(4S)-4-[(2S,3S,4R)-7-[tert-butyl(diphenyl)silyl]oxy-2-(2-methoxypropan-2-yloxy)-4-methyl-1-phenylselanylheptan-3-yl]oxolan-2-one

C38H52O5SeSi — CID 10996078

IUPAC(4S)-4-[(2S,3S,4R)-7-[tert-butyl(diphenyl)silyl]oxy-2-(2-methoxypropan-2-yloxy)-4-methyl-1-phenylselanylheptan-3-yl]oxolan-2-one
SMILESCOC(C)(C)O[C@H](C[Se]c1ccccc1)[C@H]([C@H]1COC(=O)C1)[C@H](C)CCCO[Si](c1ccccc1)(c1ccccc1)C(C)(C)C
InChIInChI=1S/C38H52O5SeSi/c1-29(18-17-25-42-45(37(2,3)4,32-21-13-9-14-22-32)33-23-15-10-16-24-33)36(30-26-35(39)41-27-30)34(43-38(5,6)40-7)28-44-31-19-11-8-12-20-31/h8-16,19-24,29-30,34,36H,17-18,25-28H2,1-7H3/t29-,30-,34-,36+/m1/s1
InChIKeyLDTBBDGQKLJZFK-AHTFIOAQSA-N
MW695.88 g/mol
LogP6.37
Rot. Bonds16

About (4S)-4-[(2S,3S,4R)-7-[tert-butyl(diphenyl)silyl]oxy-2-(2-methoxypropan-2-yloxy)-4-methyl-1-phenylselanylheptan-3-yl]oxolan-2-one

(4S)-4-[(2S,3S,4R)-7-[tert-butyl(diphenyl)silyl]oxy-2-(2-methoxypropan-2-yloxy)-4-methyl-1-phenylselanylheptan-3-yl]oxolan-2-one (PubChem CID 10996078) has the molecular formula C38H52O5SeSi and a molecular weight of 695.88 g/mol. Its IUPAC name is (4S)-4-[(2S,3S,4R)-7-[tert-butyl(diphenyl)silyl]oxy-2-(2-methoxypropan-2-yloxy)-4-methyl-1-phenylselanylheptan-3-yl]oxolan-2-one.

Molecular Properties

Compound Name(4S)-4-[(2S,3S,4R)-7-[tert-butyl(diphenyl)silyl]oxy-2-(2-methoxypropan-2-yloxy)-4-methyl-1-phenylselanylheptan-3-yl]oxolan-2-one
PubChem CID10996078
Molecular FormulaC38H52O5SeSi
Molecular Weight695.88 g/mol
Exact Mass696.27
IUPAC Name(4S)-4-[(2S,3S,4R)-7-[tert-butyl(diphenyl)silyl]oxy-2-(2-methoxypropan-2-yloxy)-4-methyl-1-phenylselanylheptan-3-yl]oxolan-2-one
SMILESCOC(C)(C)O[C@H](C[Se]c1ccccc1)[C@H]([C@H]1COC(=O)C1)[C@H](C)CCCO[Si](c1ccccc1)(c1ccccc1)C(C)(C)C
InChIInChI=1S/C38H52O5SeSi/c1-29(18-17-25-42-45(37(2,3)4,32-21-13-9-14-22-32)33-23-15-10-16-24-33)36(30-26-35(39)41-27-30)34(43-38(5,6)40-7)28-44-31-19-11-8-12-20-31/h8-16,19-24,29-30,34,36H,17-18,25-28H2,1-7H3/t29-,30-,34-,36+/m1/s1
InChIKeyLDTBBDGQKLJZFK-AHTFIOAQSA-N
XLogP6.37
TPSA53.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds16
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500695.88
LogP ≤ 56.37
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'}

Analyze (4S)-4-[(2S,3S,4R)-7-[tert-butyl(diphenyl)silyl]oxy-2-(2-methoxypropan-2-yloxy)-4-methyl-1-phenylselanylheptan-3-yl]oxolan-2-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (4S)-4-[(2S,3S,4R)-7-[tert-butyl(diphenyl)silyl]oxy-2-(2-methoxypropan-2-yloxy)-4-methyl-1-phenylselanylheptan-3-yl]oxolan-2-one?
The IUPAC name of (4S)-4-[(2S,3S,4R)-7-[tert-butyl(diphenyl)silyl]oxy-2-(2-methoxypropan-2-yloxy)-4-methyl-1-phenylselanylheptan-3-yl]oxolan-2-one (CID 10996078) is (4S)-4-[(2S,3S,4R)-7-[tert-butyl(diphenyl)silyl]oxy-2-(2-methoxypropan-2-yloxy)-4-methyl-1-phenylselanylheptan-3-yl]oxolan-2-one.
What is the SMILES notation for (4S)-4-[(2S,3S,4R)-7-[tert-butyl(diphenyl)silyl]oxy-2-(2-methoxypropan-2-yloxy)-4-methyl-1-phenylselanylheptan-3-yl]oxolan-2-one?
The canonical SMILES for (4S)-4-[(2S,3S,4R)-7-[tert-butyl(diphenyl)silyl]oxy-2-(2-methoxypropan-2-yloxy)-4-methyl-1-phenylselanylheptan-3-yl]oxolan-2-one is COC(C)(C)O[C@H](C[Se]c1ccccc1)[C@H]([C@H]1COC(=O)C1)[C@H](C)CCCO[Si](c1ccccc1)(c1ccccc1)C(C)(C)C.
What is the InChIKey of (4S)-4-[(2S,3S,4R)-7-[tert-butyl(diphenyl)silyl]oxy-2-(2-methoxypropan-2-yloxy)-4-methyl-1-phenylselanylheptan-3-yl]oxolan-2-one?
The InChIKey is LDTBBDGQKLJZFK-AHTFIOAQSA-N. The full InChI is InChI=1S/C38H52O5SeSi/c1-29(18-17-25-42-45(37(2,3)4,32-21-13-9-14-22-32)33-23-15-10-16-24-33)36(30-26-35(39)41-27-30)34(43-38(5,6)40-7)28-44-31-19-11-8-12-20-31/h8-16,19-24,29-30,34,36H,17-18,25-28H2,1-7H3/t29-,30-,34-,36+/m1/s1.
What are the key properties of (4S)-4-[(2S,3S,4R)-7-[tert-butyl(diphenyl)silyl]oxy-2-(2-methoxypropan-2-yloxy)-4-methyl-1-phenylselanylheptan-3-yl]oxolan-2-one?
(4S)-4-[(2S,3S,4R)-7-[tert-butyl(diphenyl)silyl]oxy-2-(2-methoxypropan-2-yloxy)-4-methyl-1-phenylselanylheptan-3-yl]oxolan-2-one has a molecular weight of 695.88 g/mol, XLogP of 6.37, 16 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-4-[(2S,3S,4R)-7-[tert-butyl(diphenyl)silyl]oxy-2-(2-methoxypropan-2-yloxy)-4-methyl-1-phenylselanylheptan-3-yl]oxolan-2-one is sourced from PubChem (CID 10996078), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).