(2R,3S,4S)-3-[[tert-butyl(dimethyl)silyl]oxymethyl]-2-methyl-4-prop-1-en-2-ylcyclopentan-1-one;trans-(2R,3S)-3-[[tert-butyl(dimethyl)silyl]oxymethyl]-2-methylcyclopentan-1-one

C29H56O4Si2 — CID 165060619

IUPAC(2R,3S,4S)-3-[[tert-butyl(dimethyl)silyl]oxymethyl]-2-methyl-4-prop-1-en-2-ylcyclopentan-1-one;trans-(2R,3S)-3-[[tert-butyl(dimethyl)silyl]oxymethyl]-2-methylcyclopentan-1-one
SMILESC=C(C)[C@H]1CC(=O)[C@H](C)[C@H]1CO[Si](C)(C)C(C)(C)C.C[C@H]1C(=O)CC[C@@H]1CO[Si](C)(C)C(C)(C)C
InChIInChI=1S/C16H30O2Si.C13H26O2Si/c1-11(2)13-9-15(17)12(3)14(13)10-18-19(7,8)16(4,5)6;1-10-11(7-8-12(10)14)9-15-16(5,6)13(2,3)4/h12-14H,1,9-10H2,2-8H3;10-11H,7-9H2,1-6H3/t12-,13-,14-;10-,11-/m11/s1
InChIKeyRDENDIQJHSUKKA-LTYWGRBBSA-N
MW524.94 g/mol
LogP8.05
Rot. Bonds7

About (2R,3S,4S)-3-[[tert-butyl(dimethyl)silyl]oxymethyl]-2-methyl-4-prop-1-en-2-ylcyclopentan-1-one;trans-(2R,3S)-3-[[tert-butyl(dimethyl)silyl]oxymethyl]-2-methylcyclopentan-1-one

(2R,3S,4S)-3-[[tert-butyl(dimethyl)silyl]oxymethyl]-2-methyl-4-prop-1-en-2-ylcyclopentan-1-one;trans-(2R,3S)-3-[[tert-butyl(dimethyl)silyl]oxymethyl]-2-methylcyclopentan-1-one (PubChem CID 165060619) has the molecular formula C29H56O4Si2 and a molecular weight of 524.94 g/mol. Its IUPAC name is (2R,3S,4S)-3-[[tert-butyl(dimethyl)silyl]oxymethyl]-2-methyl-4-prop-1-en-2-ylcyclopentan-1-one;trans-(2R,3S)-3-[[tert-butyl(dimethyl)silyl]oxymethyl]-2-methylcyclopentan-1-one.

Molecular Properties

Compound Name(2R,3S,4S)-3-[[tert-butyl(dimethyl)silyl]oxymethyl]-2-methyl-4-prop-1-en-2-ylcyclopentan-1-one;trans-(2R,3S)-3-[[tert-butyl(dimethyl)silyl]oxymethyl]-2-methylcyclopentan-1-one
PubChem CID165060619
Molecular FormulaC29H56O4Si2
Molecular Weight524.94 g/mol
Exact Mass524.37
IUPAC Name(2R,3S,4S)-3-[[tert-butyl(dimethyl)silyl]oxymethyl]-2-methyl-4-prop-1-en-2-ylcyclopentan-1-one;trans-(2R,3S)-3-[[tert-butyl(dimethyl)silyl]oxymethyl]-2-methylcyclopentan-1-one
SMILESC=C(C)[C@H]1CC(=O)[C@H](C)[C@H]1CO[Si](C)(C)C(C)(C)C.C[C@H]1C(=O)CC[C@@H]1CO[Si](C)(C)C(C)(C)C
InChIInChI=1S/C16H30O2Si.C13H26O2Si/c1-11(2)13-9-15(17)12(3)14(13)10-18-19(7,8)16(4,5)6;1-10-11(7-8-12(10)14)9-15-16(5,6)13(2,3)4/h12-14H,1,9-10H2,2-8H3;10-11H,7-9H2,1-6H3/t12-,13-,14-;10-,11-/m11/s1
InChIKeyRDENDIQJHSUKKA-LTYWGRBBSA-N
XLogP8.05
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500524.94
LogP ≤ 58.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2R,3S,4S)-3-[[tert-butyl(dimethyl)silyl]oxymethyl]-2-methyl-4-prop-1-en-2-ylcyclopentan-1-one;trans-(2R,3S)-3-[[tert-butyl(dimethyl)silyl]oxymethyl]-2-methylcyclopentan-1-one?
The IUPAC name of (2R,3S,4S)-3-[[tert-butyl(dimethyl)silyl]oxymethyl]-2-methyl-4-prop-1-en-2-ylcyclopentan-1-one;trans-(2R,3S)-3-[[tert-butyl(dimethyl)silyl]oxymethyl]-2-methylcyclopentan-1-one (CID 165060619) is (2R,3S,4S)-3-[[tert-butyl(dimethyl)silyl]oxymethyl]-2-methyl-4-prop-1-en-2-ylcyclopentan-1-one;trans-(2R,3S)-3-[[tert-butyl(dimethyl)silyl]oxymethyl]-2-methylcyclopentan-1-one.
What is the SMILES notation for (2R,3S,4S)-3-[[tert-butyl(dimethyl)silyl]oxymethyl]-2-methyl-4-prop-1-en-2-ylcyclopentan-1-one;trans-(2R,3S)-3-[[tert-butyl(dimethyl)silyl]oxymethyl]-2-methylcyclopentan-1-one?
The canonical SMILES for (2R,3S,4S)-3-[[tert-butyl(dimethyl)silyl]oxymethyl]-2-methyl-4-prop-1-en-2-ylcyclopentan-1-one;trans-(2R,3S)-3-[[tert-butyl(dimethyl)silyl]oxymethyl]-2-methylcyclopentan-1-one is C=C(C)[C@H]1CC(=O)[C@H](C)[C@H]1CO[Si](C)(C)C(C)(C)C.C[C@H]1C(=O)CC[C@@H]1CO[Si](C)(C)C(C)(C)C.
What is the InChIKey of (2R,3S,4S)-3-[[tert-butyl(dimethyl)silyl]oxymethyl]-2-methyl-4-prop-1-en-2-ylcyclopentan-1-one;trans-(2R,3S)-3-[[tert-butyl(dimethyl)silyl]oxymethyl]-2-methylcyclopentan-1-one?
The InChIKey is RDENDIQJHSUKKA-LTYWGRBBSA-N. The full InChI is InChI=1S/C16H30O2Si.C13H26O2Si/c1-11(2)13-9-15(17)12(3)14(13)10-18-19(7,8)16(4,5)6;1-10-11(7-8-12(10)14)9-15-16(5,6)13(2,3)4/h12-14H,1,9-10H2,2-8H3;10-11H,7-9H2,1-6H3/t12-,13-,14-;10-,11-/m11/s1.
What are the key properties of (2R,3S,4S)-3-[[tert-butyl(dimethyl)silyl]oxymethyl]-2-methyl-4-prop-1-en-2-ylcyclopentan-1-one;trans-(2R,3S)-3-[[tert-butyl(dimethyl)silyl]oxymethyl]-2-methylcyclopentan-1-one?
(2R,3S,4S)-3-[[tert-butyl(dimethyl)silyl]oxymethyl]-2-methyl-4-prop-1-en-2-ylcyclopentan-1-one;trans-(2R,3S)-3-[[tert-butyl(dimethyl)silyl]oxymethyl]-2-methylcyclopentan-1-one has a molecular weight of 524.94 g/mol, XLogP of 8.05, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3S,4S)-3-[[tert-butyl(dimethyl)silyl]oxymethyl]-2-methyl-4-prop-1-en-2-ylcyclopentan-1-one;trans-(2R,3S)-3-[[tert-butyl(dimethyl)silyl]oxymethyl]-2-methylcyclopentan-1-one is sourced from PubChem (CID 165060619), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).