(4S,5R,6R)-7-[tert-butyl(diphenyl)silyl]oxy-1-ethoxy-6-methyl-5-phenylmethoxyhept-1-yn-4-ol

C33H42O4Si — CID 11016890

IUPAC(4S,5R,6R)-7-[tert-butyl(diphenyl)silyl]oxy-1-ethoxy-6-methyl-5-phenylmethoxyhept-1-yn-4-ol
SMILESCCOC#CC[C@H](O)[C@H](OCc1ccccc1)[C@H](C)CO[Si](c1ccccc1)(c1ccccc1)C(C)(C)C
InChIInChI=1S/C33H42O4Si/c1-6-35-24-16-23-31(34)32(36-26-28-17-10-7-11-18-28)27(2)25-37-38(33(3,4)5,29-19-12-8-13-20-29)30-21-14-9-15-22-30/h7-15,17-22,27,31-32,34H,6,23,25-26H2,1-5H3/t27-,31+,32-/m1/s1
InChIKeyHDSGKICWLUPOBI-RKVVATLDSA-N
MW530.78 g/mol
LogP5.53
Rot. Bonds12

About (4S,5R,6R)-7-[tert-butyl(diphenyl)silyl]oxy-1-ethoxy-6-methyl-5-phenylmethoxyhept-1-yn-4-ol

(4S,5R,6R)-7-[tert-butyl(diphenyl)silyl]oxy-1-ethoxy-6-methyl-5-phenylmethoxyhept-1-yn-4-ol (PubChem CID 11016890) has the molecular formula C33H42O4Si and a molecular weight of 530.78 g/mol. Its IUPAC name is (4S,5R,6R)-7-[tert-butyl(diphenyl)silyl]oxy-1-ethoxy-6-methyl-5-phenylmethoxyhept-1-yn-4-ol.

Molecular Properties

Compound Name(4S,5R,6R)-7-[tert-butyl(diphenyl)silyl]oxy-1-ethoxy-6-methyl-5-phenylmethoxyhept-1-yn-4-ol
PubChem CID11016890
Molecular FormulaC33H42O4Si
Molecular Weight530.78 g/mol
Exact Mass530.29
IUPAC Name(4S,5R,6R)-7-[tert-butyl(diphenyl)silyl]oxy-1-ethoxy-6-methyl-5-phenylmethoxyhept-1-yn-4-ol
SMILESCCOC#CC[C@H](O)[C@H](OCc1ccccc1)[C@H](C)CO[Si](c1ccccc1)(c1ccccc1)C(C)(C)C
InChIInChI=1S/C33H42O4Si/c1-6-35-24-16-23-31(34)32(36-26-28-17-10-7-11-18-28)27(2)25-37-38(33(3,4)5,29-19-12-8-13-20-29)30-21-14-9-15-22-30/h7-15,17-22,27,31-32,34H,6,23,25-26H2,1-5H3/t27-,31+,32-/m1/s1
InChIKeyHDSGKICWLUPOBI-RKVVATLDSA-N
XLogP5.53
TPSA47.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500530.78
LogP ≤ 55.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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 (4S,5R,6R)-7-[tert-butyl(diphenyl)silyl]oxy-1-ethoxy-6-methyl-5-phenylmethoxyhept-1-yn-4-ol?
The IUPAC name of (4S,5R,6R)-7-[tert-butyl(diphenyl)silyl]oxy-1-ethoxy-6-methyl-5-phenylmethoxyhept-1-yn-4-ol (CID 11016890) is (4S,5R,6R)-7-[tert-butyl(diphenyl)silyl]oxy-1-ethoxy-6-methyl-5-phenylmethoxyhept-1-yn-4-ol.
What is the SMILES notation for (4S,5R,6R)-7-[tert-butyl(diphenyl)silyl]oxy-1-ethoxy-6-methyl-5-phenylmethoxyhept-1-yn-4-ol?
The canonical SMILES for (4S,5R,6R)-7-[tert-butyl(diphenyl)silyl]oxy-1-ethoxy-6-methyl-5-phenylmethoxyhept-1-yn-4-ol is CCOC#CC[C@H](O)[C@H](OCc1ccccc1)[C@H](C)CO[Si](c1ccccc1)(c1ccccc1)C(C)(C)C.
What is the InChIKey of (4S,5R,6R)-7-[tert-butyl(diphenyl)silyl]oxy-1-ethoxy-6-methyl-5-phenylmethoxyhept-1-yn-4-ol?
The InChIKey is HDSGKICWLUPOBI-RKVVATLDSA-N. The full InChI is InChI=1S/C33H42O4Si/c1-6-35-24-16-23-31(34)32(36-26-28-17-10-7-11-18-28)27(2)25-37-38(33(3,4)5,29-19-12-8-13-20-29)30-21-14-9-15-22-30/h7-15,17-22,27,31-32,34H,6,23,25-26H2,1-5H3/t27-,31+,32-/m1/s1.
What are the key properties of (4S,5R,6R)-7-[tert-butyl(diphenyl)silyl]oxy-1-ethoxy-6-methyl-5-phenylmethoxyhept-1-yn-4-ol?
(4S,5R,6R)-7-[tert-butyl(diphenyl)silyl]oxy-1-ethoxy-6-methyl-5-phenylmethoxyhept-1-yn-4-ol has a molecular weight of 530.78 g/mol, XLogP of 5.53, 12 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4S,5R,6R)-7-[tert-butyl(diphenyl)silyl]oxy-1-ethoxy-6-methyl-5-phenylmethoxyhept-1-yn-4-ol is sourced from PubChem (CID 11016890), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).