[(4R,5S)-5-[(2R,8R)-8-[tert-butyl(dimethyl)silyl]oxy-2-(methoxymethoxy)tridecyl]-2,2-dimethyl-1,3-dioxolan-4-yl]methanol

C27H56O6Si — CID 138967740

IUPAC[(4R,5S)-5-[(2R,8R)-8-[tert-butyl(dimethyl)silyl]oxy-2-(methoxymethoxy)tridecyl]-2,2-dimethyl-1,3-dioxolan-4-yl]methanol
SMILESCCCCC[C@H](CCCCC[C@H](C[C@@H]1OC(C)(C)O[C@@H]1CO)OCOC)O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C27H56O6Si/c1-10-11-13-16-22(33-34(8,9)26(2,3)4)17-14-12-15-18-23(30-21-29-7)19-24-25(20-28)32-27(5,6)31-24/h22-25,28H,10-21H2,1-9H3/t22-,23-,24+,25-/m1/s1
InChIKeyNYSIOKNUPMOXNQ-ZKGSSEMHSA-N
MW504.83 g/mol
LogP6.80
Rot. Bonds18

About [(4R,5S)-5-[(2R,8R)-8-[tert-butyl(dimethyl)silyl]oxy-2-(methoxymethoxy)tridecyl]-2,2-dimethyl-1,3-dioxolan-4-yl]methanol

[(4R,5S)-5-[(2R,8R)-8-[tert-butyl(dimethyl)silyl]oxy-2-(methoxymethoxy)tridecyl]-2,2-dimethyl-1,3-dioxolan-4-yl]methanol (PubChem CID 138967740) has the molecular formula C27H56O6Si and a molecular weight of 504.83 g/mol. Its IUPAC name is [(4R,5S)-5-[(2R,8R)-8-[tert-butyl(dimethyl)silyl]oxy-2-(methoxymethoxy)tridecyl]-2,2-dimethyl-1,3-dioxolan-4-yl]methanol.

Molecular Properties

Compound Name[(4R,5S)-5-[(2R,8R)-8-[tert-butyl(dimethyl)silyl]oxy-2-(methoxymethoxy)tridecyl]-2,2-dimethyl-1,3-dioxolan-4-yl]methanol
PubChem CID138967740
Molecular FormulaC27H56O6Si
Molecular Weight504.83 g/mol
Exact Mass504.38
IUPAC Name[(4R,5S)-5-[(2R,8R)-8-[tert-butyl(dimethyl)silyl]oxy-2-(methoxymethoxy)tridecyl]-2,2-dimethyl-1,3-dioxolan-4-yl]methanol
SMILESCCCCC[C@H](CCCCC[C@H](C[C@@H]1OC(C)(C)O[C@@H]1CO)OCOC)O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C27H56O6Si/c1-10-11-13-16-22(33-34(8,9)26(2,3)4)17-14-12-15-18-23(30-21-29-7)19-24-25(20-28)32-27(5,6)31-24/h22-25,28H,10-21H2,1-9H3/t22-,23-,24+,25-/m1/s1
InChIKeyNYSIOKNUPMOXNQ-ZKGSSEMHSA-N
XLogP6.80
TPSA66.38 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds18
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500504.83
LogP ≤ 56.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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 [(4R,5S)-5-[(2R,8R)-8-[tert-butyl(dimethyl)silyl]oxy-2-(methoxymethoxy)tridecyl]-2,2-dimethyl-1,3-dioxolan-4-yl]methanol?
The IUPAC name of [(4R,5S)-5-[(2R,8R)-8-[tert-butyl(dimethyl)silyl]oxy-2-(methoxymethoxy)tridecyl]-2,2-dimethyl-1,3-dioxolan-4-yl]methanol (CID 138967740) is [(4R,5S)-5-[(2R,8R)-8-[tert-butyl(dimethyl)silyl]oxy-2-(methoxymethoxy)tridecyl]-2,2-dimethyl-1,3-dioxolan-4-yl]methanol.
What is the SMILES notation for [(4R,5S)-5-[(2R,8R)-8-[tert-butyl(dimethyl)silyl]oxy-2-(methoxymethoxy)tridecyl]-2,2-dimethyl-1,3-dioxolan-4-yl]methanol?
The canonical SMILES for [(4R,5S)-5-[(2R,8R)-8-[tert-butyl(dimethyl)silyl]oxy-2-(methoxymethoxy)tridecyl]-2,2-dimethyl-1,3-dioxolan-4-yl]methanol is CCCCC[C@H](CCCCC[C@H](C[C@@H]1OC(C)(C)O[C@@H]1CO)OCOC)O[Si](C)(C)C(C)(C)C.
What is the InChIKey of [(4R,5S)-5-[(2R,8R)-8-[tert-butyl(dimethyl)silyl]oxy-2-(methoxymethoxy)tridecyl]-2,2-dimethyl-1,3-dioxolan-4-yl]methanol?
The InChIKey is NYSIOKNUPMOXNQ-ZKGSSEMHSA-N. The full InChI is InChI=1S/C27H56O6Si/c1-10-11-13-16-22(33-34(8,9)26(2,3)4)17-14-12-15-18-23(30-21-29-7)19-24-25(20-28)32-27(5,6)31-24/h22-25,28H,10-21H2,1-9H3/t22-,23-,24+,25-/m1/s1.
What are the key properties of [(4R,5S)-5-[(2R,8R)-8-[tert-butyl(dimethyl)silyl]oxy-2-(methoxymethoxy)tridecyl]-2,2-dimethyl-1,3-dioxolan-4-yl]methanol?
[(4R,5S)-5-[(2R,8R)-8-[tert-butyl(dimethyl)silyl]oxy-2-(methoxymethoxy)tridecyl]-2,2-dimethyl-1,3-dioxolan-4-yl]methanol has a molecular weight of 504.83 g/mol, XLogP of 6.80, 18 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(4R,5S)-5-[(2R,8R)-8-[tert-butyl(dimethyl)silyl]oxy-2-(methoxymethoxy)tridecyl]-2,2-dimethyl-1,3-dioxolan-4-yl]methanol is sourced from PubChem (CID 138967740), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).