(2R,3R,4S,5S)-1-[tert-butyl(diphenyl)silyl]oxy-3,5-dimethyl-7-trimethylsilylhept-6-yne-2,4-diol

C28H42O3Si2 — CID 51002641

IUPAC(2R,3R,4S,5S)-1-[tert-butyl(diphenyl)silyl]oxy-3,5-dimethyl-7-trimethylsilylhept-6-yne-2,4-diol
SMILESC[C@H]([C@@H](O)[C@@H](C)C#C[Si](C)(C)C)[C@@H](O)CO[Si](c1ccccc1)(c1ccccc1)C(C)(C)C
InChIInChI=1S/C28H42O3Si2/c1-22(19-20-32(6,7)8)27(30)23(2)26(29)21-31-33(28(3,4)5,24-15-11-9-12-16-24)25-17-13-10-14-18-25/h9-18,22-23,26-27,29-30H,21H2,1-8H3/t22-,23-,26-,27-/m0/s1
InChIKeyMKGOVWHPVZDFSW-ZCUSHOGSSA-N
MW482.81 g/mol
LogP4.44
Rot. Bonds8

About (2R,3R,4S,5S)-1-[tert-butyl(diphenyl)silyl]oxy-3,5-dimethyl-7-trimethylsilylhept-6-yne-2,4-diol

(2R,3R,4S,5S)-1-[tert-butyl(diphenyl)silyl]oxy-3,5-dimethyl-7-trimethylsilylhept-6-yne-2,4-diol (PubChem CID 51002641) has the molecular formula C28H42O3Si2 and a molecular weight of 482.81 g/mol. Its IUPAC name is (2R,3R,4S,5S)-1-[tert-butyl(diphenyl)silyl]oxy-3,5-dimethyl-7-trimethylsilylhept-6-yne-2,4-diol.

Molecular Properties

Compound Name(2R,3R,4S,5S)-1-[tert-butyl(diphenyl)silyl]oxy-3,5-dimethyl-7-trimethylsilylhept-6-yne-2,4-diol
PubChem CID51002641
Molecular FormulaC28H42O3Si2
Molecular Weight482.81 g/mol
Exact Mass482.27
IUPAC Name(2R,3R,4S,5S)-1-[tert-butyl(diphenyl)silyl]oxy-3,5-dimethyl-7-trimethylsilylhept-6-yne-2,4-diol
SMILESC[C@H]([C@@H](O)[C@@H](C)C#C[Si](C)(C)C)[C@@H](O)CO[Si](c1ccccc1)(c1ccccc1)C(C)(C)C
InChIInChI=1S/C28H42O3Si2/c1-22(19-20-32(6,7)8)27(30)23(2)26(29)21-31-33(28(3,4)5,24-15-11-9-12-16-24)25-17-13-10-14-18-25/h9-18,22-23,26-27,29-30H,21H2,1-8H3/t22-,23-,26-,27-/m0/s1
InChIKeyMKGOVWHPVZDFSW-ZCUSHOGSSA-N
XLogP4.44
TPSA49.69 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500482.81
LogP ≤ 54.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2R,3R,4S,5S)-1-[tert-butyl(diphenyl)silyl]oxy-3,5-dimethyl-7-trimethylsilylhept-6-yne-2,4-diol?
The IUPAC name of (2R,3R,4S,5S)-1-[tert-butyl(diphenyl)silyl]oxy-3,5-dimethyl-7-trimethylsilylhept-6-yne-2,4-diol (CID 51002641) is (2R,3R,4S,5S)-1-[tert-butyl(diphenyl)silyl]oxy-3,5-dimethyl-7-trimethylsilylhept-6-yne-2,4-diol.
What is the SMILES notation for (2R,3R,4S,5S)-1-[tert-butyl(diphenyl)silyl]oxy-3,5-dimethyl-7-trimethylsilylhept-6-yne-2,4-diol?
The canonical SMILES for (2R,3R,4S,5S)-1-[tert-butyl(diphenyl)silyl]oxy-3,5-dimethyl-7-trimethylsilylhept-6-yne-2,4-diol is C[C@H]([C@@H](O)[C@@H](C)C#C[Si](C)(C)C)[C@@H](O)CO[Si](c1ccccc1)(c1ccccc1)C(C)(C)C.
What is the InChIKey of (2R,3R,4S,5S)-1-[tert-butyl(diphenyl)silyl]oxy-3,5-dimethyl-7-trimethylsilylhept-6-yne-2,4-diol?
The InChIKey is MKGOVWHPVZDFSW-ZCUSHOGSSA-N. The full InChI is InChI=1S/C28H42O3Si2/c1-22(19-20-32(6,7)8)27(30)23(2)26(29)21-31-33(28(3,4)5,24-15-11-9-12-16-24)25-17-13-10-14-18-25/h9-18,22-23,26-27,29-30H,21H2,1-8H3/t22-,23-,26-,27-/m0/s1.
What are the key properties of (2R,3R,4S,5S)-1-[tert-butyl(diphenyl)silyl]oxy-3,5-dimethyl-7-trimethylsilylhept-6-yne-2,4-diol?
(2R,3R,4S,5S)-1-[tert-butyl(diphenyl)silyl]oxy-3,5-dimethyl-7-trimethylsilylhept-6-yne-2,4-diol has a molecular weight of 482.81 g/mol, XLogP of 4.44, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3R,4S,5S)-1-[tert-butyl(diphenyl)silyl]oxy-3,5-dimethyl-7-trimethylsilylhept-6-yne-2,4-diol is sourced from PubChem (CID 51002641), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).