(7S,8S)-7-[2-[tert-butyl(diphenyl)silyl]oxyethyl]-8-methyl-1,6-dioxaspiro[4.4]nonan-2-one

C26H34O4Si — CID 11247632

IUPAC(7S,8S)-7-[2-[tert-butyl(diphenyl)silyl]oxyethyl]-8-methyl-1,6-dioxaspiro[4.4]nonan-2-one
SMILESC[C@H]1CC2(CCC(=O)O2)O[C@H]1CCO[Si](c1ccccc1)(c1ccccc1)C(C)(C)C
InChIInChI=1S/C26H34O4Si/c1-20-19-26(17-15-24(27)30-26)29-23(20)16-18-28-31(25(2,3)4,21-11-7-5-8-12-21)22-13-9-6-10-14-22/h5-14,20,23H,15-19H2,1-4H3/t20-,23-,26?/m0/s1
InChIKeyCZXRUFFQGCQEMY-YHBFXGCJSA-N
MW438.64 g/mol
LogP4.41
Rot. Bonds6

About (7S,8S)-7-[2-[tert-butyl(diphenyl)silyl]oxyethyl]-8-methyl-1,6-dioxaspiro[4.4]nonan-2-one

(7S,8S)-7-[2-[tert-butyl(diphenyl)silyl]oxyethyl]-8-methyl-1,6-dioxaspiro[4.4]nonan-2-one (PubChem CID 11247632) has the molecular formula C26H34O4Si and a molecular weight of 438.64 g/mol. Its IUPAC name is (7S,8S)-7-[2-[tert-butyl(diphenyl)silyl]oxyethyl]-8-methyl-1,6-dioxaspiro[4.4]nonan-2-one.

Molecular Properties

Compound Name(7S,8S)-7-[2-[tert-butyl(diphenyl)silyl]oxyethyl]-8-methyl-1,6-dioxaspiro[4.4]nonan-2-one
PubChem CID11247632
Molecular FormulaC26H34O4Si
Molecular Weight438.64 g/mol
Exact Mass438.22
IUPAC Name(7S,8S)-7-[2-[tert-butyl(diphenyl)silyl]oxyethyl]-8-methyl-1,6-dioxaspiro[4.4]nonan-2-one
SMILESC[C@H]1CC2(CCC(=O)O2)O[C@H]1CCO[Si](c1ccccc1)(c1ccccc1)C(C)(C)C
InChIInChI=1S/C26H34O4Si/c1-20-19-26(17-15-24(27)30-26)29-23(20)16-18-28-31(25(2,3)4,21-11-7-5-8-12-21)22-13-9-6-10-14-22/h5-14,20,23H,15-19H2,1-4H3/t20-,23-,26?/m0/s1
InChIKeyCZXRUFFQGCQEMY-YHBFXGCJSA-N
XLogP4.41
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.64
LogP ≤ 54.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (7S,8S)-7-[2-[tert-butyl(diphenyl)silyl]oxyethyl]-8-methyl-1,6-dioxaspiro[4.4]nonan-2-one?
The IUPAC name of (7S,8S)-7-[2-[tert-butyl(diphenyl)silyl]oxyethyl]-8-methyl-1,6-dioxaspiro[4.4]nonan-2-one (CID 11247632) is (7S,8S)-7-[2-[tert-butyl(diphenyl)silyl]oxyethyl]-8-methyl-1,6-dioxaspiro[4.4]nonan-2-one.
What is the SMILES notation for (7S,8S)-7-[2-[tert-butyl(diphenyl)silyl]oxyethyl]-8-methyl-1,6-dioxaspiro[4.4]nonan-2-one?
The canonical SMILES for (7S,8S)-7-[2-[tert-butyl(diphenyl)silyl]oxyethyl]-8-methyl-1,6-dioxaspiro[4.4]nonan-2-one is C[C@H]1CC2(CCC(=O)O2)O[C@H]1CCO[Si](c1ccccc1)(c1ccccc1)C(C)(C)C.
What is the InChIKey of (7S,8S)-7-[2-[tert-butyl(diphenyl)silyl]oxyethyl]-8-methyl-1,6-dioxaspiro[4.4]nonan-2-one?
The InChIKey is CZXRUFFQGCQEMY-YHBFXGCJSA-N. The full InChI is InChI=1S/C26H34O4Si/c1-20-19-26(17-15-24(27)30-26)29-23(20)16-18-28-31(25(2,3)4,21-11-7-5-8-12-21)22-13-9-6-10-14-22/h5-14,20,23H,15-19H2,1-4H3/t20-,23-,26?/m0/s1.
What are the key properties of (7S,8S)-7-[2-[tert-butyl(diphenyl)silyl]oxyethyl]-8-methyl-1,6-dioxaspiro[4.4]nonan-2-one?
(7S,8S)-7-[2-[tert-butyl(diphenyl)silyl]oxyethyl]-8-methyl-1,6-dioxaspiro[4.4]nonan-2-one has a molecular weight of 438.64 g/mol, XLogP of 4.41, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (7S,8S)-7-[2-[tert-butyl(diphenyl)silyl]oxyethyl]-8-methyl-1,6-dioxaspiro[4.4]nonan-2-one is sourced from PubChem (CID 11247632), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).