(4S,5R)-4-[(1R)-1-[tert-butyl(dimethyl)silyl]oxypentadecyl]-2,2-dimethyl-1,3-dioxan-5-ol

C27H56O4Si — CID 25022950

IUPAC(4S,5R)-4-[(1R)-1-[tert-butyl(dimethyl)silyl]oxypentadecyl]-2,2-dimethyl-1,3-dioxan-5-ol
SMILESCCCCCCCCCCCCCC[C@@H](O[Si](C)(C)C(C)(C)C)[C@H]1OC(C)(C)OC[C@H]1O
InChIInChI=1S/C27H56O4Si/c1-9-10-11-12-13-14-15-16-17-18-19-20-21-24(31-32(7,8)26(2,3)4)25-23(28)22-29-27(5,6)30-25/h23-25,28H,9-22H2,1-8H3/t23-,24-,25+/m1/s1
InChIKeyVYZRXSHHARBBLU-SDHSZQHLSA-N
MW472.83 g/mol
LogP7.98
Rot. Bonds16

About (4S,5R)-4-[(1R)-1-[tert-butyl(dimethyl)silyl]oxypentadecyl]-2,2-dimethyl-1,3-dioxan-5-ol

(4S,5R)-4-[(1R)-1-[tert-butyl(dimethyl)silyl]oxypentadecyl]-2,2-dimethyl-1,3-dioxan-5-ol (PubChem CID 25022950) has the molecular formula C27H56O4Si and a molecular weight of 472.83 g/mol. Its IUPAC name is (4S,5R)-4-[(1R)-1-[tert-butyl(dimethyl)silyl]oxypentadecyl]-2,2-dimethyl-1,3-dioxan-5-ol.

Molecular Properties

Compound Name(4S,5R)-4-[(1R)-1-[tert-butyl(dimethyl)silyl]oxypentadecyl]-2,2-dimethyl-1,3-dioxan-5-ol
PubChem CID25022950
Molecular FormulaC27H56O4Si
Molecular Weight472.83 g/mol
Exact Mass472.39
IUPAC Name(4S,5R)-4-[(1R)-1-[tert-butyl(dimethyl)silyl]oxypentadecyl]-2,2-dimethyl-1,3-dioxan-5-ol
SMILESCCCCCCCCCCCCCC[C@@H](O[Si](C)(C)C(C)(C)C)[C@H]1OC(C)(C)OC[C@H]1O
InChIInChI=1S/C27H56O4Si/c1-9-10-11-12-13-14-15-16-17-18-19-20-21-24(31-32(7,8)26(2,3)4)25-23(28)22-29-27(5,6)30-25/h23-25,28H,9-22H2,1-8H3/t23-,24-,25+/m1/s1
InChIKeyVYZRXSHHARBBLU-SDHSZQHLSA-N
XLogP7.98
TPSA47.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds16
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500472.83
LogP ≤ 57.98
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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Related Compounds

US11241393, Sil 3
CID 59502263
US11241393, Sil 2
CID 59502273
(2,2-Dimethyl-6-tridecyl-1,3-dioxan-4-yl)methanol
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(2S)-4-[tert-butyl(dimethyl)silyl]oxy-1-hexadecoxybutan-2-ol
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(2R,3S,6S)-2-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-6-methyloxan-3-ol
CID 10492591
(1R,2S)-1-[(2R,3R,4S,5R,6R)-6-[(2R)-2-[tert-butyl(dimethyl)silyl]oxy-3-methoxypropyl]-4-hydroxy-2-methoxy-3,5-dimethyloxan-2-yl]propane-1,2-diol
CID 10961103
[(4R,6R)-6-[[(4S,6S)-6-[[(4R,6R)-6-[[tert-butyl(dimethyl)silyl]oxymethyl]-2,2-dimethyl-1,3-dioxan-4-yl]methyl]-2,2-dimethyl-1,3-dioxan-4-yl]methyl]-2,2-dimethyl-1,3-dioxan-4-yl]methanol
CID 11060650
2-[(4S,6R)-6-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-2,2-dimethyl-1,3-dioxan-4-yl]ethanol
CID 11404374
methyl 2,6-di-O-t-butyldimethylsilyl-beta-d-glucopyranoside
CID 12121976
(1R)-1-[(4R,5S)-5-[(6R)-6-[tert-butyl(dimethyl)silyl]oxyheptyl]-2,2-dimethyl-1,3-dioxolan-4-yl]ethane-1,2-diol
CID 44515761
(4S,6S)-4-[tert-butyl(dimethyl)silyl]oxy-6-(methoxymethoxy)undecan-1-ol
CID 57326346
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Frequently Asked Questions

What is the IUPAC name of (4S,5R)-4-[(1R)-1-[tert-butyl(dimethyl)silyl]oxypentadecyl]-2,2-dimethyl-1,3-dioxan-5-ol?
The IUPAC name of (4S,5R)-4-[(1R)-1-[tert-butyl(dimethyl)silyl]oxypentadecyl]-2,2-dimethyl-1,3-dioxan-5-ol (CID 25022950) is (4S,5R)-4-[(1R)-1-[tert-butyl(dimethyl)silyl]oxypentadecyl]-2,2-dimethyl-1,3-dioxan-5-ol.
What is the SMILES notation for (4S,5R)-4-[(1R)-1-[tert-butyl(dimethyl)silyl]oxypentadecyl]-2,2-dimethyl-1,3-dioxan-5-ol?
The canonical SMILES for (4S,5R)-4-[(1R)-1-[tert-butyl(dimethyl)silyl]oxypentadecyl]-2,2-dimethyl-1,3-dioxan-5-ol is CCCCCCCCCCCCCC[C@@H](O[Si](C)(C)C(C)(C)C)[C@H]1OC(C)(C)OC[C@H]1O.
What is the InChIKey of (4S,5R)-4-[(1R)-1-[tert-butyl(dimethyl)silyl]oxypentadecyl]-2,2-dimethyl-1,3-dioxan-5-ol?
The InChIKey is VYZRXSHHARBBLU-SDHSZQHLSA-N. The full InChI is InChI=1S/C27H56O4Si/c1-9-10-11-12-13-14-15-16-17-18-19-20-21-24(31-32(7,8)26(2,3)4)25-23(28)22-29-27(5,6)30-25/h23-25,28H,9-22H2,1-8H3/t23-,24-,25+/m1/s1.
What are the key properties of (4S,5R)-4-[(1R)-1-[tert-butyl(dimethyl)silyl]oxypentadecyl]-2,2-dimethyl-1,3-dioxan-5-ol?
(4S,5R)-4-[(1R)-1-[tert-butyl(dimethyl)silyl]oxypentadecyl]-2,2-dimethyl-1,3-dioxan-5-ol has a molecular weight of 472.83 g/mol, XLogP of 7.98, 16 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4S,5R)-4-[(1R)-1-[tert-butyl(dimethyl)silyl]oxypentadecyl]-2,2-dimethyl-1,3-dioxan-5-ol is sourced from PubChem (CID 25022950), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).