(2S)-4-[tert-butyl(diphenyl)silyl]oxy-1-[2-[[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl]-1,3-dithian-2-yl]butan-2-ol

C30H44O4S2Si — CID 11071805

IUPAC(2S)-4-[tert-butyl(diphenyl)silyl]oxy-1-[2-[[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl]-1,3-dithian-2-yl]butan-2-ol
SMILESCC1(C)OC[C@H](CC2(C[C@@H](O)CCO[Si](c3ccccc3)(c3ccccc3)C(C)(C)C)SCCCS2)O1
InChIInChI=1S/C30H44O4S2Si/c1-28(2,3)37(26-13-8-6-9-14-26,27-15-10-7-11-16-27)33-18-17-24(31)21-30(35-19-12-20-36-30)22-25-23-32-29(4,5)34-25/h6-11,13-16,24-25,31H,12,17-23H2,1-5H3/t24-,25-/m0/s1
InChIKeyUAZVLQNNIIYHCH-DQEYMECFSA-N
MW560.90 g/mol
LogP5.81
Rot. Bonds10

About (2S)-4-[tert-butyl(diphenyl)silyl]oxy-1-[2-[[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl]-1,3-dithian-2-yl]butan-2-ol

(2S)-4-[tert-butyl(diphenyl)silyl]oxy-1-[2-[[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl]-1,3-dithian-2-yl]butan-2-ol (PubChem CID 11071805) has the molecular formula C30H44O4S2Si and a molecular weight of 560.90 g/mol. Its IUPAC name is (2S)-4-[tert-butyl(diphenyl)silyl]oxy-1-[2-[[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl]-1,3-dithian-2-yl]butan-2-ol.

Molecular Properties

Compound Name(2S)-4-[tert-butyl(diphenyl)silyl]oxy-1-[2-[[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl]-1,3-dithian-2-yl]butan-2-ol
PubChem CID11071805
Molecular FormulaC30H44O4S2Si
Molecular Weight560.90 g/mol
Exact Mass560.25
IUPAC Name(2S)-4-[tert-butyl(diphenyl)silyl]oxy-1-[2-[[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl]-1,3-dithian-2-yl]butan-2-ol
SMILESCC1(C)OC[C@H](CC2(C[C@@H](O)CCO[Si](c3ccccc3)(c3ccccc3)C(C)(C)C)SCCCS2)O1
InChIInChI=1S/C30H44O4S2Si/c1-28(2,3)37(26-13-8-6-9-14-26,27-15-10-7-11-16-27)33-18-17-24(31)21-30(35-19-12-20-36-30)22-25-23-32-29(4,5)34-25/h6-11,13-16,24-25,31H,12,17-23H2,1-5H3/t24-,25-/m0/s1
InChIKeyUAZVLQNNIIYHCH-DQEYMECFSA-N
XLogP5.81
TPSA47.92 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500560.90
LogP ≤ 55.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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 (2S)-4-[tert-butyl(diphenyl)silyl]oxy-1-[2-[[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl]-1,3-dithian-2-yl]butan-2-ol?
The IUPAC name of (2S)-4-[tert-butyl(diphenyl)silyl]oxy-1-[2-[[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl]-1,3-dithian-2-yl]butan-2-ol (CID 11071805) is (2S)-4-[tert-butyl(diphenyl)silyl]oxy-1-[2-[[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl]-1,3-dithian-2-yl]butan-2-ol.
What is the SMILES notation for (2S)-4-[tert-butyl(diphenyl)silyl]oxy-1-[2-[[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl]-1,3-dithian-2-yl]butan-2-ol?
The canonical SMILES for (2S)-4-[tert-butyl(diphenyl)silyl]oxy-1-[2-[[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl]-1,3-dithian-2-yl]butan-2-ol is CC1(C)OC[C@H](CC2(C[C@@H](O)CCO[Si](c3ccccc3)(c3ccccc3)C(C)(C)C)SCCCS2)O1.
What is the InChIKey of (2S)-4-[tert-butyl(diphenyl)silyl]oxy-1-[2-[[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl]-1,3-dithian-2-yl]butan-2-ol?
The InChIKey is UAZVLQNNIIYHCH-DQEYMECFSA-N. The full InChI is InChI=1S/C30H44O4S2Si/c1-28(2,3)37(26-13-8-6-9-14-26,27-15-10-7-11-16-27)33-18-17-24(31)21-30(35-19-12-20-36-30)22-25-23-32-29(4,5)34-25/h6-11,13-16,24-25,31H,12,17-23H2,1-5H3/t24-,25-/m0/s1.
What are the key properties of (2S)-4-[tert-butyl(diphenyl)silyl]oxy-1-[2-[[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl]-1,3-dithian-2-yl]butan-2-ol?
(2S)-4-[tert-butyl(diphenyl)silyl]oxy-1-[2-[[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl]-1,3-dithian-2-yl]butan-2-ol has a molecular weight of 560.90 g/mol, XLogP of 5.81, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-4-[tert-butyl(diphenyl)silyl]oxy-1-[2-[[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl]-1,3-dithian-2-yl]butan-2-ol is sourced from PubChem (CID 11071805), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).