(1S,3R)-3-ethoxy-1-[tri(propan-2-yl)silylmethyl]spiro[5.5]undecan-5-one

C23H44O2Si — CID 154716089

IUPAC(1S,3R)-3-ethoxy-1-[tri(propan-2-yl)silylmethyl]spiro[5.5]undecan-5-one
SMILESCCO[C@H]1CC(=O)C2(CCCCC2)[C@@H](C[Si](C(C)C)(C(C)C)C(C)C)C1
InChIInChI=1S/C23H44O2Si/c1-8-25-21-14-20(16-26(17(2)3,18(4)5)19(6)7)23(22(24)15-21)12-10-9-11-13-23/h17-21H,8-16H2,1-7H3/t20-,21-/m1/s1
InChIKeyNTOCTVOFHNGWFL-NHCUHLMSSA-N
MW380.69 g/mol
LogP7.00
Rot. Bonds7

About (1S,3R)-3-ethoxy-1-[tri(propan-2-yl)silylmethyl]spiro[5.5]undecan-5-one

(1S,3R)-3-ethoxy-1-[tri(propan-2-yl)silylmethyl]spiro[5.5]undecan-5-one (PubChem CID 154716089) has the molecular formula C23H44O2Si and a molecular weight of 380.69 g/mol. Its IUPAC name is (1S,3R)-3-ethoxy-1-[tri(propan-2-yl)silylmethyl]spiro[5.5]undecan-5-one.

Molecular Properties

Compound Name(1S,3R)-3-ethoxy-1-[tri(propan-2-yl)silylmethyl]spiro[5.5]undecan-5-one
PubChem CID154716089
Molecular FormulaC23H44O2Si
Molecular Weight380.69 g/mol
Exact Mass380.31
IUPAC Name(1S,3R)-3-ethoxy-1-[tri(propan-2-yl)silylmethyl]spiro[5.5]undecan-5-one
SMILESCCO[C@H]1CC(=O)C2(CCCCC2)[C@@H](C[Si](C(C)C)(C(C)C)C(C)C)C1
InChIInChI=1S/C23H44O2Si/c1-8-25-21-14-20(16-26(17(2)3,18(4)5)19(6)7)23(22(24)15-21)12-10-9-11-13-23/h17-21H,8-16H2,1-7H3/t20-,21-/m1/s1
InChIKeyNTOCTVOFHNGWFL-NHCUHLMSSA-N
XLogP7.00
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500380.69
LogP ≤ 57.00
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-(3S,5R)-5-ethoxy-2,2-diethyl-3-[tri(propan-2-yl)silylmethyl]cyclohexan-1-one
CID 44249568
(4aR,5R,8aS)-5-[tert-butyl(dimethyl)silyl]oxy-4a,8a-dimethyl-3,4,5,6,7,8-hexahydro-1H-naphthalen-2-one
CID 134874795
(4aSR,8SR,8aSR)-8-((tert-butyldimethylsilyl)oxy)-4a-methyloctahydronaphthalen-1(2H)-one
CID 139192392
trans-(3S,5R)-5-ethoxy-2,2-dimethyl-3-[tri(propan-2-yl)silylmethyl]cyclohexan-1-one
CID 154716086
(6S,8R)-8-ethoxy-6-[tri(propan-2-yl)silylmethyl]spiro[4.5]decan-10-one
CID 154716088
trans-(3S,5R)-5-ethoxy-2,2-diethyl-3-(trimethylsilylmethyl)cyclohexan-1-one
CID 154721852
(4aR,6R,8aR)-6-[tert-butyl(dimethyl)silyl]oxy-8a-methyl-2,3,4,4a,5,6,7,8-octahydronaphthalen-1-one
CID 164673506
(4aS,6S,8aS)-6-[tert-butyl(dimethyl)silyl]oxy-5,5,8a-trimethyl-3,4,4a,6,7,8-hexahydro-2H-naphthalen-1-one
CID 10245727
trans-(3S,5S)-3-tert-butyl-5-[tert-butyl(dimethyl)silyl]oxycyclohexan-1-one
CID 15356455
9-Tert-butyl-5-trimethylsilyloxyspiro[5.5]undecan-3-one
CID 70060256
CID 70069978
CID 70069978
1-(4-Tert-butylcyclohexyl)-3-[4-(3-trimethoxysilylpropoxy)cyclohexyl]propane-1,3-dione
CID 140443319

Frequently Asked Questions

What is the IUPAC name of (1S,3R)-3-ethoxy-1-[tri(propan-2-yl)silylmethyl]spiro[5.5]undecan-5-one?
The IUPAC name of (1S,3R)-3-ethoxy-1-[tri(propan-2-yl)silylmethyl]spiro[5.5]undecan-5-one (CID 154716089) is (1S,3R)-3-ethoxy-1-[tri(propan-2-yl)silylmethyl]spiro[5.5]undecan-5-one.
What is the SMILES notation for (1S,3R)-3-ethoxy-1-[tri(propan-2-yl)silylmethyl]spiro[5.5]undecan-5-one?
The canonical SMILES for (1S,3R)-3-ethoxy-1-[tri(propan-2-yl)silylmethyl]spiro[5.5]undecan-5-one is CCO[C@H]1CC(=O)C2(CCCCC2)[C@@H](C[Si](C(C)C)(C(C)C)C(C)C)C1.
What is the InChIKey of (1S,3R)-3-ethoxy-1-[tri(propan-2-yl)silylmethyl]spiro[5.5]undecan-5-one?
The InChIKey is NTOCTVOFHNGWFL-NHCUHLMSSA-N. The full InChI is InChI=1S/C23H44O2Si/c1-8-25-21-14-20(16-26(17(2)3,18(4)5)19(6)7)23(22(24)15-21)12-10-9-11-13-23/h17-21H,8-16H2,1-7H3/t20-,21-/m1/s1.
What are the key properties of (1S,3R)-3-ethoxy-1-[tri(propan-2-yl)silylmethyl]spiro[5.5]undecan-5-one?
(1S,3R)-3-ethoxy-1-[tri(propan-2-yl)silylmethyl]spiro[5.5]undecan-5-one has a molecular weight of 380.69 g/mol, XLogP of 7.00, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,3R)-3-ethoxy-1-[tri(propan-2-yl)silylmethyl]spiro[5.5]undecan-5-one is sourced from PubChem (CID 154716089), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).