(2S,4aR,8aR)-2-[2-[tert-butyl(diphenyl)silyl]oxyethyl]-4,4a,6,7,8,8a-hexahydropyrano[3,2-b]pyran-3-one

C26H34O4Si — CID 10836772

IUPAC(2S,4aR,8aR)-2-[2-[tert-butyl(diphenyl)silyl]oxyethyl]-4,4a,6,7,8,8a-hexahydropyrano[3,2-b]pyran-3-one
SMILESCC(C)(C)[Si](OCC[C@@H]1O[C@@H]2CCCO[C@@H]2CC1=O)(c1ccccc1)c1ccccc1
InChIInChI=1S/C26H34O4Si/c1-26(2,3)31(20-11-6-4-7-12-20,21-13-8-5-9-14-21)29-18-16-23-22(27)19-25-24(30-23)15-10-17-28-25/h4-9,11-14,23-25H,10,15-19H2,1-3H3/t23-,24+,25+/m0/s1
InChIKeyFYQHSZFFJWSAIS-ISJGIBHGSA-N
MW438.64 g/mol
LogP3.86
Rot. Bonds6

About (2S,4aR,8aR)-2-[2-[tert-butyl(diphenyl)silyl]oxyethyl]-4,4a,6,7,8,8a-hexahydropyrano[3,2-b]pyran-3-one

(2S,4aR,8aR)-2-[2-[tert-butyl(diphenyl)silyl]oxyethyl]-4,4a,6,7,8,8a-hexahydropyrano[3,2-b]pyran-3-one (PubChem CID 10836772) has the molecular formula C26H34O4Si and a molecular weight of 438.64 g/mol. Its IUPAC name is (2S,4aR,8aR)-2-[2-[tert-butyl(diphenyl)silyl]oxyethyl]-4,4a,6,7,8,8a-hexahydropyrano[3,2-b]pyran-3-one.

Molecular Properties

Compound Name(2S,4aR,8aR)-2-[2-[tert-butyl(diphenyl)silyl]oxyethyl]-4,4a,6,7,8,8a-hexahydropyrano[3,2-b]pyran-3-one
PubChem CID10836772
Molecular FormulaC26H34O4Si
Molecular Weight438.64 g/mol
Exact Mass438.22
IUPAC Name(2S,4aR,8aR)-2-[2-[tert-butyl(diphenyl)silyl]oxyethyl]-4,4a,6,7,8,8a-hexahydropyrano[3,2-b]pyran-3-one
SMILESCC(C)(C)[Si](OCC[C@@H]1O[C@@H]2CCCO[C@@H]2CC1=O)(c1ccccc1)c1ccccc1
InChIInChI=1S/C26H34O4Si/c1-26(2,3)31(20-11-6-4-7-12-20,21-13-8-5-9-14-21)29-18-16-23-22(27)19-25-24(30-23)15-10-17-28-25/h4-9,11-14,23-25H,10,15-19H2,1-3H3/t23-,24+,25+/m0/s1
InChIKeyFYQHSZFFJWSAIS-ISJGIBHGSA-N
XLogP3.86
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 ≤ 53.86
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 (2S,4aR,8aR)-2-[2-[tert-butyl(diphenyl)silyl]oxyethyl]-4,4a,6,7,8,8a-hexahydropyrano[3,2-b]pyran-3-one?
The IUPAC name of (2S,4aR,8aR)-2-[2-[tert-butyl(diphenyl)silyl]oxyethyl]-4,4a,6,7,8,8a-hexahydropyrano[3,2-b]pyran-3-one (CID 10836772) is (2S,4aR,8aR)-2-[2-[tert-butyl(diphenyl)silyl]oxyethyl]-4,4a,6,7,8,8a-hexahydropyrano[3,2-b]pyran-3-one.
What is the SMILES notation for (2S,4aR,8aR)-2-[2-[tert-butyl(diphenyl)silyl]oxyethyl]-4,4a,6,7,8,8a-hexahydropyrano[3,2-b]pyran-3-one?
The canonical SMILES for (2S,4aR,8aR)-2-[2-[tert-butyl(diphenyl)silyl]oxyethyl]-4,4a,6,7,8,8a-hexahydropyrano[3,2-b]pyran-3-one is CC(C)(C)[Si](OCC[C@@H]1O[C@@H]2CCCO[C@@H]2CC1=O)(c1ccccc1)c1ccccc1.
What is the InChIKey of (2S,4aR,8aR)-2-[2-[tert-butyl(diphenyl)silyl]oxyethyl]-4,4a,6,7,8,8a-hexahydropyrano[3,2-b]pyran-3-one?
The InChIKey is FYQHSZFFJWSAIS-ISJGIBHGSA-N. The full InChI is InChI=1S/C26H34O4Si/c1-26(2,3)31(20-11-6-4-7-12-20,21-13-8-5-9-14-21)29-18-16-23-22(27)19-25-24(30-23)15-10-17-28-25/h4-9,11-14,23-25H,10,15-19H2,1-3H3/t23-,24+,25+/m0/s1.
What are the key properties of (2S,4aR,8aR)-2-[2-[tert-butyl(diphenyl)silyl]oxyethyl]-4,4a,6,7,8,8a-hexahydropyrano[3,2-b]pyran-3-one?
(2S,4aR,8aR)-2-[2-[tert-butyl(diphenyl)silyl]oxyethyl]-4,4a,6,7,8,8a-hexahydropyrano[3,2-b]pyran-3-one has a molecular weight of 438.64 g/mol, XLogP of 3.86, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4aR,8aR)-2-[2-[tert-butyl(diphenyl)silyl]oxyethyl]-4,4a,6,7,8,8a-hexahydropyrano[3,2-b]pyran-3-one is sourced from PubChem (CID 10836772), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).