cis-(2S,3R)-3-[[tert-butyl(dimethyl)silyl]oxymethyl]-2-[(E)-7-hydroxy-4-methylhept-3-enyl]-2-methylcyclopentan-1-one

C21H40O3Si — CID 134864287

IUPACcis-(2S,3R)-3-[[tert-butyl(dimethyl)silyl]oxymethyl]-2-[(E)-7-hydroxy-4-methylhept-3-enyl]-2-methylcyclopentan-1-one
SMILESC/C(=C\CC[C@]1(C)C(=O)CC[C@H]1CO[Si](C)(C)C(C)(C)C)CCCO
InChIInChI=1S/C21H40O3Si/c1-17(11-9-15-22)10-8-14-21(5)18(12-13-19(21)23)16-24-25(6,7)20(2,3)4/h10,18,22H,8-9,11-16H2,1-7H3/b17-10+/t18-,21-/m0/s1
InChIKeyGWUXPFYDUFXMDT-KIPHSXGHSA-N
MW368.63 g/mol
LogP5.49
Rot. Bonds9

About cis-(2S,3R)-3-[[tert-butyl(dimethyl)silyl]oxymethyl]-2-[(E)-7-hydroxy-4-methylhept-3-enyl]-2-methylcyclopentan-1-one

cis-(2S,3R)-3-[[tert-butyl(dimethyl)silyl]oxymethyl]-2-[(E)-7-hydroxy-4-methylhept-3-enyl]-2-methylcyclopentan-1-one (PubChem CID 134864287) has the molecular formula C21H40O3Si and a molecular weight of 368.63 g/mol. Its IUPAC name is cis-(2S,3R)-3-[[tert-butyl(dimethyl)silyl]oxymethyl]-2-[(E)-7-hydroxy-4-methylhept-3-enyl]-2-methylcyclopentan-1-one.

Molecular Properties

Compound Namecis-(2S,3R)-3-[[tert-butyl(dimethyl)silyl]oxymethyl]-2-[(E)-7-hydroxy-4-methylhept-3-enyl]-2-methylcyclopentan-1-one
PubChem CID134864287
Molecular FormulaC21H40O3Si
Molecular Weight368.63 g/mol
Exact Mass368.27
IUPAC Namecis-(2S,3R)-3-[[tert-butyl(dimethyl)silyl]oxymethyl]-2-[(E)-7-hydroxy-4-methylhept-3-enyl]-2-methylcyclopentan-1-one
SMILESC/C(=C\CC[C@]1(C)C(=O)CC[C@H]1CO[Si](C)(C)C(C)(C)C)CCCO
InChIInChI=1S/C21H40O3Si/c1-17(11-9-15-22)10-8-14-21(5)18(12-13-19(21)23)16-24-25(6,7)20(2,3)4/h10,18,22H,8-9,11-16H2,1-7H3/b17-10+/t18-,21-/m0/s1
InChIKeyGWUXPFYDUFXMDT-KIPHSXGHSA-N
XLogP5.49
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500368.63
LogP ≤ 55.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(1S,5R)-4-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-1-(hydroxymethyl)spiro[4.5]deca-3,9-dien-8-one
CID 127041222
(3aR,4R,6S,9E,12aR)-4-hydroxy-6,12a-dimethyl-8-triethylsilyloxy-1,2,3a,4,5,6,7,8,11,12-decahydrocyclopenta[11]annulen-3-one
CID 25112425
2-(5-Hydroxypent-1-en-2-yl)-2-methyl-3-(4-methylpent-3-enyl)cyclopentan-1-one
CID 132560956
cis-(2S,3S)-2-(5-hydroxypent-1-en-2-yl)-2-methyl-3-(4-methylpent-3-enyl)cyclopentan-1-one
CID 135044296
(3aR,7S,7aS)-3a-[[tert-butyl(dimethyl)silyl]oxymethyl]-7-hydroxy-5,7-dimethylspiro[3,7a-dihydro-2H-indene-6,1'-cyclopropane]-1-one
CID 10948108
4-([[Tert-butyl(dimethyl)silyl]oxy]methyl)-2-isopropyl-4-methyl-3-vinylcyclopentanone
CID 14136545
7-[(1S,2S)-2-[3-[tert-butyl(dimethyl)silyl]oxy-4,4-dimethyloctyl]-5-oxocyclopentyl]hept-5-enoic acid
CID 54455893
(Z)-7-[2-[3-[tert-butyl(dimethyl)silyl]oxy-4,4-dimethyloctyl]-5-oxocyclopentyl]hept-5-enoic acid
CID 70601328
7-[2-[3-[Tert-butyl(dimethyl)silyl]oxy-4,4-dimethyloctyl]-5-oxocyclopentyl]hept-5-enoic acid
CID 70601329
3-[(3S)-3-tert-butyl-8-dimethylsilyloxyoct-1-enyl]-2-(hydroxymethyl)cyclopentan-1-one
CID 173448600
cis-(2S,3S)-2-[3-[tert-butyl(dimethyl)silyl]oxypropyl]-3-methyl-2-prop-2-enylcyclopentan-1-one
CID 174136939
1-(Hydroxymethyl)-8-methylspiro[4.5]dec-8-en-4-one
CID 10512022

Frequently Asked Questions

What is the IUPAC name of cis-(2S,3R)-3-[[tert-butyl(dimethyl)silyl]oxymethyl]-2-[(E)-7-hydroxy-4-methylhept-3-enyl]-2-methylcyclopentan-1-one?
The IUPAC name of cis-(2S,3R)-3-[[tert-butyl(dimethyl)silyl]oxymethyl]-2-[(E)-7-hydroxy-4-methylhept-3-enyl]-2-methylcyclopentan-1-one (CID 134864287) is cis-(2S,3R)-3-[[tert-butyl(dimethyl)silyl]oxymethyl]-2-[(E)-7-hydroxy-4-methylhept-3-enyl]-2-methylcyclopentan-1-one.
What is the SMILES notation for cis-(2S,3R)-3-[[tert-butyl(dimethyl)silyl]oxymethyl]-2-[(E)-7-hydroxy-4-methylhept-3-enyl]-2-methylcyclopentan-1-one?
The canonical SMILES for cis-(2S,3R)-3-[[tert-butyl(dimethyl)silyl]oxymethyl]-2-[(E)-7-hydroxy-4-methylhept-3-enyl]-2-methylcyclopentan-1-one is C/C(=C\CC[C@]1(C)C(=O)CC[C@H]1CO[Si](C)(C)C(C)(C)C)CCCO.
What is the InChIKey of cis-(2S,3R)-3-[[tert-butyl(dimethyl)silyl]oxymethyl]-2-[(E)-7-hydroxy-4-methylhept-3-enyl]-2-methylcyclopentan-1-one?
The InChIKey is GWUXPFYDUFXMDT-KIPHSXGHSA-N. The full InChI is InChI=1S/C21H40O3Si/c1-17(11-9-15-22)10-8-14-21(5)18(12-13-19(21)23)16-24-25(6,7)20(2,3)4/h10,18,22H,8-9,11-16H2,1-7H3/b17-10+/t18-,21-/m0/s1.
What are the key properties of cis-(2S,3R)-3-[[tert-butyl(dimethyl)silyl]oxymethyl]-2-[(E)-7-hydroxy-4-methylhept-3-enyl]-2-methylcyclopentan-1-one?
cis-(2S,3R)-3-[[tert-butyl(dimethyl)silyl]oxymethyl]-2-[(E)-7-hydroxy-4-methylhept-3-enyl]-2-methylcyclopentan-1-one has a molecular weight of 368.63 g/mol, XLogP of 5.49, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for cis-(2S,3R)-3-[[tert-butyl(dimethyl)silyl]oxymethyl]-2-[(E)-7-hydroxy-4-methylhept-3-enyl]-2-methylcyclopentan-1-one is sourced from PubChem (CID 134864287), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).