(4S,5S)-5-[tert-butyl(dimethyl)silyl]oxy-3,4-dimethylcyclohept-2-en-1-one

C15H28O2Si — CID 86593511

IUPAC(4S,5S)-5-[tert-butyl(dimethyl)silyl]oxy-3,4-dimethylcyclohept-2-en-1-one
SMILESCC1=CC(=O)CC[C@H](O[Si](C)(C)C(C)(C)C)[C@H]1C
InChIInChI=1S/C15H28O2Si/c1-11-10-13(16)8-9-14(12(11)2)17-18(6,7)15(3,4)5/h10,12,14H,8-9H2,1-7H3/t12-,14-/m0/s1
InChIKeyVOKRWJNAMFTHBZ-JSGCOSHPSA-N
MW268.47 g/mol
LogP4.32
Rot. Bonds2

About (4S,5S)-5-[tert-butyl(dimethyl)silyl]oxy-3,4-dimethylcyclohept-2-en-1-one

(4S,5S)-5-[tert-butyl(dimethyl)silyl]oxy-3,4-dimethylcyclohept-2-en-1-one (PubChem CID 86593511) has the molecular formula C15H28O2Si and a molecular weight of 268.47 g/mol. Its IUPAC name is (4S,5S)-5-[tert-butyl(dimethyl)silyl]oxy-3,4-dimethylcyclohept-2-en-1-one.

Molecular Properties

Compound Name(4S,5S)-5-[tert-butyl(dimethyl)silyl]oxy-3,4-dimethylcyclohept-2-en-1-one
PubChem CID86593511
Molecular FormulaC15H28O2Si
Molecular Weight268.47 g/mol
Exact Mass268.19
IUPAC Name(4S,5S)-5-[tert-butyl(dimethyl)silyl]oxy-3,4-dimethylcyclohept-2-en-1-one
SMILESCC1=CC(=O)CC[C@H](O[Si](C)(C)C(C)(C)C)[C@H]1C
InChIInChI=1S/C15H28O2Si/c1-11-10-13(16)8-9-14(12(11)2)17-18(6,7)15(3,4)5/h10,12,14H,8-9H2,1-7H3/t12-,14-/m0/s1
InChIKeyVOKRWJNAMFTHBZ-JSGCOSHPSA-N
XLogP4.32
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.47
LogP ≤ 54.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(4S,5S)-5-[tert-butyl(dimethyl)silyl]oxy-2,4-dimethylcyclohept-2-en-1-one
CID 11288654
4-[[Tert-butyl(dimethyl)silyl]oxymethyl]-2-methyl-5-methylidene-3-propan-2-ylcyclopent-2-en-1-one
CID 10334655
3-[4-[Tert-butyl(dimethyl)silyl]oxy-2-ethylbutyl]cyclopent-2-en-1-one
CID 49793347
(4S,5S)-4-[tert-butyl(dimethyl)silyl]oxy-5-methyl-3-prop-2-enylcyclohept-2-en-1-one
CID 134967159
(4S)-4-[(2R)-2-[tert-butyl(dimethyl)silyl]oxypropyl]cyclohex-2-en-1-one
CID 135039907
3-[[tert-butyl(dimethyl)silyl]oxymethyl]-3,4,5,6,7,8-hexahydro-2H-azulen-1-one
CID 135063887
(5S)-5-[tert-butyl(dimethyl)silyl]oxy-3-ethyl-4,4-dimethylcyclohex-2-en-1-one
CID 11335057
(4R,5S)-5-[tert-butyl(dimethyl)silyl]oxy-3,4-dimethylcyclohex-2-en-1-one
CID 91156705
(4R,5S)-5-[tert-butyl(dimethyl)silyl]oxy-3-methyl-4-propan-2-ylcyclohex-2-en-1-one
CID 91550986
3-[2-[Tert-butyl(dimethyl)silyl]oxy-5-oxocyclohexyl]but-2-enal
CID 139608803
(7S,7aS)-7-[tert-butyl(dimethyl)silyl]oxy-1,4,5,6,7,7a-hexahydroinden-2-one
CID 10869233
4-[[Tert-butyl(dimethyl)silyl]oxymethyl]-3-methylcyclohex-2-en-1-one
CID 10999625

Frequently Asked Questions

What is the IUPAC name of (4S,5S)-5-[tert-butyl(dimethyl)silyl]oxy-3,4-dimethylcyclohept-2-en-1-one?
The IUPAC name of (4S,5S)-5-[tert-butyl(dimethyl)silyl]oxy-3,4-dimethylcyclohept-2-en-1-one (CID 86593511) is (4S,5S)-5-[tert-butyl(dimethyl)silyl]oxy-3,4-dimethylcyclohept-2-en-1-one.
What is the SMILES notation for (4S,5S)-5-[tert-butyl(dimethyl)silyl]oxy-3,4-dimethylcyclohept-2-en-1-one?
The canonical SMILES for (4S,5S)-5-[tert-butyl(dimethyl)silyl]oxy-3,4-dimethylcyclohept-2-en-1-one is CC1=CC(=O)CC[C@H](O[Si](C)(C)C(C)(C)C)[C@H]1C.
What is the InChIKey of (4S,5S)-5-[tert-butyl(dimethyl)silyl]oxy-3,4-dimethylcyclohept-2-en-1-one?
The InChIKey is VOKRWJNAMFTHBZ-JSGCOSHPSA-N. The full InChI is InChI=1S/C15H28O2Si/c1-11-10-13(16)8-9-14(12(11)2)17-18(6,7)15(3,4)5/h10,12,14H,8-9H2,1-7H3/t12-,14-/m0/s1.
What are the key properties of (4S,5S)-5-[tert-butyl(dimethyl)silyl]oxy-3,4-dimethylcyclohept-2-en-1-one?
(4S,5S)-5-[tert-butyl(dimethyl)silyl]oxy-3,4-dimethylcyclohept-2-en-1-one has a molecular weight of 268.47 g/mol, XLogP of 4.32, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4S,5S)-5-[tert-butyl(dimethyl)silyl]oxy-3,4-dimethylcyclohept-2-en-1-one is sourced from PubChem (CID 86593511), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).