(3S,7R)-7-[[tert-butyl(diphenyl)silyl]oxymethyl]-3-methylnonan-2-one

C27H40O2Si — CID 11101968

IUPAC(3S,7R)-7-[[tert-butyl(diphenyl)silyl]oxymethyl]-3-methylnonan-2-one
SMILESCC[C@H](CCC[C@H](C)C(C)=O)CO[Si](c1ccccc1)(c1ccccc1)C(C)(C)C
InChIInChI=1S/C27H40O2Si/c1-7-24(16-14-15-22(2)23(3)28)21-29-30(27(4,5)6,25-17-10-8-11-18-25)26-19-12-9-13-20-26/h8-13,17-20,22,24H,7,14-16,21H2,1-6H3/t22-,24+/m0/s1
InChIKeyCZONTELBBIBIKY-LADGPHEKSA-N
MW424.70 g/mol
LogP5.98
Rot. Bonds11

About (3S,7R)-7-[[tert-butyl(diphenyl)silyl]oxymethyl]-3-methylnonan-2-one

(3S,7R)-7-[[tert-butyl(diphenyl)silyl]oxymethyl]-3-methylnonan-2-one (PubChem CID 11101968) has the molecular formula C27H40O2Si and a molecular weight of 424.70 g/mol. Its IUPAC name is (3S,7R)-7-[[tert-butyl(diphenyl)silyl]oxymethyl]-3-methylnonan-2-one.

Molecular Properties

Compound Name(3S,7R)-7-[[tert-butyl(diphenyl)silyl]oxymethyl]-3-methylnonan-2-one
PubChem CID11101968
Molecular FormulaC27H40O2Si
Molecular Weight424.70 g/mol
Exact Mass424.28
IUPAC Name(3S,7R)-7-[[tert-butyl(diphenyl)silyl]oxymethyl]-3-methylnonan-2-one
SMILESCC[C@H](CCC[C@H](C)C(C)=O)CO[Si](c1ccccc1)(c1ccccc1)C(C)(C)C
InChIInChI=1S/C27H40O2Si/c1-7-24(16-14-15-22(2)23(3)28)21-29-30(27(4,5)6,25-17-10-8-11-18-25)26-19-12-9-13-20-26/h8-13,17-20,22,24H,7,14-16,21H2,1-6H3/t22-,24+/m0/s1
InChIKeyCZONTELBBIBIKY-LADGPHEKSA-N
XLogP5.98
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds11
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500424.70
LogP ≤ 55.98
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

5-Methoxy-1,7-diphenyl-3-heptanone
CID 5319430
(5s)-5-Methoxy-1,7-diphenylhept-3-one
CID 26437440
6-Methoxy-1,8-diphenyloctan-4-one
CID 24881817
(3aR,6aS)-5-[tert-butyl(diphenyl)silyl]oxy-3,3a,4,5,6,6a-hexahydro-1H-pentalen-2-one
CID 10523724
(5r)-5-Methoxy-1,7-diphenylhept-3-one
CID 26437441
3-(tert-Butyldimethylsilyloxy)-2-benzylpropanal
CID 10850249
6-[Tert-butyl(diphenyl)silyl]oxyhexan-2-one
CID 15889737
4-[[Tert-butyl(diphenyl)silyl]oxymethyl]-5-fluoro-5-methylhexan-2-one
CID 164684296
1-[(1S,2R)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]cyclopropyl]ethanone
CID 10594184
(4R)-6-[tert-butyl(diphenyl)silyl]oxy-4-methylhexanal
CID 102488129
(2R,3S,4S)-3-butyl-4-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-methyl-2-phenylcyclohexan-1-one
CID 134954625
7-(t-Butyldiphenylsilyloxy)heptanal
CID 10883126

Frequently Asked Questions

What is the IUPAC name of (3S,7R)-7-[[tert-butyl(diphenyl)silyl]oxymethyl]-3-methylnonan-2-one?
The IUPAC name of (3S,7R)-7-[[tert-butyl(diphenyl)silyl]oxymethyl]-3-methylnonan-2-one (CID 11101968) is (3S,7R)-7-[[tert-butyl(diphenyl)silyl]oxymethyl]-3-methylnonan-2-one.
What is the SMILES notation for (3S,7R)-7-[[tert-butyl(diphenyl)silyl]oxymethyl]-3-methylnonan-2-one?
The canonical SMILES for (3S,7R)-7-[[tert-butyl(diphenyl)silyl]oxymethyl]-3-methylnonan-2-one is CC[C@H](CCC[C@H](C)C(C)=O)CO[Si](c1ccccc1)(c1ccccc1)C(C)(C)C.
What is the InChIKey of (3S,7R)-7-[[tert-butyl(diphenyl)silyl]oxymethyl]-3-methylnonan-2-one?
The InChIKey is CZONTELBBIBIKY-LADGPHEKSA-N. The full InChI is InChI=1S/C27H40O2Si/c1-7-24(16-14-15-22(2)23(3)28)21-29-30(27(4,5)6,25-17-10-8-11-18-25)26-19-12-9-13-20-26/h8-13,17-20,22,24H,7,14-16,21H2,1-6H3/t22-,24+/m0/s1.
What are the key properties of (3S,7R)-7-[[tert-butyl(diphenyl)silyl]oxymethyl]-3-methylnonan-2-one?
(3S,7R)-7-[[tert-butyl(diphenyl)silyl]oxymethyl]-3-methylnonan-2-one has a molecular weight of 424.70 g/mol, XLogP of 5.98, 11 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,7R)-7-[[tert-butyl(diphenyl)silyl]oxymethyl]-3-methylnonan-2-one is sourced from PubChem (CID 11101968), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).