(5S,6S,7R,8S,9S)-6,8,10-tris[[tert-butyl(dimethyl)silyl]oxy]-5,7,9-trimethyldec-1-yn-3-one

C31H64O4Si3 — CID 46895828

IUPAC(5S,6S,7R,8S,9S)-6,8,10-tris[[tert-butyl(dimethyl)silyl]oxy]-5,7,9-trimethyldec-1-yn-3-one
SMILESC#CC(=O)C[C@H](C)[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](C)[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H](C)CO[Si](C)(C)C(C)(C)C
InChIInChI=1S/C31H64O4Si3/c1-20-26(32)21-23(2)27(34-37(16,17)30(8,9)10)25(4)28(35-38(18,19)31(11,12)13)24(3)22-33-36(14,15)29(5,6)7/h1,23-25,27-28H,21-22H2,2-19H3/t23-,24-,25+,27-,28-/m0/s1
InChIKeyQDDYRVJXRVLCCV-WHOBFWAKSA-N
MW585.11 g/mol
LogP9.29
Rot. Bonds13

About (5S,6S,7R,8S,9S)-6,8,10-tris[[tert-butyl(dimethyl)silyl]oxy]-5,7,9-trimethyldec-1-yn-3-one

(5S,6S,7R,8S,9S)-6,8,10-tris[[tert-butyl(dimethyl)silyl]oxy]-5,7,9-trimethyldec-1-yn-3-one (PubChem CID 46895828) has the molecular formula C31H64O4Si3 and a molecular weight of 585.11 g/mol. Its IUPAC name is (5S,6S,7R,8S,9S)-6,8,10-tris[[tert-butyl(dimethyl)silyl]oxy]-5,7,9-trimethyldec-1-yn-3-one.

Molecular Properties

Compound Name(5S,6S,7R,8S,9S)-6,8,10-tris[[tert-butyl(dimethyl)silyl]oxy]-5,7,9-trimethyldec-1-yn-3-one
PubChem CID46895828
Molecular FormulaC31H64O4Si3
Molecular Weight585.11 g/mol
Exact Mass584.41
IUPAC Name(5S,6S,7R,8S,9S)-6,8,10-tris[[tert-butyl(dimethyl)silyl]oxy]-5,7,9-trimethyldec-1-yn-3-one
SMILESC#CC(=O)C[C@H](C)[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](C)[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H](C)CO[Si](C)(C)C(C)(C)C
InChIInChI=1S/C31H64O4Si3/c1-20-26(32)21-23(2)27(34-37(16,17)30(8,9)10)25(4)28(35-38(18,19)31(11,12)13)24(3)22-33-36(14,15)29(5,6)7/h1,23-25,27-28H,21-22H2,2-19H3/t23-,24-,25+,27-,28-/m0/s1
InChIKeyQDDYRVJXRVLCCV-WHOBFWAKSA-N
XLogP9.29
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds13
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500585.11
LogP ≤ 59.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_2', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

(5S,6S)-5-[tert-butyl(dimethyl)silyl]oxy-6-methylnon-8-yn-2-one
CID 154719880
(5R,6S)-5-methyl-6-tri(propan-2-yl)silyloxycyclooct-2-yn-1-one
CID 11296301
(7S,8R,10S,11S)-10,12-bis[[tert-butyl(dimethyl)silyl]oxy]-8-hydroxy-7,11-dimethyldodecan-2-one
CID 50916380
(6S,7S,8R,11S)-7,11,13-tris[[tert-butyl(dimethyl)silyl]oxy]-6,8,10,10-tetramethyltridecan-2-one
CID 101144070
1,10-Bis[[tert-butyl(dimethyl)silyl]oxy]-9-methyltetradecane-4,7-dione
CID 102103349
(2S,4S,6S)-4,8-bis[[tert-butyl(dimethyl)silyl]oxy]-2,6-dimethyloctanal
CID 132563337

Frequently Asked Questions

What is the IUPAC name of (5S,6S,7R,8S,9S)-6,8,10-tris[[tert-butyl(dimethyl)silyl]oxy]-5,7,9-trimethyldec-1-yn-3-one?
The IUPAC name of (5S,6S,7R,8S,9S)-6,8,10-tris[[tert-butyl(dimethyl)silyl]oxy]-5,7,9-trimethyldec-1-yn-3-one (CID 46895828) is (5S,6S,7R,8S,9S)-6,8,10-tris[[tert-butyl(dimethyl)silyl]oxy]-5,7,9-trimethyldec-1-yn-3-one.
What is the SMILES notation for (5S,6S,7R,8S,9S)-6,8,10-tris[[tert-butyl(dimethyl)silyl]oxy]-5,7,9-trimethyldec-1-yn-3-one?
The canonical SMILES for (5S,6S,7R,8S,9S)-6,8,10-tris[[tert-butyl(dimethyl)silyl]oxy]-5,7,9-trimethyldec-1-yn-3-one is C#CC(=O)C[C@H](C)[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](C)[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H](C)CO[Si](C)(C)C(C)(C)C.
What is the InChIKey of (5S,6S,7R,8S,9S)-6,8,10-tris[[tert-butyl(dimethyl)silyl]oxy]-5,7,9-trimethyldec-1-yn-3-one?
The InChIKey is QDDYRVJXRVLCCV-WHOBFWAKSA-N. The full InChI is InChI=1S/C31H64O4Si3/c1-20-26(32)21-23(2)27(34-37(16,17)30(8,9)10)25(4)28(35-38(18,19)31(11,12)13)24(3)22-33-36(14,15)29(5,6)7/h1,23-25,27-28H,21-22H2,2-19H3/t23-,24-,25+,27-,28-/m0/s1.
What are the key properties of (5S,6S,7R,8S,9S)-6,8,10-tris[[tert-butyl(dimethyl)silyl]oxy]-5,7,9-trimethyldec-1-yn-3-one?
(5S,6S,7R,8S,9S)-6,8,10-tris[[tert-butyl(dimethyl)silyl]oxy]-5,7,9-trimethyldec-1-yn-3-one has a molecular weight of 585.11 g/mol, XLogP of 9.29, 13 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5S,6S,7R,8S,9S)-6,8,10-tris[[tert-butyl(dimethyl)silyl]oxy]-5,7,9-trimethyldec-1-yn-3-one is sourced from PubChem (CID 46895828), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).