(5R,6S)-8-[tert-butyl(diphenyl)silyl]oxy-5-(methoxymethoxy)-6-methyloct-2-yn-1-ol

C27H38O4Si — CID 134972368

IUPAC(5R,6S)-8-[tert-butyl(diphenyl)silyl]oxy-5-(methoxymethoxy)-6-methyloct-2-yn-1-ol
SMILESCOCO[C@H](CC#CCO)[C@@H](C)CCO[Si](c1ccccc1)(c1ccccc1)C(C)(C)C
InChIInChI=1S/C27H38O4Si/c1-23(26(30-22-29-5)18-12-13-20-28)19-21-31-32(27(2,3)4,24-14-8-6-9-15-24)25-16-10-7-11-17-25/h6-11,14-17,23,26,28H,18-22H2,1-5H3/t23-,26+/m0/s1
InChIKeyVCIVDVCETNHLTD-JYFHCDHNSA-N
MW454.68 g/mol
LogP3.96
Rot. Bonds11

About (5R,6S)-8-[tert-butyl(diphenyl)silyl]oxy-5-(methoxymethoxy)-6-methyloct-2-yn-1-ol

(5R,6S)-8-[tert-butyl(diphenyl)silyl]oxy-5-(methoxymethoxy)-6-methyloct-2-yn-1-ol (PubChem CID 134972368) has the molecular formula C27H38O4Si and a molecular weight of 454.68 g/mol. Its IUPAC name is (5R,6S)-8-[tert-butyl(diphenyl)silyl]oxy-5-(methoxymethoxy)-6-methyloct-2-yn-1-ol.

Molecular Properties

Compound Name(5R,6S)-8-[tert-butyl(diphenyl)silyl]oxy-5-(methoxymethoxy)-6-methyloct-2-yn-1-ol
PubChem CID134972368
Molecular FormulaC27H38O4Si
Molecular Weight454.68 g/mol
Exact Mass454.25
IUPAC Name(5R,6S)-8-[tert-butyl(diphenyl)silyl]oxy-5-(methoxymethoxy)-6-methyloct-2-yn-1-ol
SMILESCOCO[C@H](CC#CCO)[C@@H](C)CCO[Si](c1ccccc1)(c1ccccc1)C(C)(C)C
InChIInChI=1S/C27H38O4Si/c1-23(26(30-22-29-5)18-12-13-20-28)19-21-31-32(27(2,3)4,24-14-8-6-9-15-24)25-16-10-7-11-17-25/h6-11,14-17,23,26,28H,18-22H2,1-5H3/t23-,26+/m0/s1
InChIKeyVCIVDVCETNHLTD-JYFHCDHNSA-N
XLogP3.96
TPSA47.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.68
LogP ≤ 53.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (5R,6S)-8-[tert-butyl(diphenyl)silyl]oxy-5-(methoxymethoxy)-6-methyloct-2-yn-1-ol?
The IUPAC name of (5R,6S)-8-[tert-butyl(diphenyl)silyl]oxy-5-(methoxymethoxy)-6-methyloct-2-yn-1-ol (CID 134972368) is (5R,6S)-8-[tert-butyl(diphenyl)silyl]oxy-5-(methoxymethoxy)-6-methyloct-2-yn-1-ol.
What is the SMILES notation for (5R,6S)-8-[tert-butyl(diphenyl)silyl]oxy-5-(methoxymethoxy)-6-methyloct-2-yn-1-ol?
The canonical SMILES for (5R,6S)-8-[tert-butyl(diphenyl)silyl]oxy-5-(methoxymethoxy)-6-methyloct-2-yn-1-ol is COCO[C@H](CC#CCO)[C@@H](C)CCO[Si](c1ccccc1)(c1ccccc1)C(C)(C)C.
What is the InChIKey of (5R,6S)-8-[tert-butyl(diphenyl)silyl]oxy-5-(methoxymethoxy)-6-methyloct-2-yn-1-ol?
The InChIKey is VCIVDVCETNHLTD-JYFHCDHNSA-N. The full InChI is InChI=1S/C27H38O4Si/c1-23(26(30-22-29-5)18-12-13-20-28)19-21-31-32(27(2,3)4,24-14-8-6-9-15-24)25-16-10-7-11-17-25/h6-11,14-17,23,26,28H,18-22H2,1-5H3/t23-,26+/m0/s1.
What are the key properties of (5R,6S)-8-[tert-butyl(diphenyl)silyl]oxy-5-(methoxymethoxy)-6-methyloct-2-yn-1-ol?
(5R,6S)-8-[tert-butyl(diphenyl)silyl]oxy-5-(methoxymethoxy)-6-methyloct-2-yn-1-ol has a molecular weight of 454.68 g/mol, XLogP of 3.96, 11 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5R,6S)-8-[tert-butyl(diphenyl)silyl]oxy-5-(methoxymethoxy)-6-methyloct-2-yn-1-ol is sourced from PubChem (CID 134972368), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).