(4S,7S)-7-[(2S)-1-[tert-butyl(dimethyl)silyl]oxypropan-2-yl]-4-methylcyclohept-2-en-1-one

C17H32O2Si — CID 10590061

IUPAC(4S,7S)-7-[(2S)-1-[tert-butyl(dimethyl)silyl]oxypropan-2-yl]-4-methylcyclohept-2-en-1-one
SMILESC[C@@H]1C=CC(=O)[C@H]([C@H](C)CO[Si](C)(C)C(C)(C)C)CC1
InChIInChI=1S/C17H32O2Si/c1-13-8-10-15(16(18)11-9-13)14(2)12-19-20(6,7)17(3,4)5/h9,11,13-15H,8,10,12H2,1-7H3/t13-,14+,15-/m0/s1
InChIKeyJRNSTJHSUKCACO-ZNMIVQPWSA-N
MW296.53 g/mol
LogP4.82
Rot. Bonds4

About (4S,7S)-7-[(2S)-1-[tert-butyl(dimethyl)silyl]oxypropan-2-yl]-4-methylcyclohept-2-en-1-one

(4S,7S)-7-[(2S)-1-[tert-butyl(dimethyl)silyl]oxypropan-2-yl]-4-methylcyclohept-2-en-1-one (PubChem CID 10590061) has the molecular formula C17H32O2Si and a molecular weight of 296.53 g/mol. Its IUPAC name is (4S,7S)-7-[(2S)-1-[tert-butyl(dimethyl)silyl]oxypropan-2-yl]-4-methylcyclohept-2-en-1-one.

Molecular Properties

Compound Name(4S,7S)-7-[(2S)-1-[tert-butyl(dimethyl)silyl]oxypropan-2-yl]-4-methylcyclohept-2-en-1-one
PubChem CID10590061
Molecular FormulaC17H32O2Si
Molecular Weight296.53 g/mol
Exact Mass296.22
IUPAC Name(4S,7S)-7-[(2S)-1-[tert-butyl(dimethyl)silyl]oxypropan-2-yl]-4-methylcyclohept-2-en-1-one
SMILESC[C@@H]1C=CC(=O)[C@H]([C@H](C)CO[Si](C)(C)C(C)(C)C)CC1
InChIInChI=1S/C17H32O2Si/c1-13-8-10-15(16(18)11-9-13)14(2)12-19-20(6,7)17(3,4)5/h9,11,13-15H,8,10,12H2,1-7H3/t13-,14+,15-/m0/s1
InChIKeyJRNSTJHSUKCACO-ZNMIVQPWSA-N
XLogP4.82
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.53
LogP ≤ 54.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (4S,7S)-7-[(2S)-1-[tert-butyl(dimethyl)silyl]oxypropan-2-yl]-4-methylcyclohept-2-en-1-one?
The IUPAC name of (4S,7S)-7-[(2S)-1-[tert-butyl(dimethyl)silyl]oxypropan-2-yl]-4-methylcyclohept-2-en-1-one (CID 10590061) is (4S,7S)-7-[(2S)-1-[tert-butyl(dimethyl)silyl]oxypropan-2-yl]-4-methylcyclohept-2-en-1-one.
What is the SMILES notation for (4S,7S)-7-[(2S)-1-[tert-butyl(dimethyl)silyl]oxypropan-2-yl]-4-methylcyclohept-2-en-1-one?
The canonical SMILES for (4S,7S)-7-[(2S)-1-[tert-butyl(dimethyl)silyl]oxypropan-2-yl]-4-methylcyclohept-2-en-1-one is C[C@@H]1C=CC(=O)[C@H]([C@H](C)CO[Si](C)(C)C(C)(C)C)CC1.
What is the InChIKey of (4S,7S)-7-[(2S)-1-[tert-butyl(dimethyl)silyl]oxypropan-2-yl]-4-methylcyclohept-2-en-1-one?
The InChIKey is JRNSTJHSUKCACO-ZNMIVQPWSA-N. The full InChI is InChI=1S/C17H32O2Si/c1-13-8-10-15(16(18)11-9-13)14(2)12-19-20(6,7)17(3,4)5/h9,11,13-15H,8,10,12H2,1-7H3/t13-,14+,15-/m0/s1.
What are the key properties of (4S,7S)-7-[(2S)-1-[tert-butyl(dimethyl)silyl]oxypropan-2-yl]-4-methylcyclohept-2-en-1-one?
(4S,7S)-7-[(2S)-1-[tert-butyl(dimethyl)silyl]oxypropan-2-yl]-4-methylcyclohept-2-en-1-one has a molecular weight of 296.53 g/mol, XLogP of 4.82, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4S,7S)-7-[(2S)-1-[tert-butyl(dimethyl)silyl]oxypropan-2-yl]-4-methylcyclohept-2-en-1-one is sourced from PubChem (CID 10590061), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).