(4S,5R,8R)-8-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-4-methylspiro[4.4]nonan-2-one

C18H34O2Si — CID 11088211

IUPAC(4S,5R,8R)-8-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-4-methylspiro[4.4]nonan-2-one
SMILESC[C@H]1CC(=O)C[C@]12CC[C@@H](CCO[Si](C)(C)C(C)(C)C)C2
InChIInChI=1S/C18H34O2Si/c1-14-11-16(19)13-18(14)9-7-15(12-18)8-10-20-21(5,6)17(2,3)4/h14-15H,7-13H2,1-6H3/t14-,15-,18+/m0/s1
InChIKeyUBSNRVSGPNXOAF-RLFYNMQTSA-N
MW310.55 g/mol
LogP5.18
Rot. Bonds4

About (4S,5R,8R)-8-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-4-methylspiro[4.4]nonan-2-one

(4S,5R,8R)-8-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-4-methylspiro[4.4]nonan-2-one (PubChem CID 11088211) has the molecular formula C18H34O2Si and a molecular weight of 310.55 g/mol. Its IUPAC name is (4S,5R,8R)-8-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-4-methylspiro[4.4]nonan-2-one.

Molecular Properties

Compound Name(4S,5R,8R)-8-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-4-methylspiro[4.4]nonan-2-one
PubChem CID11088211
Molecular FormulaC18H34O2Si
Molecular Weight310.55 g/mol
Exact Mass310.23
IUPAC Name(4S,5R,8R)-8-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-4-methylspiro[4.4]nonan-2-one
SMILESC[C@H]1CC(=O)C[C@]12CC[C@@H](CCO[Si](C)(C)C(C)(C)C)C2
InChIInChI=1S/C18H34O2Si/c1-14-11-16(19)13-18(14)9-7-15(12-18)8-10-20-21(5,6)17(2,3)4/h14-15H,7-13H2,1-6H3/t14-,15-,18+/m0/s1
InChIKeyUBSNRVSGPNXOAF-RLFYNMQTSA-N
XLogP5.18
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500310.55
LogP ≤ 55.18
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

trans-(2R,5S)-2-[4-[tert-butyl(dimethyl)silyl]oxybutyl]-5-methylcyclohexan-1-one
CID 10870267
[4-[2-[tert-butyl(dimethyl)silyl]oxyethyl]cyclohexyl]methanol
CID 140982899
cis-(3S,5R)-3,5-bis[[tert-butyl(dimethyl)silyl]oxy]-4-[2-[tert-butyl(dimethyl)silyl]oxyethyl]cyclohexan-1-one
CID 91867075
3-[2-[tert-butyl(dimethyl)silyl]oxyethyl]cyclopentane-1,2-dione
CID 101218952
5-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-2-prop-2-enyloxolan-3-one
CID 135023286
(3S,5S)-3-[(1S,2R,5R)-2-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-1,5-dimethyl-4-oxocyclohexyl]-3,5-dimethyloxolan-2-one
CID 100985279
2,6-bis[4-[tert-butyl(dimethyl)silyl]oxybutyl]cyclohexan-1-one
CID 10928807
(3R)-3-[4-[tert-butyl(dimethyl)silyl]oxybutyl]-3-methylcyclohexan-1-one
CID 131746606
4-[[tert-butyl(dimethyl)silyl]oxymethyl]cyclohexan-1-one
CID 59734106
(4S,5R)-4-[tert-butyl(dimethyl)silyl]oxy-5-[2-[tert-butyl(dimethyl)silyl]oxyethyl]oxolan-2-one
CID 71762485
[(1S,3R)-3-[2-[tert-butyl(dimethyl)silyl]oxyethyl]cyclopentyl] methanesulfonate
CID 89190254
6-[5-[tert-butyl(dimethyl)silyl]oxypentyl]-3,3-dichloro-1,3a,4,5,6,6a-hexahydropentalen-2-one
CID 15053013

Frequently Asked Questions

What is the IUPAC name of (4S,5R,8R)-8-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-4-methylspiro[4.4]nonan-2-one?
The IUPAC name of (4S,5R,8R)-8-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-4-methylspiro[4.4]nonan-2-one (CID 11088211) is (4S,5R,8R)-8-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-4-methylspiro[4.4]nonan-2-one.
What is the SMILES notation for (4S,5R,8R)-8-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-4-methylspiro[4.4]nonan-2-one?
The canonical SMILES for (4S,5R,8R)-8-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-4-methylspiro[4.4]nonan-2-one is C[C@H]1CC(=O)C[C@]12CC[C@@H](CCO[Si](C)(C)C(C)(C)C)C2.
What is the InChIKey of (4S,5R,8R)-8-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-4-methylspiro[4.4]nonan-2-one?
The InChIKey is UBSNRVSGPNXOAF-RLFYNMQTSA-N. The full InChI is InChI=1S/C18H34O2Si/c1-14-11-16(19)13-18(14)9-7-15(12-18)8-10-20-21(5,6)17(2,3)4/h14-15H,7-13H2,1-6H3/t14-,15-,18+/m0/s1.
What are the key properties of (4S,5R,8R)-8-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-4-methylspiro[4.4]nonan-2-one?
(4S,5R,8R)-8-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-4-methylspiro[4.4]nonan-2-one has a molecular weight of 310.55 g/mol, XLogP of 5.18, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4S,5R,8R)-8-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-4-methylspiro[4.4]nonan-2-one is sourced from PubChem (CID 11088211), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).