(2R,3S,7Z,9R)-3-[tert-butyl(dimethyl)silyl]oxy-9-ethyl-2-methyl-3,4,6,9-tetrahydro-2H-oxonin-5-one

C17H32O3Si — CID 10935888

IUPAC(2R,3S,7Z,9R)-3-[tert-butyl(dimethyl)silyl]oxy-9-ethyl-2-methyl-3,4,6,9-tetrahydro-2H-oxonin-5-one
SMILESCC[C@@H]1/C=C\CC(=O)C[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](C)O1
InChIInChI=1S/C17H32O3Si/c1-8-15-11-9-10-14(18)12-16(13(2)19-15)20-21(6,7)17(3,4)5/h9,11,13,15-16H,8,10,12H2,1-7H3/b11-9-/t13-,15-,16+/m1/s1
InChIKeyVOPVBGSGGBCVAL-XYAQDJATSA-N
MW312.53 g/mol
LogP4.48
Rot. Bonds3

About (2R,3S,7Z,9R)-3-[tert-butyl(dimethyl)silyl]oxy-9-ethyl-2-methyl-3,4,6,9-tetrahydro-2H-oxonin-5-one

(2R,3S,7Z,9R)-3-[tert-butyl(dimethyl)silyl]oxy-9-ethyl-2-methyl-3,4,6,9-tetrahydro-2H-oxonin-5-one (PubChem CID 10935888) has the molecular formula C17H32O3Si and a molecular weight of 312.53 g/mol. Its IUPAC name is (2R,3S,7Z,9R)-3-[tert-butyl(dimethyl)silyl]oxy-9-ethyl-2-methyl-3,4,6,9-tetrahydro-2H-oxonin-5-one.

Molecular Properties

Compound Name(2R,3S,7Z,9R)-3-[tert-butyl(dimethyl)silyl]oxy-9-ethyl-2-methyl-3,4,6,9-tetrahydro-2H-oxonin-5-one
PubChem CID10935888
Molecular FormulaC17H32O3Si
Molecular Weight312.53 g/mol
Exact Mass312.21
IUPAC Name(2R,3S,7Z,9R)-3-[tert-butyl(dimethyl)silyl]oxy-9-ethyl-2-methyl-3,4,6,9-tetrahydro-2H-oxonin-5-one
SMILESCC[C@@H]1/C=C\CC(=O)C[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](C)O1
InChIInChI=1S/C17H32O3Si/c1-8-15-11-9-10-14(18)12-16(13(2)19-15)20-21(6,7)17(3,4)5/h9,11,13,15-16H,8,10,12H2,1-7H3/b11-9-/t13-,15-,16+/m1/s1
InChIKeyVOPVBGSGGBCVAL-XYAQDJATSA-N
XLogP4.48
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.53
LogP ≤ 54.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2R,3S,7Z,9R)-3-[tert-butyl(dimethyl)silyl]oxy-9-ethyl-2-methyl-3,4,6,9-tetrahydro-2H-oxonin-5-one?
The IUPAC name of (2R,3S,7Z,9R)-3-[tert-butyl(dimethyl)silyl]oxy-9-ethyl-2-methyl-3,4,6,9-tetrahydro-2H-oxonin-5-one (CID 10935888) is (2R,3S,7Z,9R)-3-[tert-butyl(dimethyl)silyl]oxy-9-ethyl-2-methyl-3,4,6,9-tetrahydro-2H-oxonin-5-one.
What is the SMILES notation for (2R,3S,7Z,9R)-3-[tert-butyl(dimethyl)silyl]oxy-9-ethyl-2-methyl-3,4,6,9-tetrahydro-2H-oxonin-5-one?
The canonical SMILES for (2R,3S,7Z,9R)-3-[tert-butyl(dimethyl)silyl]oxy-9-ethyl-2-methyl-3,4,6,9-tetrahydro-2H-oxonin-5-one is CC[C@@H]1/C=C\CC(=O)C[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](C)O1.
What is the InChIKey of (2R,3S,7Z,9R)-3-[tert-butyl(dimethyl)silyl]oxy-9-ethyl-2-methyl-3,4,6,9-tetrahydro-2H-oxonin-5-one?
The InChIKey is VOPVBGSGGBCVAL-XYAQDJATSA-N. The full InChI is InChI=1S/C17H32O3Si/c1-8-15-11-9-10-14(18)12-16(13(2)19-15)20-21(6,7)17(3,4)5/h9,11,13,15-16H,8,10,12H2,1-7H3/b11-9-/t13-,15-,16+/m1/s1.
What are the key properties of (2R,3S,7Z,9R)-3-[tert-butyl(dimethyl)silyl]oxy-9-ethyl-2-methyl-3,4,6,9-tetrahydro-2H-oxonin-5-one?
(2R,3S,7Z,9R)-3-[tert-butyl(dimethyl)silyl]oxy-9-ethyl-2-methyl-3,4,6,9-tetrahydro-2H-oxonin-5-one has a molecular weight of 312.53 g/mol, XLogP of 4.48, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3S,7Z,9R)-3-[tert-butyl(dimethyl)silyl]oxy-9-ethyl-2-methyl-3,4,6,9-tetrahydro-2H-oxonin-5-one is sourced from PubChem (CID 10935888), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).