(2R,3S,5Z)-3-[tert-butyl(diphenyl)silyl]oxy-2-(hydroxymethyl)-3,4,7,8-tetrahydro-2H-oxonin-9-one

C25H32O4Si — CID 24797076

IUPAC(2R,3S,5Z)-3-[tert-butyl(diphenyl)silyl]oxy-2-(hydroxymethyl)-3,4,7,8-tetrahydro-2H-oxonin-9-one
SMILESCC(C)(C)[Si](O[C@H]1C/C=C\CCC(=O)O[C@@H]1CO)(c1ccccc1)c1ccccc1
InChIInChI=1S/C25H32O4Si/c1-25(2,3)30(20-13-7-4-8-14-20,21-15-9-5-10-16-21)29-22-17-11-6-12-18-24(27)28-23(22)19-26/h4-11,13-16,22-23,26H,12,17-19H2,1-3H3/b11-6-/t22-,23+/m0/s1
InChIKeyCEZYTAZFYFRFCU-GONLBCNTSA-N
MW424.61 g/mol
LogP3.58
Rot. Bonds5

About (2R,3S,5Z)-3-[tert-butyl(diphenyl)silyl]oxy-2-(hydroxymethyl)-3,4,7,8-tetrahydro-2H-oxonin-9-one

(2R,3S,5Z)-3-[tert-butyl(diphenyl)silyl]oxy-2-(hydroxymethyl)-3,4,7,8-tetrahydro-2H-oxonin-9-one (PubChem CID 24797076) has the molecular formula C25H32O4Si and a molecular weight of 424.61 g/mol. Its IUPAC name is (2R,3S,5Z)-3-[tert-butyl(diphenyl)silyl]oxy-2-(hydroxymethyl)-3,4,7,8-tetrahydro-2H-oxonin-9-one.

Molecular Properties

Compound Name(2R,3S,5Z)-3-[tert-butyl(diphenyl)silyl]oxy-2-(hydroxymethyl)-3,4,7,8-tetrahydro-2H-oxonin-9-one
PubChem CID24797076
Molecular FormulaC25H32O4Si
Molecular Weight424.61 g/mol
Exact Mass424.21
IUPAC Name(2R,3S,5Z)-3-[tert-butyl(diphenyl)silyl]oxy-2-(hydroxymethyl)-3,4,7,8-tetrahydro-2H-oxonin-9-one
SMILESCC(C)(C)[Si](O[C@H]1C/C=C\CCC(=O)O[C@@H]1CO)(c1ccccc1)c1ccccc1
InChIInChI=1S/C25H32O4Si/c1-25(2,3)30(20-13-7-4-8-14-20,21-15-9-5-10-16-21)29-22-17-11-6-12-18-24(27)28-23(22)19-26/h4-11,13-16,22-23,26H,12,17-19H2,1-3H3/b11-6-/t22-,23+/m0/s1
InChIKeyCEZYTAZFYFRFCU-GONLBCNTSA-N
XLogP3.58
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.61
LogP ≤ 53.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(3R,5Z,8R,9S)-8-[tert-butyl(diphenyl)silyl]oxy-9-ethyl-2-(hydroxymethyl)-2,3,4,7,8,9-hexahydrooxonin-3-ol
CID 134931829
(3S,4S,5S,6S)-3-[tert-butyl(diphenyl)silyl]oxy-6-(hydroxymethyl)oxane-2,4,5-triol
CID 10811969
tert-butyl-cyclopent-3-en-1-yloxy-diphenylsilane
CID 11347853
(4R,5S)-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-4-(3-hydroxyprop-1-en-2-yl)oxolan-2-one
CID 15748769
(2S,3S)-4-[tert-butyl(diphenyl)silyl]oxy-2-(hydroxymethyl)-3-phenylmethoxy-2,3-dihydropyran-6-one
CID 102034930
CID 88569468
CID 88569468
(4S,5S)-4-[tert-butyl(diphenyl)silyl]oxy-5-[(2S)-4-(3,3-dimethyloxiran-2-yl)-2-hydroxybutan-2-yl]oxolan-2-one
CID 100945934
[(2R,3S)-1-benzyl-3-[tert-butyl(diphenyl)silyl]oxypyrrolidin-2-yl]methanol
CID 57385481
(2R)-2-[tert-butyl(diphenyl)silyl]oxy-5-methylcyclopentane-1-carboxylic acid
CID 153312960
trans-(1R,2R)-2-[tert-butyl(diphenyl)silyl]oxy-5-methylcyclopentane-1-carboxylic acid
CID 170904665
tert-butyl-[2-[(2R,3S)-3-methoxy-2,3,4,7-tetrahydrooxepin-2-yl]ethoxy]-diphenylsilane
CID 146164183
2-[(2R,3S,6R)-3-[tert-butyl(diphenyl)silyl]oxy-6-methyloxan-2-yl]ethanol
CID 101389307

Frequently Asked Questions

What is the IUPAC name of (2R,3S,5Z)-3-[tert-butyl(diphenyl)silyl]oxy-2-(hydroxymethyl)-3,4,7,8-tetrahydro-2H-oxonin-9-one?
The IUPAC name of (2R,3S,5Z)-3-[tert-butyl(diphenyl)silyl]oxy-2-(hydroxymethyl)-3,4,7,8-tetrahydro-2H-oxonin-9-one (CID 24797076) is (2R,3S,5Z)-3-[tert-butyl(diphenyl)silyl]oxy-2-(hydroxymethyl)-3,4,7,8-tetrahydro-2H-oxonin-9-one.
What is the SMILES notation for (2R,3S,5Z)-3-[tert-butyl(diphenyl)silyl]oxy-2-(hydroxymethyl)-3,4,7,8-tetrahydro-2H-oxonin-9-one?
The canonical SMILES for (2R,3S,5Z)-3-[tert-butyl(diphenyl)silyl]oxy-2-(hydroxymethyl)-3,4,7,8-tetrahydro-2H-oxonin-9-one is CC(C)(C)[Si](O[C@H]1C/C=C\CCC(=O)O[C@@H]1CO)(c1ccccc1)c1ccccc1.
What is the InChIKey of (2R,3S,5Z)-3-[tert-butyl(diphenyl)silyl]oxy-2-(hydroxymethyl)-3,4,7,8-tetrahydro-2H-oxonin-9-one?
The InChIKey is CEZYTAZFYFRFCU-GONLBCNTSA-N. The full InChI is InChI=1S/C25H32O4Si/c1-25(2,3)30(20-13-7-4-8-14-20,21-15-9-5-10-16-21)29-22-17-11-6-12-18-24(27)28-23(22)19-26/h4-11,13-16,22-23,26H,12,17-19H2,1-3H3/b11-6-/t22-,23+/m0/s1.
What are the key properties of (2R,3S,5Z)-3-[tert-butyl(diphenyl)silyl]oxy-2-(hydroxymethyl)-3,4,7,8-tetrahydro-2H-oxonin-9-one?
(2R,3S,5Z)-3-[tert-butyl(diphenyl)silyl]oxy-2-(hydroxymethyl)-3,4,7,8-tetrahydro-2H-oxonin-9-one has a molecular weight of 424.61 g/mol, XLogP of 3.58, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3S,5Z)-3-[tert-butyl(diphenyl)silyl]oxy-2-(hydroxymethyl)-3,4,7,8-tetrahydro-2H-oxonin-9-one is sourced from PubChem (CID 24797076), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).