[(2R,3R,4S,5R,6R)-6-ethynyl-3,4,5-tris[tri(propan-2-yl)silyloxy]oxan-2-yl]methanol

C35H72O5Si3 — CID 90238092

IUPAC[(2R,3R,4S,5R,6R)-6-ethynyl-3,4,5-tris[tri(propan-2-yl)silyloxy]oxan-2-yl]methanol
SMILESC#C[C@H]1O[C@H](CO)[C@@H](O[Si](C(C)C)(C(C)C)C(C)C)[C@@H](O[Si](C(C)C)(C(C)C)C(C)C)[C@@H]1O[Si](C(C)C)(C(C)C)C(C)C
InChIInChI=1S/C35H72O5Si3/c1-20-31-33(38-41(22(2)3,23(4)5)24(6)7)35(40-43(28(14)15,29(16)17)30(18)19)34(32(21-36)37-31)39-42(25(8)9,26(10)11)27(12)13/h1,22-36H,21H2,2-19H3/t31-,32-,33-,34-,35+/m1/s1
InChIKeyNCUWQCKUEWEEJB-JSMUHSIHSA-N
MW657.21 g/mol
LogP10.06
Rot. Bonds16

About [(2R,3R,4S,5R,6R)-6-ethynyl-3,4,5-tris[tri(propan-2-yl)silyloxy]oxan-2-yl]methanol

[(2R,3R,4S,5R,6R)-6-ethynyl-3,4,5-tris[tri(propan-2-yl)silyloxy]oxan-2-yl]methanol (PubChem CID 90238092) has the molecular formula C35H72O5Si3 and a molecular weight of 657.21 g/mol. Its IUPAC name is [(2R,3R,4S,5R,6R)-6-ethynyl-3,4,5-tris[tri(propan-2-yl)silyloxy]oxan-2-yl]methanol.

Molecular Properties

Compound Name[(2R,3R,4S,5R,6R)-6-ethynyl-3,4,5-tris[tri(propan-2-yl)silyloxy]oxan-2-yl]methanol
PubChem CID90238092
Molecular FormulaC35H72O5Si3
Molecular Weight657.21 g/mol
Exact Mass656.47
IUPAC Name[(2R,3R,4S,5R,6R)-6-ethynyl-3,4,5-tris[tri(propan-2-yl)silyloxy]oxan-2-yl]methanol
SMILESC#C[C@H]1O[C@H](CO)[C@@H](O[Si](C(C)C)(C(C)C)C(C)C)[C@@H](O[Si](C(C)C)(C(C)C)C(C)C)[C@@H]1O[Si](C(C)C)(C(C)C)C(C)C
InChIInChI=1S/C35H72O5Si3/c1-20-31-33(38-41(22(2)3,23(4)5)24(6)7)35(40-43(28(14)15,29(16)17)30(18)19)34(32(21-36)37-31)39-42(25(8)9,26(10)11)27(12)13/h1,22-36H,21H2,2-19H3/t31-,32-,33-,34-,35+/m1/s1
InChIKeyNCUWQCKUEWEEJB-JSMUHSIHSA-N
XLogP10.06
TPSA57.15 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds16
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500657.21
LogP ≤ 510.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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,5R,6R)-6-ethynyl-3,4,5-tris[tri(propan-2-yl)silyloxy]oxan-2-yl]methanol?
The IUPAC name of [(2R,3R,4S,5R,6R)-6-ethynyl-3,4,5-tris[tri(propan-2-yl)silyloxy]oxan-2-yl]methanol (CID 90238092) is [(2R,3R,4S,5R,6R)-6-ethynyl-3,4,5-tris[tri(propan-2-yl)silyloxy]oxan-2-yl]methanol.
What is the SMILES notation for [(2R,3R,4S,5R,6R)-6-ethynyl-3,4,5-tris[tri(propan-2-yl)silyloxy]oxan-2-yl]methanol?
The canonical SMILES for [(2R,3R,4S,5R,6R)-6-ethynyl-3,4,5-tris[tri(propan-2-yl)silyloxy]oxan-2-yl]methanol is C#C[C@H]1O[C@H](CO)[C@@H](O[Si](C(C)C)(C(C)C)C(C)C)[C@@H](O[Si](C(C)C)(C(C)C)C(C)C)[C@@H]1O[Si](C(C)C)(C(C)C)C(C)C.
What is the InChIKey of [(2R,3R,4S,5R,6R)-6-ethynyl-3,4,5-tris[tri(propan-2-yl)silyloxy]oxan-2-yl]methanol?
The InChIKey is NCUWQCKUEWEEJB-JSMUHSIHSA-N. The full InChI is InChI=1S/C35H72O5Si3/c1-20-31-33(38-41(22(2)3,23(4)5)24(6)7)35(40-43(28(14)15,29(16)17)30(18)19)34(32(21-36)37-31)39-42(25(8)9,26(10)11)27(12)13/h1,22-36H,21H2,2-19H3/t31-,32-,33-,34-,35+/m1/s1.
What are the key properties of [(2R,3R,4S,5R,6R)-6-ethynyl-3,4,5-tris[tri(propan-2-yl)silyloxy]oxan-2-yl]methanol?
[(2R,3R,4S,5R,6R)-6-ethynyl-3,4,5-tris[tri(propan-2-yl)silyloxy]oxan-2-yl]methanol has a molecular weight of 657.21 g/mol, XLogP of 10.06, 16 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3R,4S,5R,6R)-6-ethynyl-3,4,5-tris[tri(propan-2-yl)silyloxy]oxan-2-yl]methanol is sourced from PubChem (CID 90238092), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).