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

C27H56O2S2Si — CID 46830435

IUPAC(2R,4R)-4-[tert-butyl(dimethyl)silyl]oxy-1-(1,3-dithian-2-yl)heptadecan-2-ol
SMILESCCCCCCCCCCCCC[C@H](C[C@@H](O)CC1SCCCS1)O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C27H56O2S2Si/c1-7-8-9-10-11-12-13-14-15-16-17-19-25(29-32(5,6)27(2,3)4)22-24(28)23-26-30-20-18-21-31-26/h24-26,28H,7-23H2,1-6H3/t24-,25-/m1/s1
InChIKeyHZZHSNHEVKBRAH-JWQCQUIFSA-N
MW504.96 g/mol
LogP9.42
Rot. Bonds18

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

(2R,4R)-4-[tert-butyl(dimethyl)silyl]oxy-1-(1,3-dithian-2-yl)heptadecan-2-ol (PubChem CID 46830435) has the molecular formula C27H56O2S2Si and a molecular weight of 504.96 g/mol. Its IUPAC name is (2R,4R)-4-[tert-butyl(dimethyl)silyl]oxy-1-(1,3-dithian-2-yl)heptadecan-2-ol.

Molecular Properties

Compound Name(2R,4R)-4-[tert-butyl(dimethyl)silyl]oxy-1-(1,3-dithian-2-yl)heptadecan-2-ol
PubChem CID46830435
Molecular FormulaC27H56O2S2Si
Molecular Weight504.96 g/mol
Exact Mass504.35
IUPAC Name(2R,4R)-4-[tert-butyl(dimethyl)silyl]oxy-1-(1,3-dithian-2-yl)heptadecan-2-ol
SMILESCCCCCCCCCCCCC[C@H](C[C@@H](O)CC1SCCCS1)O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C27H56O2S2Si/c1-7-8-9-10-11-12-13-14-15-16-17-19-25(29-32(5,6)27(2,3)4)22-24(28)23-26-30-20-18-21-31-26/h24-26,28H,7-23H2,1-6H3/t24-,25-/m1/s1
InChIKeyHZZHSNHEVKBRAH-JWQCQUIFSA-N
XLogP9.42
TPSA29.46 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds18
Heavy Atoms32
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500504.96
LogP ≤ 59.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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-(1,3-dithian-2-yl)heptadecan-2-ol?
The IUPAC name of (2R,4R)-4-[tert-butyl(dimethyl)silyl]oxy-1-(1,3-dithian-2-yl)heptadecan-2-ol (CID 46830435) is (2R,4R)-4-[tert-butyl(dimethyl)silyl]oxy-1-(1,3-dithian-2-yl)heptadecan-2-ol.
What is the SMILES notation for (2R,4R)-4-[tert-butyl(dimethyl)silyl]oxy-1-(1,3-dithian-2-yl)heptadecan-2-ol?
The canonical SMILES for (2R,4R)-4-[tert-butyl(dimethyl)silyl]oxy-1-(1,3-dithian-2-yl)heptadecan-2-ol is CCCCCCCCCCCCC[C@H](C[C@@H](O)CC1SCCCS1)O[Si](C)(C)C(C)(C)C.
What is the InChIKey of (2R,4R)-4-[tert-butyl(dimethyl)silyl]oxy-1-(1,3-dithian-2-yl)heptadecan-2-ol?
The InChIKey is HZZHSNHEVKBRAH-JWQCQUIFSA-N. The full InChI is InChI=1S/C27H56O2S2Si/c1-7-8-9-10-11-12-13-14-15-16-17-19-25(29-32(5,6)27(2,3)4)22-24(28)23-26-30-20-18-21-31-26/h24-26,28H,7-23H2,1-6H3/t24-,25-/m1/s1.
What are the key properties of (2R,4R)-4-[tert-butyl(dimethyl)silyl]oxy-1-(1,3-dithian-2-yl)heptadecan-2-ol?
(2R,4R)-4-[tert-butyl(dimethyl)silyl]oxy-1-(1,3-dithian-2-yl)heptadecan-2-ol has a molecular weight of 504.96 g/mol, XLogP of 9.42, 18 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,4R)-4-[tert-butyl(dimethyl)silyl]oxy-1-(1,3-dithian-2-yl)heptadecan-2-ol is sourced from PubChem (CID 46830435), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).