(2S)-1-[2-[(E,2R)-5-[2-[tert-butyl(dimethyl)silyl]-1,3-dithian-2-yl]-2-[tert-butyl(dimethyl)silyl]oxypent-3-enyl]-1,3-dithian-2-yl]-3-phenylmethoxypropan-2-ol

C35H62O3S4Si2 — CID 134936486

IUPAC(2S)-1-[2-[(E,2R)-5-[2-[tert-butyl(dimethyl)silyl]-1,3-dithian-2-yl]-2-[tert-butyl(dimethyl)silyl]oxypent-3-enyl]-1,3-dithian-2-yl]-3-phenylmethoxypropan-2-ol
SMILESCC(C)(C)[Si](C)(C)O[C@@H](/C=C/CC1([Si](C)(C)C(C)(C)C)SCCCS1)CC1(C[C@H](O)COCc2ccccc2)SCCCS1
InChIInChI=1S/C35H62O3S4Si2/c1-32(2,3)43(7,8)35(41-23-16-24-42-35)20-14-19-31(38-44(9,10)33(4,5)6)26-34(39-21-15-22-40-34)25-30(36)28-37-27-29-17-12-11-13-18-29/h11-14,17-19,30-31,36H,15-16,20-28H2,1-10H3/b19-14+/t30-,31-/m0/s1
InChIKeyDRBAKGPGIZAKBN-NYGBNSOISA-N
MW715.32 g/mol
LogP10.86
Rot. Bonds14

About (2S)-1-[2-[(E,2R)-5-[2-[tert-butyl(dimethyl)silyl]-1,3-dithian-2-yl]-2-[tert-butyl(dimethyl)silyl]oxypent-3-enyl]-1,3-dithian-2-yl]-3-phenylmethoxypropan-2-ol

(2S)-1-[2-[(E,2R)-5-[2-[tert-butyl(dimethyl)silyl]-1,3-dithian-2-yl]-2-[tert-butyl(dimethyl)silyl]oxypent-3-enyl]-1,3-dithian-2-yl]-3-phenylmethoxypropan-2-ol (PubChem CID 134936486) has the molecular formula C35H62O3S4Si2 and a molecular weight of 715.32 g/mol. Its IUPAC name is (2S)-1-[2-[(E,2R)-5-[2-[tert-butyl(dimethyl)silyl]-1,3-dithian-2-yl]-2-[tert-butyl(dimethyl)silyl]oxypent-3-enyl]-1,3-dithian-2-yl]-3-phenylmethoxypropan-2-ol.

Molecular Properties

Compound Name(2S)-1-[2-[(E,2R)-5-[2-[tert-butyl(dimethyl)silyl]-1,3-dithian-2-yl]-2-[tert-butyl(dimethyl)silyl]oxypent-3-enyl]-1,3-dithian-2-yl]-3-phenylmethoxypropan-2-ol
PubChem CID134936486
Molecular FormulaC35H62O3S4Si2
Molecular Weight715.32 g/mol
Exact Mass714.31
IUPAC Name(2S)-1-[2-[(E,2R)-5-[2-[tert-butyl(dimethyl)silyl]-1,3-dithian-2-yl]-2-[tert-butyl(dimethyl)silyl]oxypent-3-enyl]-1,3-dithian-2-yl]-3-phenylmethoxypropan-2-ol
SMILESCC(C)(C)[Si](C)(C)O[C@@H](/C=C/CC1([Si](C)(C)C(C)(C)C)SCCCS1)CC1(C[C@H](O)COCc2ccccc2)SCCCS1
InChIInChI=1S/C35H62O3S4Si2/c1-32(2,3)43(7,8)35(41-23-16-24-42-35)20-14-19-31(38-44(9,10)33(4,5)6)26-34(39-21-15-22-40-34)25-30(36)28-37-27-29-17-12-11-13-18-29/h11-14,17-19,30-31,36H,15-16,20-28H2,1-10H3/b19-14+/t30-,31-/m0/s1
InChIKeyDRBAKGPGIZAKBN-NYGBNSOISA-N
XLogP10.86
TPSA38.69 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds14
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500715.32
LogP ≤ 510.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze (2S)-1-[2-[(E,2R)-5-[2-[tert-butyl(dimethyl)silyl]-1,3-dithian-2-yl]-2-[tert-butyl(dimethyl)silyl]oxypent-3-enyl]-1,3-dithian-2-yl]-3-phenylmethoxypropan-2-ol with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S)-1-[2-[(E,2R)-5-[2-[tert-butyl(dimethyl)silyl]-1,3-dithian-2-yl]-2-[tert-butyl(dimethyl)silyl]oxypent-3-enyl]-1,3-dithian-2-yl]-3-phenylmethoxypropan-2-ol?
The IUPAC name of (2S)-1-[2-[(E,2R)-5-[2-[tert-butyl(dimethyl)silyl]-1,3-dithian-2-yl]-2-[tert-butyl(dimethyl)silyl]oxypent-3-enyl]-1,3-dithian-2-yl]-3-phenylmethoxypropan-2-ol (CID 134936486) is (2S)-1-[2-[(E,2R)-5-[2-[tert-butyl(dimethyl)silyl]-1,3-dithian-2-yl]-2-[tert-butyl(dimethyl)silyl]oxypent-3-enyl]-1,3-dithian-2-yl]-3-phenylmethoxypropan-2-ol.
What is the SMILES notation for (2S)-1-[2-[(E,2R)-5-[2-[tert-butyl(dimethyl)silyl]-1,3-dithian-2-yl]-2-[tert-butyl(dimethyl)silyl]oxypent-3-enyl]-1,3-dithian-2-yl]-3-phenylmethoxypropan-2-ol?
The canonical SMILES for (2S)-1-[2-[(E,2R)-5-[2-[tert-butyl(dimethyl)silyl]-1,3-dithian-2-yl]-2-[tert-butyl(dimethyl)silyl]oxypent-3-enyl]-1,3-dithian-2-yl]-3-phenylmethoxypropan-2-ol is CC(C)(C)[Si](C)(C)O[C@@H](/C=C/CC1([Si](C)(C)C(C)(C)C)SCCCS1)CC1(C[C@H](O)COCc2ccccc2)SCCCS1.
What is the InChIKey of (2S)-1-[2-[(E,2R)-5-[2-[tert-butyl(dimethyl)silyl]-1,3-dithian-2-yl]-2-[tert-butyl(dimethyl)silyl]oxypent-3-enyl]-1,3-dithian-2-yl]-3-phenylmethoxypropan-2-ol?
The InChIKey is DRBAKGPGIZAKBN-NYGBNSOISA-N. The full InChI is InChI=1S/C35H62O3S4Si2/c1-32(2,3)43(7,8)35(41-23-16-24-42-35)20-14-19-31(38-44(9,10)33(4,5)6)26-34(39-21-15-22-40-34)25-30(36)28-37-27-29-17-12-11-13-18-29/h11-14,17-19,30-31,36H,15-16,20-28H2,1-10H3/b19-14+/t30-,31-/m0/s1.
What are the key properties of (2S)-1-[2-[(E,2R)-5-[2-[tert-butyl(dimethyl)silyl]-1,3-dithian-2-yl]-2-[tert-butyl(dimethyl)silyl]oxypent-3-enyl]-1,3-dithian-2-yl]-3-phenylmethoxypropan-2-ol?
(2S)-1-[2-[(E,2R)-5-[2-[tert-butyl(dimethyl)silyl]-1,3-dithian-2-yl]-2-[tert-butyl(dimethyl)silyl]oxypent-3-enyl]-1,3-dithian-2-yl]-3-phenylmethoxypropan-2-ol has a molecular weight of 715.32 g/mol, XLogP of 10.86, 14 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-[2-[(E,2R)-5-[2-[tert-butyl(dimethyl)silyl]-1,3-dithian-2-yl]-2-[tert-butyl(dimethyl)silyl]oxypent-3-enyl]-1,3-dithian-2-yl]-3-phenylmethoxypropan-2-ol is sourced from PubChem (CID 134936486), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).