cis-(3R,5S)-3-[tert-butyl(dimethyl)silyl]oxy-5-(oxan-2-yloxy)cyclohexan-1-one

C17H32O4Si — CID 10019424

IUPACcis-(3R,5S)-3-[tert-butyl(dimethyl)silyl]oxy-5-(oxan-2-yloxy)cyclohexan-1-one
SMILESCC(C)(C)[Si](C)(C)O[C@H]1CC(=O)C[C@@H](OC2CCCCO2)C1
InChIInChI=1S/C17H32O4Si/c1-17(2,3)22(4,5)21-15-11-13(18)10-14(12-15)20-16-8-6-7-9-19-16/h14-16H,6-12H2,1-5H3/t14-,15+,16?/m1/s1
InChIKeyQRMGZWGBJONBIH-YSPPHNQVSA-N
MW328.53 g/mol
LogP4.04
Rot. Bonds4

About cis-(3R,5S)-3-[tert-butyl(dimethyl)silyl]oxy-5-(oxan-2-yloxy)cyclohexan-1-one

cis-(3R,5S)-3-[tert-butyl(dimethyl)silyl]oxy-5-(oxan-2-yloxy)cyclohexan-1-one (PubChem CID 10019424) has the molecular formula C17H32O4Si and a molecular weight of 328.53 g/mol. Its IUPAC name is cis-(3R,5S)-3-[tert-butyl(dimethyl)silyl]oxy-5-(oxan-2-yloxy)cyclohexan-1-one.

Molecular Properties

Compound Namecis-(3R,5S)-3-[tert-butyl(dimethyl)silyl]oxy-5-(oxan-2-yloxy)cyclohexan-1-one
PubChem CID10019424
Molecular FormulaC17H32O4Si
Molecular Weight328.53 g/mol
Exact Mass328.21
IUPAC Namecis-(3R,5S)-3-[tert-butyl(dimethyl)silyl]oxy-5-(oxan-2-yloxy)cyclohexan-1-one
SMILESCC(C)(C)[Si](C)(C)O[C@H]1CC(=O)C[C@@H](OC2CCCCO2)C1
InChIInChI=1S/C17H32O4Si/c1-17(2,3)22(4,5)21-15-11-13(18)10-14(12-15)20-16-8-6-7-9-19-16/h14-16H,6-12H2,1-5H3/t14-,15+,16?/m1/s1
InChIKeyQRMGZWGBJONBIH-YSPPHNQVSA-N
XLogP4.04
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.53
LogP ≤ 54.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

cis-(2S,6R)-2,6-bis[[tert-butyl(dimethyl)silyl]oxy]-4-(oxan-2-yloxy)cyclohexan-1-one
CID 57884096
trans-(3R,5R)-3-[tert-butyl(dimethyl)silyl]oxy-5-(oxan-2-yloxy)cyclohexan-1-one
CID 69112787
trans-(2R,6R)-2,6-bis[[tert-butyl(dimethyl)silyl]oxy]-4-(oxan-2-yloxy)cyclohexan-1-one
CID 70964337
(2R,6S,8S,10S)-10-[tert-butyl(dimethyl)silyl]oxy-2,8-dimethyl-1,7-dioxaspiro[5.5]undecan-4-one
CID 10544284
(2R,6R,8S,10S)-10-[tert-butyl(dimethyl)silyl]oxy-2,8-dimethyl-1,7-dioxaspiro[5.5]undecan-4-one
CID 10806199
1-[(4S)-2-methyl-1,3-dioxan-4-yl]-4-tri(propan-2-yl)silyloxybutan-2-one
CID 11002455
(2S,3S,4aR,8R,8aS)-8-[tert-butyl(dimethyl)silyl]oxy-2,3-dimethoxy-2,3-dimethyl-5,7,8,8a-tetrahydro-4aH-benzo[b][1,4]dioxin-6-one
CID 12987020
3-[Tert-butyl(dimethyl)silyl]oxy-5-(oxan-2-yloxy)cyclohexan-1-one
CID 18471535
(2S,6S,8R,10R)-10-[tert-butyl(dimethyl)silyl]oxy-2,8-dimethyl-1,7-dioxaspiro[5.5]undecan-4-one
CID 101708221
2-[(2S,4S,6S)-6-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-2-ethyl-1,3-dioxan-4-yl]acetaldehyde
CID 102011572
1-[(2R,4R,6R)-6-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-2-pentyl-1,3-dioxan-4-yl]propan-2-one
CID 177537276

Frequently Asked Questions

What is the IUPAC name of cis-(3R,5S)-3-[tert-butyl(dimethyl)silyl]oxy-5-(oxan-2-yloxy)cyclohexan-1-one?
The IUPAC name of cis-(3R,5S)-3-[tert-butyl(dimethyl)silyl]oxy-5-(oxan-2-yloxy)cyclohexan-1-one (CID 10019424) is cis-(3R,5S)-3-[tert-butyl(dimethyl)silyl]oxy-5-(oxan-2-yloxy)cyclohexan-1-one.
What is the SMILES notation for cis-(3R,5S)-3-[tert-butyl(dimethyl)silyl]oxy-5-(oxan-2-yloxy)cyclohexan-1-one?
The canonical SMILES for cis-(3R,5S)-3-[tert-butyl(dimethyl)silyl]oxy-5-(oxan-2-yloxy)cyclohexan-1-one is CC(C)(C)[Si](C)(C)O[C@H]1CC(=O)C[C@@H](OC2CCCCO2)C1.
What is the InChIKey of cis-(3R,5S)-3-[tert-butyl(dimethyl)silyl]oxy-5-(oxan-2-yloxy)cyclohexan-1-one?
The InChIKey is QRMGZWGBJONBIH-YSPPHNQVSA-N. The full InChI is InChI=1S/C17H32O4Si/c1-17(2,3)22(4,5)21-15-11-13(18)10-14(12-15)20-16-8-6-7-9-19-16/h14-16H,6-12H2,1-5H3/t14-,15+,16?/m1/s1.
What are the key properties of cis-(3R,5S)-3-[tert-butyl(dimethyl)silyl]oxy-5-(oxan-2-yloxy)cyclohexan-1-one?
cis-(3R,5S)-3-[tert-butyl(dimethyl)silyl]oxy-5-(oxan-2-yloxy)cyclohexan-1-one has a molecular weight of 328.53 g/mol, XLogP of 4.04, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for cis-(3R,5S)-3-[tert-butyl(dimethyl)silyl]oxy-5-(oxan-2-yloxy)cyclohexan-1-one is sourced from PubChem (CID 10019424), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).