(3S,5S)-3-[(1S,2R,5R)-2-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-1,5-dimethyl-4-oxocyclohexyl]-3,5-dimethyloxolan-2-one

C22H40O4Si — CID 100985279

IUPAC(3S,5S)-3-[(1S,2R,5R)-2-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-1,5-dimethyl-4-oxocyclohexyl]-3,5-dimethyloxolan-2-one
SMILESC[C@@H]1C[C@](C)([C@]2(C)C[C@H](C)OC2=O)[C@H](CCO[Si](C)(C)C(C)(C)C)CC1=O
InChIInChI=1S/C22H40O4Si/c1-15-13-21(6,22(7)14-16(2)26-19(22)24)17(12-18(15)23)10-11-25-27(8,9)20(3,4)5/h15-17H,10-14H2,1-9H3/t15-,16+,17-,21+,22-/m1/s1
InChIKeyCVJZRNAUHBHTQU-OKYVINKXSA-N
MW396.64 g/mol
LogP5.36
Rot. Bonds5

About (3S,5S)-3-[(1S,2R,5R)-2-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-1,5-dimethyl-4-oxocyclohexyl]-3,5-dimethyloxolan-2-one

(3S,5S)-3-[(1S,2R,5R)-2-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-1,5-dimethyl-4-oxocyclohexyl]-3,5-dimethyloxolan-2-one (PubChem CID 100985279) has the molecular formula C22H40O4Si and a molecular weight of 396.64 g/mol. Its IUPAC name is (3S,5S)-3-[(1S,2R,5R)-2-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-1,5-dimethyl-4-oxocyclohexyl]-3,5-dimethyloxolan-2-one.

Molecular Properties

Compound Name(3S,5S)-3-[(1S,2R,5R)-2-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-1,5-dimethyl-4-oxocyclohexyl]-3,5-dimethyloxolan-2-one
PubChem CID100985279
Molecular FormulaC22H40O4Si
Molecular Weight396.64 g/mol
Exact Mass396.27
IUPAC Name(3S,5S)-3-[(1S,2R,5R)-2-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-1,5-dimethyl-4-oxocyclohexyl]-3,5-dimethyloxolan-2-one
SMILESC[C@@H]1C[C@](C)([C@]2(C)C[C@H](C)OC2=O)[C@H](CCO[Si](C)(C)C(C)(C)C)CC1=O
InChIInChI=1S/C22H40O4Si/c1-15-13-21(6,22(7)14-16(2)26-19(22)24)17(12-18(15)23)10-11-25-27(8,9)20(3,4)5/h15-17H,10-14H2,1-9H3/t15-,16+,17-,21+,22-/m1/s1
InChIKeyCVJZRNAUHBHTQU-OKYVINKXSA-N
XLogP5.36
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500396.64
LogP ≤ 55.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (3S,5S)-3-[(1S,2R,5R)-2-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-1,5-dimethyl-4-oxocyclohexyl]-3,5-dimethyloxolan-2-one with MolForge

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Related Compounds

(4S,5R,8R)-8-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-4-methylspiro[4.4]nonan-2-one
CID 11088211
(4S,5R)-4-[tert-butyl(dimethyl)silyl]oxy-5-[2-[tert-butyl(dimethyl)silyl]oxyethyl]oxolan-2-one
CID 71762485
cis-(3S,5R)-3,5-bis[[tert-butyl(dimethyl)silyl]oxy]-4-[2-[tert-butyl(dimethyl)silyl]oxyethyl]cyclohexan-1-one
CID 91867075
trans-(2R,5S)-2-[4-[tert-butyl(dimethyl)silyl]oxybutyl]-5-methylcyclohexan-1-one
CID 10870267
4-[3-[tert-butyl(dimethyl)silyl]oxypropyl]-2,2-dimethyl-1,3-dioxan-5-one
CID 10828234
(4R)-4-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-4-methyloxetan-2-one
CID 162507915
(1S,4S,4aR,9aS)-1-[tert-butyl(dimethyl)silyl]oxy-4-[[tert-butyl(dimethyl)silyl]oxymethyl]-6,9a-dimethyl-4a-trimethylsilyloxy-1,2,3,4,5,6,8,9-octahydrobenzo[7]annulen-7-one
CID 177385706
3-[2-[tert-butyl(dimethyl)silyl]oxyethyl]cyclopentane-1,2-dione
CID 101218952
(2S,5S)-2-tert-butyl-5-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-1,3-dioxolan-4-one
CID 123213650
5-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-2-prop-2-enyloxolan-3-one
CID 135023286
2,6-bis[4-[tert-butyl(dimethyl)silyl]oxybutyl]cyclohexan-1-one
CID 10928807
tert-butyl-dimethyl-[2-(6-methylmorpholin-3-yl)ethoxy]silane
CID 140711121

Frequently Asked Questions

What is the IUPAC name of (3S,5S)-3-[(1S,2R,5R)-2-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-1,5-dimethyl-4-oxocyclohexyl]-3,5-dimethyloxolan-2-one?
The IUPAC name of (3S,5S)-3-[(1S,2R,5R)-2-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-1,5-dimethyl-4-oxocyclohexyl]-3,5-dimethyloxolan-2-one (CID 100985279) is (3S,5S)-3-[(1S,2R,5R)-2-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-1,5-dimethyl-4-oxocyclohexyl]-3,5-dimethyloxolan-2-one.
What is the SMILES notation for (3S,5S)-3-[(1S,2R,5R)-2-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-1,5-dimethyl-4-oxocyclohexyl]-3,5-dimethyloxolan-2-one?
The canonical SMILES for (3S,5S)-3-[(1S,2R,5R)-2-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-1,5-dimethyl-4-oxocyclohexyl]-3,5-dimethyloxolan-2-one is C[C@@H]1C[C@](C)([C@]2(C)C[C@H](C)OC2=O)[C@H](CCO[Si](C)(C)C(C)(C)C)CC1=O.
What is the InChIKey of (3S,5S)-3-[(1S,2R,5R)-2-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-1,5-dimethyl-4-oxocyclohexyl]-3,5-dimethyloxolan-2-one?
The InChIKey is CVJZRNAUHBHTQU-OKYVINKXSA-N. The full InChI is InChI=1S/C22H40O4Si/c1-15-13-21(6,22(7)14-16(2)26-19(22)24)17(12-18(15)23)10-11-25-27(8,9)20(3,4)5/h15-17H,10-14H2,1-9H3/t15-,16+,17-,21+,22-/m1/s1.
What are the key properties of (3S,5S)-3-[(1S,2R,5R)-2-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-1,5-dimethyl-4-oxocyclohexyl]-3,5-dimethyloxolan-2-one?
(3S,5S)-3-[(1S,2R,5R)-2-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-1,5-dimethyl-4-oxocyclohexyl]-3,5-dimethyloxolan-2-one has a molecular weight of 396.64 g/mol, XLogP of 5.36, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,5S)-3-[(1S,2R,5R)-2-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-1,5-dimethyl-4-oxocyclohexyl]-3,5-dimethyloxolan-2-one is sourced from PubChem (CID 100985279), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).