)20-26(31-5)32-6)14-13-19-34-35(29(2,3)4,24-15-9-7-10-16-24)25-17-11-8-12-18-25/h7-12,15-18,22-23,26-27H,13-14,19-21H2,1-6H3/t22-,23-,27+/m1/s1
InChIKeyUITIXWBCEBGHBK-NOTUOJBMSA-N
MW498.74 g/mol
LogP4.78
Rot. Bonds12

About (3S,4S)-3-[(2R)-5-[tert-butyl(diphenyl)silyl]oxypentan-2-yl]-4-(2,2-dimethoxyethyl)oxolan-2-one

(3S,4S)-3-[(2R)-5-[tert-butyl(diphenyl)silyl]oxypentan-2-yl]-4-(2,2-dimethoxyethyl)oxolan-2-one (PubChem CID 11134866) has the molecular formula C29H42O5Si and a molecular weight of 498.74 g/mol. Its IUPAC name is (3S,4S)-3-[(2R)-5-[tert-butyl(diphenyl)silyl]oxypentan-2-yl]-4-(2,2-dimethoxyethyl)oxolan-2-one.

Molecular Properties

Compound Name(3S,4S)-3-[(2R)-5-[tert-butyl(diphenyl)silyl]oxypentan-2-yl]-4-(2,2-dimethoxyethyl)oxolan-2-one
PubChem CID11134866
Molecular FormulaC29H42O5Si
Molecular Weight498.74 g/mol
Exact Mass498.28
IUPAC Name(3S,4S)-3-[(2R)-5-[tert-butyl(diphenyl)silyl]oxypentan-2-yl]-4-(2,2-dimethoxyethyl)oxolan-2-one
SMILESCOC(C[C@@H]1COC(=O)[C@H]1[C@H](C)CCCO[Si](c1ccccc1)(c1ccccc1)C(C)(C)C)OC
InChIInChI=1S/C29H42O5Si/c1-22(27-23(21-33-28(27)30)20-26(31-5)32-6)14-13-19-34-35(29(2,3)4,24-15-9-7-10-16-24)25-17-11-8-12-18-25/h7-12,15-18,22-23,26-27H,13-14,19-21H2,1-6H3/t22-,23-,27+/m1/s1
InChIKeyUITIXWBCEBGHBK-NOTUOJBMSA-N
XLogP4.78
TPSA53.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500498.74
LogP ≤ 54.78
H-Bond Donors ≤ 50
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'}

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Frequently Asked Questions

What is the IUPAC name of (3S,4S)-3-[(2R)-5-[tert-butyl(diphenyl)silyl]oxypentan-2-yl]-4-(2,2-dimethoxyethyl)oxolan-2-one?
The IUPAC name of (3S,4S)-3-[(2R)-5-[tert-butyl(diphenyl)silyl]oxypentan-2-yl]-4-(2,2-dimethoxyethyl)oxolan-2-one (CID 11134866) is (3S,4S)-3-[(2R)-5-[tert-butyl(diphenyl)silyl]oxypentan-2-yl]-4-(2,2-dimethoxyethyl)oxolan-2-one.
What is the SMILES notation for (3S,4S)-3-[(2R)-5-[tert-butyl(diphenyl)silyl]oxypentan-2-yl]-4-(2,2-dimethoxyethyl)oxolan-2-one?
The canonical SMILES for (3S,4S)-3-[(2R)-5-[tert-butyl(diphenyl)silyl]oxypentan-2-yl]-4-(2,2-dimethoxyethyl)oxolan-2-one is COC(C[C@@H]1COC(=O)[C@H]1[C@H](C)CCCO[Si](c1ccccc1)(c1ccccc1)C(C)(C)C)OC.
What is the InChIKey of (3S,4S)-3-[(2R)-5-[tert-butyl(diphenyl)silyl]oxypentan-2-yl]-4-(2,2-dimethoxyethyl)oxolan-2-one?
The InChIKey is UITIXWBCEBGHBK-NOTUOJBMSA-N. The full InChI is InChI=1S/C29H42O5Si/c1-22(27-23(21-33-28(27)30)20-26(31-5)32-6)14-13-19-34-35(29(2,3)4,24-15-9-7-10-16-24)25-17-11-8-12-18-25/h7-12,15-18,22-23,26-27H,13-14,19-21H2,1-6H3/t22-,23-,27+/m1/s1.
What are the key properties of (3S,4S)-3-[(2R)-5-[tert-butyl(diphenyl)silyl]oxypentan-2-yl]-4-(2,2-dimethoxyethyl)oxolan-2-one?
(3S,4S)-3-[(2R)-5-[tert-butyl(diphenyl)silyl]oxypentan-2-yl]-4-(2,2-dimethoxyethyl)oxolan-2-one has a molecular weight of 498.74 g/mol, XLogP of 4.78, 12 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4S)-3-[(2R)-5-[tert-butyl(diphenyl)silyl]oxypentan-2-yl]-4-(2,2-dimethoxyethyl)oxolan-2-one is sourced from PubChem (CID 11134866), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).