(3E,4S)-4-[tert-butyl(diphenyl)silyl]oxy-3-[3-(1,3-dithian-2-yl)-3-methylbutylidene]oxolan-2-one

C29H38O3S2Si — CID 11060452

IUPAC(3E,4S)-4-[tert-butyl(diphenyl)silyl]oxy-3-[3-(1,3-dithian-2-yl)-3-methylbutylidene]oxolan-2-one
SMILESCC(C)(C/C=C1/C(=O)OC[C@H]1O[Si](c1ccccc1)(c1ccccc1)C(C)(C)C)C1SCCCS1
InChIInChI=1S/C29H38O3S2Si/c1-28(2,3)35(22-13-8-6-9-14-22,23-15-10-7-11-16-23)32-25-21-31-26(30)24(25)17-18-29(4,5)27-33-19-12-20-34-27/h6-11,13-17,25,27H,12,18-21H2,1-5H3/b24-17+/t25-/m1/s1
InChIKeyAITIMQHQPQBTNZ-IMKZUMICSA-N
MW526.84 g/mol
LogP6.03
Rot. Bonds7

About (3E,4S)-4-[tert-butyl(diphenyl)silyl]oxy-3-[3-(1,3-dithian-2-yl)-3-methylbutylidene]oxolan-2-one

(3E,4S)-4-[tert-butyl(diphenyl)silyl]oxy-3-[3-(1,3-dithian-2-yl)-3-methylbutylidene]oxolan-2-one (PubChem CID 11060452) has the molecular formula C29H38O3S2Si and a molecular weight of 526.84 g/mol. Its IUPAC name is (3E,4S)-4-[tert-butyl(diphenyl)silyl]oxy-3-[3-(1,3-dithian-2-yl)-3-methylbutylidene]oxolan-2-one.

Molecular Properties

Compound Name(3E,4S)-4-[tert-butyl(diphenyl)silyl]oxy-3-[3-(1,3-dithian-2-yl)-3-methylbutylidene]oxolan-2-one
PubChem CID11060452
Molecular FormulaC29H38O3S2Si
Molecular Weight526.84 g/mol
Exact Mass526.20
IUPAC Name(3E,4S)-4-[tert-butyl(diphenyl)silyl]oxy-3-[3-(1,3-dithian-2-yl)-3-methylbutylidene]oxolan-2-one
SMILESCC(C)(C/C=C1/C(=O)OC[C@H]1O[Si](c1ccccc1)(c1ccccc1)C(C)(C)C)C1SCCCS1
InChIInChI=1S/C29H38O3S2Si/c1-28(2,3)35(22-13-8-6-9-14-22,23-15-10-7-11-16-23)32-25-21-31-26(30)24(25)17-18-29(4,5)27-33-19-12-20-34-27/h6-11,13-17,25,27H,12,18-21H2,1-5H3/b24-17+/t25-/m1/s1
InChIKeyAITIMQHQPQBTNZ-IMKZUMICSA-N
XLogP6.03
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500526.84
LogP ≤ 56.03
H-Bond Donors ≤ 50
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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Frequently Asked Questions

What is the IUPAC name of (3E,4S)-4-[tert-butyl(diphenyl)silyl]oxy-3-[3-(1,3-dithian-2-yl)-3-methylbutylidene]oxolan-2-one?
The IUPAC name of (3E,4S)-4-[tert-butyl(diphenyl)silyl]oxy-3-[3-(1,3-dithian-2-yl)-3-methylbutylidene]oxolan-2-one (CID 11060452) is (3E,4S)-4-[tert-butyl(diphenyl)silyl]oxy-3-[3-(1,3-dithian-2-yl)-3-methylbutylidene]oxolan-2-one.
What is the SMILES notation for (3E,4S)-4-[tert-butyl(diphenyl)silyl]oxy-3-[3-(1,3-dithian-2-yl)-3-methylbutylidene]oxolan-2-one?
The canonical SMILES for (3E,4S)-4-[tert-butyl(diphenyl)silyl]oxy-3-[3-(1,3-dithian-2-yl)-3-methylbutylidene]oxolan-2-one is CC(C)(C/C=C1/C(=O)OC[C@H]1O[Si](c1ccccc1)(c1ccccc1)C(C)(C)C)C1SCCCS1.
What is the InChIKey of (3E,4S)-4-[tert-butyl(diphenyl)silyl]oxy-3-[3-(1,3-dithian-2-yl)-3-methylbutylidene]oxolan-2-one?
The InChIKey is AITIMQHQPQBTNZ-IMKZUMICSA-N. The full InChI is InChI=1S/C29H38O3S2Si/c1-28(2,3)35(22-13-8-6-9-14-22,23-15-10-7-11-16-23)32-25-21-31-26(30)24(25)17-18-29(4,5)27-33-19-12-20-34-27/h6-11,13-17,25,27H,12,18-21H2,1-5H3/b24-17+/t25-/m1/s1.
What are the key properties of (3E,4S)-4-[tert-butyl(diphenyl)silyl]oxy-3-[3-(1,3-dithian-2-yl)-3-methylbutylidene]oxolan-2-one?
(3E,4S)-4-[tert-butyl(diphenyl)silyl]oxy-3-[3-(1,3-dithian-2-yl)-3-methylbutylidene]oxolan-2-one has a molecular weight of 526.84 g/mol, XLogP of 6.03, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3E,4S)-4-[tert-butyl(diphenyl)silyl]oxy-3-[3-(1,3-dithian-2-yl)-3-methylbutylidene]oxolan-2-one is sourced from PubChem (CID 11060452), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).