(5R)-5-[(2R,4S)-6-[tert-butyl(diphenyl)silyl]oxy-4-methylhexan-2-yl]-3-phenylselanyloxolan-2-one

C33H42O3SeSi — CID 134872652

IUPAC(5R)-5-[(2R,4S)-6-[tert-butyl(diphenyl)silyl]oxy-4-methylhexan-2-yl]-3-phenylselanyloxolan-2-one
SMILESC[C@H](CCO[Si](c1ccccc1)(c1ccccc1)C(C)(C)C)C[C@@H](C)[C@H]1CC([Se]c2ccccc2)C(=O)O1
InChIInChI=1S/C33H42O3SeSi/c1-25(23-26(2)30-24-31(32(34)36-30)37-27-15-9-6-10-16-27)21-22-35-38(33(3,4)5,28-17-11-7-12-18-28)29-19-13-8-14-20-29/h6-20,25-26,30-31H,21-24H2,1-5H3/t25-,26-,30-,31?/m1/s1
InChIKeyAIUQSPPFZFKYSH-VUOJETBXSA-N
MW593.74 g/mol
LogP5.75
Rot. Bonds11

About (5R)-5-[(2R,4S)-6-[tert-butyl(diphenyl)silyl]oxy-4-methylhexan-2-yl]-3-phenylselanyloxolan-2-one

(5R)-5-[(2R,4S)-6-[tert-butyl(diphenyl)silyl]oxy-4-methylhexan-2-yl]-3-phenylselanyloxolan-2-one (PubChem CID 134872652) has the molecular formula C33H42O3SeSi and a molecular weight of 593.74 g/mol. Its IUPAC name is (5R)-5-[(2R,4S)-6-[tert-butyl(diphenyl)silyl]oxy-4-methylhexan-2-yl]-3-phenylselanyloxolan-2-one.

Molecular Properties

Compound Name(5R)-5-[(2R,4S)-6-[tert-butyl(diphenyl)silyl]oxy-4-methylhexan-2-yl]-3-phenylselanyloxolan-2-one
PubChem CID134872652
Molecular FormulaC33H42O3SeSi
Molecular Weight593.74 g/mol
Exact Mass594.21
IUPAC Name(5R)-5-[(2R,4S)-6-[tert-butyl(diphenyl)silyl]oxy-4-methylhexan-2-yl]-3-phenylselanyloxolan-2-one
SMILESC[C@H](CCO[Si](c1ccccc1)(c1ccccc1)C(C)(C)C)C[C@@H](C)[C@H]1CC([Se]c2ccccc2)C(=O)O1
InChIInChI=1S/C33H42O3SeSi/c1-25(23-26(2)30-24-31(32(34)36-30)37-27-15-9-6-10-16-27)21-22-35-38(33(3,4)5,28-17-11-7-12-18-28)29-19-13-8-14-20-29/h6-20,25-26,30-31H,21-24H2,1-5H3/t25-,26-,30-,31?/m1/s1
InChIKeyAIUQSPPFZFKYSH-VUOJETBXSA-N
XLogP5.75
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500593.74
LogP ≤ 55.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (5R)-5-[(2R,4S)-6-[tert-butyl(diphenyl)silyl]oxy-4-methylhexan-2-yl]-3-phenylselanyloxolan-2-one?
The IUPAC name of (5R)-5-[(2R,4S)-6-[tert-butyl(diphenyl)silyl]oxy-4-methylhexan-2-yl]-3-phenylselanyloxolan-2-one (CID 134872652) is (5R)-5-[(2R,4S)-6-[tert-butyl(diphenyl)silyl]oxy-4-methylhexan-2-yl]-3-phenylselanyloxolan-2-one.
What is the SMILES notation for (5R)-5-[(2R,4S)-6-[tert-butyl(diphenyl)silyl]oxy-4-methylhexan-2-yl]-3-phenylselanyloxolan-2-one?
The canonical SMILES for (5R)-5-[(2R,4S)-6-[tert-butyl(diphenyl)silyl]oxy-4-methylhexan-2-yl]-3-phenylselanyloxolan-2-one is C[C@H](CCO[Si](c1ccccc1)(c1ccccc1)C(C)(C)C)C[C@@H](C)[C@H]1CC([Se]c2ccccc2)C(=O)O1.
What is the InChIKey of (5R)-5-[(2R,4S)-6-[tert-butyl(diphenyl)silyl]oxy-4-methylhexan-2-yl]-3-phenylselanyloxolan-2-one?
The InChIKey is AIUQSPPFZFKYSH-VUOJETBXSA-N. The full InChI is InChI=1S/C33H42O3SeSi/c1-25(23-26(2)30-24-31(32(34)36-30)37-27-15-9-6-10-16-27)21-22-35-38(33(3,4)5,28-17-11-7-12-18-28)29-19-13-8-14-20-29/h6-20,25-26,30-31H,21-24H2,1-5H3/t25-,26-,30-,31?/m1/s1.
What are the key properties of (5R)-5-[(2R,4S)-6-[tert-butyl(diphenyl)silyl]oxy-4-methylhexan-2-yl]-3-phenylselanyloxolan-2-one?
(5R)-5-[(2R,4S)-6-[tert-butyl(diphenyl)silyl]oxy-4-methylhexan-2-yl]-3-phenylselanyloxolan-2-one has a molecular weight of 593.74 g/mol, XLogP of 5.75, 11 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (5R)-5-[(2R,4S)-6-[tert-butyl(diphenyl)silyl]oxy-4-methylhexan-2-yl]-3-phenylselanyloxolan-2-one is sourced from PubChem (CID 134872652), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).