1-[2-[(2S)-2-[tert-butyl(dimethyl)silyl]oxy-3-phenylmethoxypropyl]-1,3-dithian-2-yl]-3-phenylmethoxypropan-2-one

C30H44O4S2Si — CID 16681391

IUPAC1-[2-[(2S)-2-[tert-butyl(dimethyl)silyl]oxy-3-phenylmethoxypropyl]-1,3-dithian-2-yl]-3-phenylmethoxypropan-2-one
SMILESCC(C)(C)[Si](C)(C)O[C@H](COCc1ccccc1)CC1(CC(=O)COCc2ccccc2)SCCCS1
InChIInChI=1S/C30H44O4S2Si/c1-29(2,3)37(4,5)34-28(24-33-22-26-15-10-7-11-16-26)20-30(35-17-12-18-36-30)19-27(31)23-32-21-25-13-8-6-9-14-25/h6-11,13-16,28H,12,17-24H2,1-5H3/t28-/m0/s1
InChIKeyUMEXCNSXIUQZGN-NDEPHWFRSA-N
MW560.90 g/mol
LogP7.73
Rot. Bonds14

About 1-[2-[(2S)-2-[tert-butyl(dimethyl)silyl]oxy-3-phenylmethoxypropyl]-1,3-dithian-2-yl]-3-phenylmethoxypropan-2-one

1-[2-[(2S)-2-[tert-butyl(dimethyl)silyl]oxy-3-phenylmethoxypropyl]-1,3-dithian-2-yl]-3-phenylmethoxypropan-2-one (PubChem CID 16681391) has the molecular formula C30H44O4S2Si and a molecular weight of 560.90 g/mol. Its IUPAC name is 1-[2-[(2S)-2-[tert-butyl(dimethyl)silyl]oxy-3-phenylmethoxypropyl]-1,3-dithian-2-yl]-3-phenylmethoxypropan-2-one.

Molecular Properties

Compound Name1-[2-[(2S)-2-[tert-butyl(dimethyl)silyl]oxy-3-phenylmethoxypropyl]-1,3-dithian-2-yl]-3-phenylmethoxypropan-2-one
PubChem CID16681391
Molecular FormulaC30H44O4S2Si
Molecular Weight560.90 g/mol
Exact Mass560.25
IUPAC Name1-[2-[(2S)-2-[tert-butyl(dimethyl)silyl]oxy-3-phenylmethoxypropyl]-1,3-dithian-2-yl]-3-phenylmethoxypropan-2-one
SMILESCC(C)(C)[Si](C)(C)O[C@H](COCc1ccccc1)CC1(CC(=O)COCc2ccccc2)SCCCS1
InChIInChI=1S/C30H44O4S2Si/c1-29(2,3)37(4,5)34-28(24-33-22-26-15-10-7-11-16-26)20-30(35-17-12-18-36-30)19-27(31)23-32-21-25-13-8-6-9-14-25/h6-11,13-16,28H,12,17-24H2,1-5H3/t28-/m0/s1
InChIKeyUMEXCNSXIUQZGN-NDEPHWFRSA-N
XLogP7.73
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds14
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500560.90
LogP ≤ 57.73
H-Bond Donors ≤ 50
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 1-[2-[(2S)-2-[tert-butyl(dimethyl)silyl]oxy-3-phenylmethoxypropyl]-1,3-dithian-2-yl]-3-phenylmethoxypropan-2-one?
The IUPAC name of 1-[2-[(2S)-2-[tert-butyl(dimethyl)silyl]oxy-3-phenylmethoxypropyl]-1,3-dithian-2-yl]-3-phenylmethoxypropan-2-one (CID 16681391) is 1-[2-[(2S)-2-[tert-butyl(dimethyl)silyl]oxy-3-phenylmethoxypropyl]-1,3-dithian-2-yl]-3-phenylmethoxypropan-2-one.
What is the SMILES notation for 1-[2-[(2S)-2-[tert-butyl(dimethyl)silyl]oxy-3-phenylmethoxypropyl]-1,3-dithian-2-yl]-3-phenylmethoxypropan-2-one?
The canonical SMILES for 1-[2-[(2S)-2-[tert-butyl(dimethyl)silyl]oxy-3-phenylmethoxypropyl]-1,3-dithian-2-yl]-3-phenylmethoxypropan-2-one is CC(C)(C)[Si](C)(C)O[C@H](COCc1ccccc1)CC1(CC(=O)COCc2ccccc2)SCCCS1.
What is the InChIKey of 1-[2-[(2S)-2-[tert-butyl(dimethyl)silyl]oxy-3-phenylmethoxypropyl]-1,3-dithian-2-yl]-3-phenylmethoxypropan-2-one?
The InChIKey is UMEXCNSXIUQZGN-NDEPHWFRSA-N. The full InChI is InChI=1S/C30H44O4S2Si/c1-29(2,3)37(4,5)34-28(24-33-22-26-15-10-7-11-16-26)20-30(35-17-12-18-36-30)19-27(31)23-32-21-25-13-8-6-9-14-25/h6-11,13-16,28H,12,17-24H2,1-5H3/t28-/m0/s1.
What are the key properties of 1-[2-[(2S)-2-[tert-butyl(dimethyl)silyl]oxy-3-phenylmethoxypropyl]-1,3-dithian-2-yl]-3-phenylmethoxypropan-2-one?
1-[2-[(2S)-2-[tert-butyl(dimethyl)silyl]oxy-3-phenylmethoxypropyl]-1,3-dithian-2-yl]-3-phenylmethoxypropan-2-one has a molecular weight of 560.90 g/mol, XLogP of 7.73, 14 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[(2S)-2-[tert-butyl(dimethyl)silyl]oxy-3-phenylmethoxypropyl]-1,3-dithian-2-yl]-3-phenylmethoxypropan-2-one is sourced from PubChem (CID 16681391), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).