(4R)-4-[(2S,3S,5S)-5-ethyl-5-[(2R,5R,6S)-5-ethyl-6-methyl-5-triethylsilyloxyoxan-2-yl]-3-methyloxolan-2-yl]hexan-3-one

C27H52O4Si — CID 154731538

IUPAC(4R)-4-[(2S,3S,5S)-5-ethyl-5-[(2R,5R,6S)-5-ethyl-6-methyl-5-triethylsilyloxyoxan-2-yl]-3-methyloxolan-2-yl]hexan-3-one
SMILESCCC(=O)[C@H](CC)[C@H]1O[C@](CC)([C@H]2CC[C@@](CC)(O[Si](CC)(CC)CC)[C@H](C)O2)C[C@@H]1C
InChIInChI=1S/C27H52O4Si/c1-10-22(23(28)11-2)25-20(8)19-27(13-4,30-25)24-17-18-26(12-3,21(9)29-24)31-32(14-5,15-6)16-7/h20-22,24-25H,10-19H2,1-9H3/t20-,21-,22-,24+,25-,26+,27-/m0/s1
InChIKeyKRZIYZNIVDVMLY-SZOUBDJTSA-N
MW468.80 g/mol
LogP7.30
Rot. Bonds12

About (4R)-4-[(2S,3S,5S)-5-ethyl-5-[(2R,5R,6S)-5-ethyl-6-methyl-5-triethylsilyloxyoxan-2-yl]-3-methyloxolan-2-yl]hexan-3-one

(4R)-4-[(2S,3S,5S)-5-ethyl-5-[(2R,5R,6S)-5-ethyl-6-methyl-5-triethylsilyloxyoxan-2-yl]-3-methyloxolan-2-yl]hexan-3-one (PubChem CID 154731538) has the molecular formula C27H52O4Si and a molecular weight of 468.80 g/mol. Its IUPAC name is (4R)-4-[(2S,3S,5S)-5-ethyl-5-[(2R,5R,6S)-5-ethyl-6-methyl-5-triethylsilyloxyoxan-2-yl]-3-methyloxolan-2-yl]hexan-3-one.

Molecular Properties

Compound Name(4R)-4-[(2S,3S,5S)-5-ethyl-5-[(2R,5R,6S)-5-ethyl-6-methyl-5-triethylsilyloxyoxan-2-yl]-3-methyloxolan-2-yl]hexan-3-one
PubChem CID154731538
Molecular FormulaC27H52O4Si
Molecular Weight468.80 g/mol
Exact Mass468.36
IUPAC Name(4R)-4-[(2S,3S,5S)-5-ethyl-5-[(2R,5R,6S)-5-ethyl-6-methyl-5-triethylsilyloxyoxan-2-yl]-3-methyloxolan-2-yl]hexan-3-one
SMILESCCC(=O)[C@H](CC)[C@H]1O[C@](CC)([C@H]2CC[C@@](CC)(O[Si](CC)(CC)CC)[C@H](C)O2)C[C@@H]1C
InChIInChI=1S/C27H52O4Si/c1-10-22(23(28)11-2)25-20(8)19-27(13-4,30-25)24-17-18-26(12-3,21(9)29-24)31-32(14-5,15-6)16-7/h20-22,24-25H,10-19H2,1-9H3/t20-,21-,22-,24+,25-,26+,27-/m0/s1
InChIKeyKRZIYZNIVDVMLY-SZOUBDJTSA-N
XLogP7.30
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500468.80
LogP ≤ 57.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (4R)-4-[(2S,3S,5S)-5-ethyl-5-[(2R,5R,6S)-5-ethyl-6-methyl-5-triethylsilyloxyoxan-2-yl]-3-methyloxolan-2-yl]hexan-3-one with MolForge

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Launch Full Analysis

Related Compounds

(1S,2R,5R,7S)-2-[tert-butyl(dimethyl)silyl]oxy-1,5,7-trimethyl-8-oxabicyclo[3.2.1]octan-3-one
CID 10780450
(5S)-5-[(2R,5R,6S)-5-ethyl-6-methyl-5-triethylsilyloxyoxan-2-yl]-5-methyloxolan-2-one
CID 11013732
(R)-4-((2S,3S,5S)-5-ethyl-5-((2R,5R,6S)-5-ethyl-5-hydroxy-6-methyltetrahydro-2H-pyran-2-yl)-3-methyltetrahydrofuran-2-yl)hexan-3-one
CID 14759541
(4R)-4-[(2S,3S,5S)-5-ethyl-5-[(5R,6S)-5-ethyl-5-hydroxy-6-methyloxan-2-yl]-3-methyloxolan-2-yl]hexan-3-one
CID 134850389
1,5-Bis[[tert-butyl(dimethyl)silyl]oxymethyl]-8-oxabicyclo[3.2.1]octan-3-one
CID 57666564
1,5-Bis[[tert-butyl(dimethyl)silyl]oxymethyl]-6,7-dideuterio-8-oxabicyclo[3.2.1]octan-3-one
CID 172628597
1-[[Tert-butyl(dimethyl)silyl]oxymethyl]-5-methyl-8-oxabicyclo[3.2.1]octan-3-one
CID 172628657
1,5-Bis[[tert-butyl(dimethyl)silyl]oxymethyl]-2,6,7-trideuterio-8-oxabicyclo[3.2.1]octan-3-one
CID 172628729
(5R)-1,5-bis[[tert-butyl(dimethyl)silyl]oxymethyl]-8-oxabicyclo[3.2.1]octan-3-one
CID 173661638
2-[(2S,3S,4R)-5-[2,3-bis[[tert-butyl(dimethyl)silyl]oxy]propyl]-3-ethyl-4-methoxyoxolan-2-yl]acetaldehyde
CID 173886873
2-[(2R,3S,4S,6R)-6-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-3-methyl-4-tri(propan-2-yl)silyloxyoxan-2-yl]acetaldehyde
CID 175882106
(1S,4R,5S,7R)-4-[tert-butyl(dimethyl)silyl]oxy-1,7-dimethyl-8-oxabicyclo[3.2.1]octan-3-one
CID 10636834

Frequently Asked Questions

What is the IUPAC name of (4R)-4-[(2S,3S,5S)-5-ethyl-5-[(2R,5R,6S)-5-ethyl-6-methyl-5-triethylsilyloxyoxan-2-yl]-3-methyloxolan-2-yl]hexan-3-one?
The IUPAC name of (4R)-4-[(2S,3S,5S)-5-ethyl-5-[(2R,5R,6S)-5-ethyl-6-methyl-5-triethylsilyloxyoxan-2-yl]-3-methyloxolan-2-yl]hexan-3-one (CID 154731538) is (4R)-4-[(2S,3S,5S)-5-ethyl-5-[(2R,5R,6S)-5-ethyl-6-methyl-5-triethylsilyloxyoxan-2-yl]-3-methyloxolan-2-yl]hexan-3-one.
What is the SMILES notation for (4R)-4-[(2S,3S,5S)-5-ethyl-5-[(2R,5R,6S)-5-ethyl-6-methyl-5-triethylsilyloxyoxan-2-yl]-3-methyloxolan-2-yl]hexan-3-one?
The canonical SMILES for (4R)-4-[(2S,3S,5S)-5-ethyl-5-[(2R,5R,6S)-5-ethyl-6-methyl-5-triethylsilyloxyoxan-2-yl]-3-methyloxolan-2-yl]hexan-3-one is CCC(=O)[C@H](CC)[C@H]1O[C@](CC)([C@H]2CC[C@@](CC)(O[Si](CC)(CC)CC)[C@H](C)O2)C[C@@H]1C.
What is the InChIKey of (4R)-4-[(2S,3S,5S)-5-ethyl-5-[(2R,5R,6S)-5-ethyl-6-methyl-5-triethylsilyloxyoxan-2-yl]-3-methyloxolan-2-yl]hexan-3-one?
The InChIKey is KRZIYZNIVDVMLY-SZOUBDJTSA-N. The full InChI is InChI=1S/C27H52O4Si/c1-10-22(23(28)11-2)25-20(8)19-27(13-4,30-25)24-17-18-26(12-3,21(9)29-24)31-32(14-5,15-6)16-7/h20-22,24-25H,10-19H2,1-9H3/t20-,21-,22-,24+,25-,26+,27-/m0/s1.
What are the key properties of (4R)-4-[(2S,3S,5S)-5-ethyl-5-[(2R,5R,6S)-5-ethyl-6-methyl-5-triethylsilyloxyoxan-2-yl]-3-methyloxolan-2-yl]hexan-3-one?
(4R)-4-[(2S,3S,5S)-5-ethyl-5-[(2R,5R,6S)-5-ethyl-6-methyl-5-triethylsilyloxyoxan-2-yl]-3-methyloxolan-2-yl]hexan-3-one has a molecular weight of 468.80 g/mol, XLogP of 7.30, 12 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4R)-4-[(2S,3S,5S)-5-ethyl-5-[(2R,5R,6S)-5-ethyl-6-methyl-5-triethylsilyloxyoxan-2-yl]-3-methyloxolan-2-yl]hexan-3-one is sourced from PubChem (CID 154731538), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).