(2R,4R)-4-[tert-butyl(dimethyl)silyl]oxy-1-[2-[2-(4-methoxyphenyl)ethyl]-1,3-dithian-2-yl]pentadecan-2-ol

C34H62O3S2Si — CID 71624026

IUPAC(2R,4R)-4-[tert-butyl(dimethyl)silyl]oxy-1-[2-[2-(4-methoxyphenyl)ethyl]-1,3-dithian-2-yl]pentadecan-2-ol
SMILESCCCCCCCCCCC[C@H](C[C@@H](O)CC1(CCc2ccc(OC)cc2)SCCCS1)O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C34H62O3S2Si/c1-8-9-10-11-12-13-14-15-16-18-32(37-40(6,7)33(2,3)4)27-30(35)28-34(38-25-17-26-39-34)24-23-29-19-21-31(36-5)22-20-29/h19-22,30,32,35H,8-18,23-28H2,1-7H3/t30-,32-/m1/s1
InChIKeyBRFQSZLJLLJVBK-XLJNKUFUSA-N
MW611.09 g/mol
LogP10.65
Rot. Bonds20

About (2R,4R)-4-[tert-butyl(dimethyl)silyl]oxy-1-[2-[2-(4-methoxyphenyl)ethyl]-1,3-dithian-2-yl]pentadecan-2-ol

(2R,4R)-4-[tert-butyl(dimethyl)silyl]oxy-1-[2-[2-(4-methoxyphenyl)ethyl]-1,3-dithian-2-yl]pentadecan-2-ol (PubChem CID 71624026) has the molecular formula C34H62O3S2Si and a molecular weight of 611.09 g/mol. Its IUPAC name is (2R,4R)-4-[tert-butyl(dimethyl)silyl]oxy-1-[2-[2-(4-methoxyphenyl)ethyl]-1,3-dithian-2-yl]pentadecan-2-ol.

Molecular Properties

Compound Name(2R,4R)-4-[tert-butyl(dimethyl)silyl]oxy-1-[2-[2-(4-methoxyphenyl)ethyl]-1,3-dithian-2-yl]pentadecan-2-ol
PubChem CID71624026
Molecular FormulaC34H62O3S2Si
Molecular Weight611.09 g/mol
Exact Mass610.39
IUPAC Name(2R,4R)-4-[tert-butyl(dimethyl)silyl]oxy-1-[2-[2-(4-methoxyphenyl)ethyl]-1,3-dithian-2-yl]pentadecan-2-ol
SMILESCCCCCCCCCCC[C@H](C[C@@H](O)CC1(CCc2ccc(OC)cc2)SCCCS1)O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C34H62O3S2Si/c1-8-9-10-11-12-13-14-15-16-18-32(37-40(6,7)33(2,3)4)27-30(35)28-34(38-25-17-26-39-34)24-23-29-19-21-31(36-5)22-20-29/h19-22,30,32,35H,8-18,23-28H2,1-7H3/t30-,32-/m1/s1
InChIKeyBRFQSZLJLLJVBK-XLJNKUFUSA-N
XLogP10.65
TPSA38.69 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds20
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500611.09
LogP ≤ 510.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2R,4R)-4-[tert-butyl(dimethyl)silyl]oxy-1-[2-[2-(4-methoxyphenyl)ethyl]-1,3-dithian-2-yl]pentadecan-2-ol?
The IUPAC name of (2R,4R)-4-[tert-butyl(dimethyl)silyl]oxy-1-[2-[2-(4-methoxyphenyl)ethyl]-1,3-dithian-2-yl]pentadecan-2-ol (CID 71624026) is (2R,4R)-4-[tert-butyl(dimethyl)silyl]oxy-1-[2-[2-(4-methoxyphenyl)ethyl]-1,3-dithian-2-yl]pentadecan-2-ol.
What is the SMILES notation for (2R,4R)-4-[tert-butyl(dimethyl)silyl]oxy-1-[2-[2-(4-methoxyphenyl)ethyl]-1,3-dithian-2-yl]pentadecan-2-ol?
The canonical SMILES for (2R,4R)-4-[tert-butyl(dimethyl)silyl]oxy-1-[2-[2-(4-methoxyphenyl)ethyl]-1,3-dithian-2-yl]pentadecan-2-ol is CCCCCCCCCCC[C@H](C[C@@H](O)CC1(CCc2ccc(OC)cc2)SCCCS1)O[Si](C)(C)C(C)(C)C.
What is the InChIKey of (2R,4R)-4-[tert-butyl(dimethyl)silyl]oxy-1-[2-[2-(4-methoxyphenyl)ethyl]-1,3-dithian-2-yl]pentadecan-2-ol?
The InChIKey is BRFQSZLJLLJVBK-XLJNKUFUSA-N. The full InChI is InChI=1S/C34H62O3S2Si/c1-8-9-10-11-12-13-14-15-16-18-32(37-40(6,7)33(2,3)4)27-30(35)28-34(38-25-17-26-39-34)24-23-29-19-21-31(36-5)22-20-29/h19-22,30,32,35H,8-18,23-28H2,1-7H3/t30-,32-/m1/s1.
What are the key properties of (2R,4R)-4-[tert-butyl(dimethyl)silyl]oxy-1-[2-[2-(4-methoxyphenyl)ethyl]-1,3-dithian-2-yl]pentadecan-2-ol?
(2R,4R)-4-[tert-butyl(dimethyl)silyl]oxy-1-[2-[2-(4-methoxyphenyl)ethyl]-1,3-dithian-2-yl]pentadecan-2-ol has a molecular weight of 611.09 g/mol, XLogP of 10.65, 20 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,4R)-4-[tert-butyl(dimethyl)silyl]oxy-1-[2-[2-(4-methoxyphenyl)ethyl]-1,3-dithian-2-yl]pentadecan-2-ol is sourced from PubChem (CID 71624026), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).