(2R)-1-[2-[(2R)-2-[tert-butyl(dimethyl)silyl]oxy-3-phenylmethoxypropyl]-1,3-dithian-2-yl]-3-(2-methoxypropan-2-yloxy)propan-2-ol

C27H48O5S2Si — CID 102505082

IUPAC(2R)-1-[2-[(2R)-2-[tert-butyl(dimethyl)silyl]oxy-3-phenylmethoxypropyl]-1,3-dithian-2-yl]-3-(2-methoxypropan-2-yloxy)propan-2-ol
SMILESCOC(C)(C)OC[C@H](O)CC1(C[C@H](COCc2ccccc2)O[Si](C)(C)C(C)(C)C)SCCCS1
InChIInChI=1S/C27H48O5S2Si/c1-25(2,3)35(7,8)32-24(21-30-19-22-13-10-9-11-14-22)18-27(33-15-12-16-34-27)17-23(28)20-31-26(4,5)29-6/h9-11,13-14,23-24,28H,12,15-21H2,1-8H3/t23-,24-/m1/s1
InChIKeyGDTODHSYYCSMQC-DNQXCXABSA-N
MW544.90 g/mol
LogP6.70
Rot. Bonds14

About (2R)-1-[2-[(2R)-2-[tert-butyl(dimethyl)silyl]oxy-3-phenylmethoxypropyl]-1,3-dithian-2-yl]-3-(2-methoxypropan-2-yloxy)propan-2-ol

(2R)-1-[2-[(2R)-2-[tert-butyl(dimethyl)silyl]oxy-3-phenylmethoxypropyl]-1,3-dithian-2-yl]-3-(2-methoxypropan-2-yloxy)propan-2-ol (PubChem CID 102505082) has the molecular formula C27H48O5S2Si and a molecular weight of 544.90 g/mol. Its IUPAC name is (2R)-1-[2-[(2R)-2-[tert-butyl(dimethyl)silyl]oxy-3-phenylmethoxypropyl]-1,3-dithian-2-yl]-3-(2-methoxypropan-2-yloxy)propan-2-ol.

Molecular Properties

Compound Name(2R)-1-[2-[(2R)-2-[tert-butyl(dimethyl)silyl]oxy-3-phenylmethoxypropyl]-1,3-dithian-2-yl]-3-(2-methoxypropan-2-yloxy)propan-2-ol
PubChem CID102505082
Molecular FormulaC27H48O5S2Si
Molecular Weight544.90 g/mol
Exact Mass544.27
IUPAC Name(2R)-1-[2-[(2R)-2-[tert-butyl(dimethyl)silyl]oxy-3-phenylmethoxypropyl]-1,3-dithian-2-yl]-3-(2-methoxypropan-2-yloxy)propan-2-ol
SMILESCOC(C)(C)OC[C@H](O)CC1(C[C@H](COCc2ccccc2)O[Si](C)(C)C(C)(C)C)SCCCS1
InChIInChI=1S/C27H48O5S2Si/c1-25(2,3)35(7,8)32-24(21-30-19-22-13-10-9-11-14-22)18-27(33-15-12-16-34-27)17-23(28)20-31-26(4,5)29-6/h9-11,13-14,23-24,28H,12,15-21H2,1-8H3/t23-,24-/m1/s1
InChIKeyGDTODHSYYCSMQC-DNQXCXABSA-N
XLogP6.70
TPSA57.15 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds14
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500544.90
LogP ≤ 56.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2R)-1-[2-[(2R)-2-[tert-butyl(dimethyl)silyl]oxy-3-phenylmethoxypropyl]-1,3-dithian-2-yl]-3-(2-methoxypropan-2-yloxy)propan-2-ol?
The IUPAC name of (2R)-1-[2-[(2R)-2-[tert-butyl(dimethyl)silyl]oxy-3-phenylmethoxypropyl]-1,3-dithian-2-yl]-3-(2-methoxypropan-2-yloxy)propan-2-ol (CID 102505082) is (2R)-1-[2-[(2R)-2-[tert-butyl(dimethyl)silyl]oxy-3-phenylmethoxypropyl]-1,3-dithian-2-yl]-3-(2-methoxypropan-2-yloxy)propan-2-ol.
What is the SMILES notation for (2R)-1-[2-[(2R)-2-[tert-butyl(dimethyl)silyl]oxy-3-phenylmethoxypropyl]-1,3-dithian-2-yl]-3-(2-methoxypropan-2-yloxy)propan-2-ol?
The canonical SMILES for (2R)-1-[2-[(2R)-2-[tert-butyl(dimethyl)silyl]oxy-3-phenylmethoxypropyl]-1,3-dithian-2-yl]-3-(2-methoxypropan-2-yloxy)propan-2-ol is COC(C)(C)OC[C@H](O)CC1(C[C@H](COCc2ccccc2)O[Si](C)(C)C(C)(C)C)SCCCS1.
What is the InChIKey of (2R)-1-[2-[(2R)-2-[tert-butyl(dimethyl)silyl]oxy-3-phenylmethoxypropyl]-1,3-dithian-2-yl]-3-(2-methoxypropan-2-yloxy)propan-2-ol?
The InChIKey is GDTODHSYYCSMQC-DNQXCXABSA-N. The full InChI is InChI=1S/C27H48O5S2Si/c1-25(2,3)35(7,8)32-24(21-30-19-22-13-10-9-11-14-22)18-27(33-15-12-16-34-27)17-23(28)20-31-26(4,5)29-6/h9-11,13-14,23-24,28H,12,15-21H2,1-8H3/t23-,24-/m1/s1.
What are the key properties of (2R)-1-[2-[(2R)-2-[tert-butyl(dimethyl)silyl]oxy-3-phenylmethoxypropyl]-1,3-dithian-2-yl]-3-(2-methoxypropan-2-yloxy)propan-2-ol?
(2R)-1-[2-[(2R)-2-[tert-butyl(dimethyl)silyl]oxy-3-phenylmethoxypropyl]-1,3-dithian-2-yl]-3-(2-methoxypropan-2-yloxy)propan-2-ol has a molecular weight of 544.90 g/mol, XLogP of 6.70, 14 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-1-[2-[(2R)-2-[tert-butyl(dimethyl)silyl]oxy-3-phenylmethoxypropyl]-1,3-dithian-2-yl]-3-(2-methoxypropan-2-yloxy)propan-2-ol is sourced from PubChem (CID 102505082), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).