(5R,6S)-5-methyl-6-tri(propan-2-yl)silyloxycyclooct-2-yn-1-one

C18H32O2Si — CID 11296301

IUPAC(5R,6S)-5-methyl-6-tri(propan-2-yl)silyloxycyclooct-2-yn-1-one
SMILESCC(C)[Si](O[C@H]1CCC(=O)C#CC[C@H]1C)(C(C)C)C(C)C
InChIInChI=1S/C18H32O2Si/c1-13(2)21(14(3)4,15(5)6)20-18-12-11-17(19)10-8-9-16(18)7/h13-16,18H,9,11-12H2,1-7H3/t16-,18+/m1/s1
InChIKeyIWQPHDBKBBZWLM-AEFFLSMTSA-N
MW308.54 g/mol
LogP4.94
Rot. Bonds5

About (5R,6S)-5-methyl-6-tri(propan-2-yl)silyloxycyclooct-2-yn-1-one

(5R,6S)-5-methyl-6-tri(propan-2-yl)silyloxycyclooct-2-yn-1-one (PubChem CID 11296301) has the molecular formula C18H32O2Si and a molecular weight of 308.54 g/mol. Its IUPAC name is (5R,6S)-5-methyl-6-tri(propan-2-yl)silyloxycyclooct-2-yn-1-one.

Molecular Properties

Compound Name(5R,6S)-5-methyl-6-tri(propan-2-yl)silyloxycyclooct-2-yn-1-one
PubChem CID11296301
Molecular FormulaC18H32O2Si
Molecular Weight308.54 g/mol
Exact Mass308.22
IUPAC Name(5R,6S)-5-methyl-6-tri(propan-2-yl)silyloxycyclooct-2-yn-1-one
SMILESCC(C)[Si](O[C@H]1CCC(=O)C#CC[C@H]1C)(C(C)C)C(C)C
InChIInChI=1S/C18H32O2Si/c1-13(2)21(14(3)4,15(5)6)20-18-12-11-17(19)10-8-9-16(18)7/h13-16,18H,9,11-12H2,1-7H3/t16-,18+/m1/s1
InChIKeyIWQPHDBKBBZWLM-AEFFLSMTSA-N
XLogP4.94
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.54
LogP ≤ 54.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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

(4S,5S,6S)-4,6-dimethyl-5-triethylsilyloxyoctan-3-one
CID 11716179
(6S)-4,6-dimethyl-5-triethylsilyloxyoctan-3-one
CID 46197383
(5S,6S)-6-[tert-butyl(dimethyl)silyl]oxy-5,8-dimethylnonan-2-one
CID 132501472
(4S)-4-[tert-butyl(dimethyl)silyl]oxy-1-cyclohexylpent-2-yn-1-one
CID 134857745
4-[[Tert-butyl(dimethyl)silyl]oxymethyl]decan-2-one
CID 135076388
(5S,6S)-5-[tert-butyl(dimethyl)silyl]oxy-6-methylnon-8-yn-2-one
CID 154719880
(10S)-11-[tert-butyl(dimethyl)silyl]oxy-6,10-dimethylundecane-2,3-dione
CID 91029323
(4R,6R)-4-[tert-butyl(dimethyl)silyl]oxy-6-methyl-8-tri(propan-2-yl)silyloct-7-ynal
CID 145294785
5-[3-[Tert-butyl(dimethyl)silyl]oxyprop-1-ynyl]-2-methylundecan-3-one
CID 10831861
(3R,5S,6S,7S)-6-[tert-butyl(dimethyl)silyl]oxy-3,5,7-trimethylnon-1-yn-4-one
CID 11120484
carbon monoxide;cobalt;(5R,6S)-5-methyl-6-tri(propan-2-yl)silyloxycyclooct-2-yn-1-one
CID 11296300
(4R,5R,6S)-4,6-dimethyl-5-triethylsilyloxyoctan-3-one
CID 11630617

Frequently Asked Questions

What is the IUPAC name of (5R,6S)-5-methyl-6-tri(propan-2-yl)silyloxycyclooct-2-yn-1-one?
The IUPAC name of (5R,6S)-5-methyl-6-tri(propan-2-yl)silyloxycyclooct-2-yn-1-one (CID 11296301) is (5R,6S)-5-methyl-6-tri(propan-2-yl)silyloxycyclooct-2-yn-1-one.
What is the SMILES notation for (5R,6S)-5-methyl-6-tri(propan-2-yl)silyloxycyclooct-2-yn-1-one?
The canonical SMILES for (5R,6S)-5-methyl-6-tri(propan-2-yl)silyloxycyclooct-2-yn-1-one is CC(C)[Si](O[C@H]1CCC(=O)C#CC[C@H]1C)(C(C)C)C(C)C.
What is the InChIKey of (5R,6S)-5-methyl-6-tri(propan-2-yl)silyloxycyclooct-2-yn-1-one?
The InChIKey is IWQPHDBKBBZWLM-AEFFLSMTSA-N. The full InChI is InChI=1S/C18H32O2Si/c1-13(2)21(14(3)4,15(5)6)20-18-12-11-17(19)10-8-9-16(18)7/h13-16,18H,9,11-12H2,1-7H3/t16-,18+/m1/s1.
What are the key properties of (5R,6S)-5-methyl-6-tri(propan-2-yl)silyloxycyclooct-2-yn-1-one?
(5R,6S)-5-methyl-6-tri(propan-2-yl)silyloxycyclooct-2-yn-1-one has a molecular weight of 308.54 g/mol, XLogP of 4.94, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (5R,6S)-5-methyl-6-tri(propan-2-yl)silyloxycyclooct-2-yn-1-one is sourced from PubChem (CID 11296301), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).