(5R,6S)-5-methyl-6-tri(propan-2-yl)silyloxycyclohept-2-en-1-one

C17H32O2Si — CID 11770933

IUPAC(5R,6S)-5-methyl-6-tri(propan-2-yl)silyloxycyclohept-2-en-1-one
SMILESCC(C)[Si](O[C@H]1CC(=O)C=CC[C@H]1C)(C(C)C)C(C)C
InChIInChI=1S/C17H32O2Si/c1-12(2)20(13(3)4,14(5)6)19-17-11-16(18)10-8-9-15(17)7/h8,10,12-15,17H,9,11H2,1-7H3/t15-,17+/m1/s1
InChIKeyMYJZVJSNALPQOS-WBVHZDCISA-N
MW296.53 g/mol
LogP5.10
Rot. Bonds5

About (5R,6S)-5-methyl-6-tri(propan-2-yl)silyloxycyclohept-2-en-1-one

(5R,6S)-5-methyl-6-tri(propan-2-yl)silyloxycyclohept-2-en-1-one (PubChem CID 11770933) has the molecular formula C17H32O2Si and a molecular weight of 296.53 g/mol. Its IUPAC name is (5R,6S)-5-methyl-6-tri(propan-2-yl)silyloxycyclohept-2-en-1-one.

Molecular Properties

Compound Name(5R,6S)-5-methyl-6-tri(propan-2-yl)silyloxycyclohept-2-en-1-one
PubChem CID11770933
Molecular FormulaC17H32O2Si
Molecular Weight296.53 g/mol
Exact Mass296.22
IUPAC Name(5R,6S)-5-methyl-6-tri(propan-2-yl)silyloxycyclohept-2-en-1-one
SMILESCC(C)[Si](O[C@H]1CC(=O)C=CC[C@H]1C)(C(C)C)C(C)C
InChIInChI=1S/C17H32O2Si/c1-12(2)20(13(3)4,14(5)6)19-17-11-16(18)10-8-9-15(17)7/h8,10,12-15,17H,9,11H2,1-7H3/t15-,17+/m1/s1
InChIKeyMYJZVJSNALPQOS-WBVHZDCISA-N
XLogP5.10
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500296.53
LogP ≤ 55.10
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 (5R,6S)-5-methyl-6-tri(propan-2-yl)silyloxycyclohept-2-en-1-one?
The IUPAC name of (5R,6S)-5-methyl-6-tri(propan-2-yl)silyloxycyclohept-2-en-1-one (CID 11770933) is (5R,6S)-5-methyl-6-tri(propan-2-yl)silyloxycyclohept-2-en-1-one.
What is the SMILES notation for (5R,6S)-5-methyl-6-tri(propan-2-yl)silyloxycyclohept-2-en-1-one?
The canonical SMILES for (5R,6S)-5-methyl-6-tri(propan-2-yl)silyloxycyclohept-2-en-1-one is CC(C)[Si](O[C@H]1CC(=O)C=CC[C@H]1C)(C(C)C)C(C)C.
What is the InChIKey of (5R,6S)-5-methyl-6-tri(propan-2-yl)silyloxycyclohept-2-en-1-one?
The InChIKey is MYJZVJSNALPQOS-WBVHZDCISA-N. The full InChI is InChI=1S/C17H32O2Si/c1-12(2)20(13(3)4,14(5)6)19-17-11-16(18)10-8-9-15(17)7/h8,10,12-15,17H,9,11H2,1-7H3/t15-,17+/m1/s1.
What are the key properties of (5R,6S)-5-methyl-6-tri(propan-2-yl)silyloxycyclohept-2-en-1-one?
(5R,6S)-5-methyl-6-tri(propan-2-yl)silyloxycyclohept-2-en-1-one has a molecular weight of 296.53 g/mol, XLogP of 5.10, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (5R,6S)-5-methyl-6-tri(propan-2-yl)silyloxycyclohept-2-en-1-one is sourced from PubChem (CID 11770933), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).