[(2R,3R,5Z,8S,9S)-9-(hydroxymethyl)-3,8-bis(2-trimethylsilylethoxymethoxy)-2,3,4,7,8,9-hexahydrooxonin-2-yl]methanol

C22H46O7Si2 — CID 10994439

IUPAC[(2R,3R,5Z,8S,9S)-9-(hydroxymethyl)-3,8-bis(2-trimethylsilylethoxymethoxy)-2,3,4,7,8,9-hexahydrooxonin-2-yl]methanol
SMILESC[Si](C)(C)CCOCO[C@H]1C/C=C\C[C@@H](OCOCC[Si](C)(C)C)[C@@H](CO)O[C@H]1CO
InChIInChI=1S/C22H46O7Si2/c1-30(2,3)13-11-25-17-27-19-9-7-8-10-20(22(16-24)29-21(19)15-23)28-18-26-12-14-31(4,5)6/h7-8,19-24H,9-18H2,1-6H3/b8-7-/t19-,20+,21-,22+
InChIKeyZZNSOSSQFKUSND-KNFZPALDSA-N
MW478.78 g/mol
LogP3.47
Rot. Bonds14

About [(2R,3R,5Z,8S,9S)-9-(hydroxymethyl)-3,8-bis(2-trimethylsilylethoxymethoxy)-2,3,4,7,8,9-hexahydrooxonin-2-yl]methanol

[(2R,3R,5Z,8S,9S)-9-(hydroxymethyl)-3,8-bis(2-trimethylsilylethoxymethoxy)-2,3,4,7,8,9-hexahydrooxonin-2-yl]methanol (PubChem CID 10994439) has the molecular formula C22H46O7Si2 and a molecular weight of 478.78 g/mol. Its IUPAC name is [(2R,3R,5Z,8S,9S)-9-(hydroxymethyl)-3,8-bis(2-trimethylsilylethoxymethoxy)-2,3,4,7,8,9-hexahydrooxonin-2-yl]methanol.

Molecular Properties

Compound Name[(2R,3R,5Z,8S,9S)-9-(hydroxymethyl)-3,8-bis(2-trimethylsilylethoxymethoxy)-2,3,4,7,8,9-hexahydrooxonin-2-yl]methanol
PubChem CID10994439
Molecular FormulaC22H46O7Si2
Molecular Weight478.78 g/mol
Exact Mass478.28
IUPAC Name[(2R,3R,5Z,8S,9S)-9-(hydroxymethyl)-3,8-bis(2-trimethylsilylethoxymethoxy)-2,3,4,7,8,9-hexahydrooxonin-2-yl]methanol
SMILESC[Si](C)(C)CCOCO[C@H]1C/C=C\C[C@@H](OCOCC[Si](C)(C)C)[C@@H](CO)O[C@H]1CO
InChIInChI=1S/C22H46O7Si2/c1-30(2,3)13-11-25-17-27-19-9-7-8-10-20(22(16-24)29-21(19)15-23)28-18-26-12-14-31(4,5)6/h7-8,19-24H,9-18H2,1-6H3/b8-7-/t19-,20+,21-,22+
InChIKeyZZNSOSSQFKUSND-KNFZPALDSA-N
XLogP3.47
TPSA86.61 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds14
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.78
LogP ≤ 53.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [(2R,3R,5Z,8S,9S)-9-(hydroxymethyl)-3,8-bis(2-trimethylsilylethoxymethoxy)-2,3,4,7,8,9-hexahydrooxonin-2-yl]methanol?
The IUPAC name of [(2R,3R,5Z,8S,9S)-9-(hydroxymethyl)-3,8-bis(2-trimethylsilylethoxymethoxy)-2,3,4,7,8,9-hexahydrooxonin-2-yl]methanol (CID 10994439) is [(2R,3R,5Z,8S,9S)-9-(hydroxymethyl)-3,8-bis(2-trimethylsilylethoxymethoxy)-2,3,4,7,8,9-hexahydrooxonin-2-yl]methanol.
What is the SMILES notation for [(2R,3R,5Z,8S,9S)-9-(hydroxymethyl)-3,8-bis(2-trimethylsilylethoxymethoxy)-2,3,4,7,8,9-hexahydrooxonin-2-yl]methanol?
The canonical SMILES for [(2R,3R,5Z,8S,9S)-9-(hydroxymethyl)-3,8-bis(2-trimethylsilylethoxymethoxy)-2,3,4,7,8,9-hexahydrooxonin-2-yl]methanol is C[Si](C)(C)CCOCO[C@H]1C/C=C\C[C@@H](OCOCC[Si](C)(C)C)[C@@H](CO)O[C@H]1CO.
What is the InChIKey of [(2R,3R,5Z,8S,9S)-9-(hydroxymethyl)-3,8-bis(2-trimethylsilylethoxymethoxy)-2,3,4,7,8,9-hexahydrooxonin-2-yl]methanol?
The InChIKey is ZZNSOSSQFKUSND-KNFZPALDSA-N. The full InChI is InChI=1S/C22H46O7Si2/c1-30(2,3)13-11-25-17-27-19-9-7-8-10-20(22(16-24)29-21(19)15-23)28-18-26-12-14-31(4,5)6/h7-8,19-24H,9-18H2,1-6H3/b8-7-/t19-,20+,21-,22+.
What are the key properties of [(2R,3R,5Z,8S,9S)-9-(hydroxymethyl)-3,8-bis(2-trimethylsilylethoxymethoxy)-2,3,4,7,8,9-hexahydrooxonin-2-yl]methanol?
[(2R,3R,5Z,8S,9S)-9-(hydroxymethyl)-3,8-bis(2-trimethylsilylethoxymethoxy)-2,3,4,7,8,9-hexahydrooxonin-2-yl]methanol has a molecular weight of 478.78 g/mol, XLogP of 3.47, 14 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3R,5Z,8S,9S)-9-(hydroxymethyl)-3,8-bis(2-trimethylsilylethoxymethoxy)-2,3,4,7,8,9-hexahydrooxonin-2-yl]methanol is sourced from PubChem (CID 10994439), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).