(2R,4aR,8aS)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-2-methyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-b]pyran-3-one

C26H34O4Si — CID 100941790

IUPAC(2R,4aR,8aS)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-2-methyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-b]pyran-3-one
SMILESCC(C)(C)[Si](OC[C@@]1(C)O[C@H]2CCCO[C@@H]2CC1=O)(c1ccccc1)c1ccccc1
InChIInChI=1S/C26H34O4Si/c1-25(2,3)31(20-12-7-5-8-13-20,21-14-9-6-10-15-21)29-19-26(4)24(27)18-23-22(30-26)16-11-17-28-23/h5-10,12-15,22-23H,11,16-19H2,1-4H3/t22-,23+,26+/m0/s1
InChIKeySEDJVRHDUJMBOQ-PPJWLVRDSA-N
MW438.64 g/mol
LogP3.86
Rot. Bonds5

About (2R,4aR,8aS)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-2-methyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-b]pyran-3-one

(2R,4aR,8aS)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-2-methyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-b]pyran-3-one (PubChem CID 100941790) has the molecular formula C26H34O4Si and a molecular weight of 438.64 g/mol. Its IUPAC name is (2R,4aR,8aS)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-2-methyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-b]pyran-3-one.

Molecular Properties

Compound Name(2R,4aR,8aS)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-2-methyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-b]pyran-3-one
PubChem CID100941790
Molecular FormulaC26H34O4Si
Molecular Weight438.64 g/mol
Exact Mass438.22
IUPAC Name(2R,4aR,8aS)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-2-methyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-b]pyran-3-one
SMILESCC(C)(C)[Si](OC[C@@]1(C)O[C@H]2CCCO[C@@H]2CC1=O)(c1ccccc1)c1ccccc1
InChIInChI=1S/C26H34O4Si/c1-25(2,3)31(20-12-7-5-8-13-20,21-14-9-6-10-15-21)29-19-26(4)24(27)18-23-22(30-26)16-11-17-28-23/h5-10,12-15,22-23H,11,16-19H2,1-4H3/t22-,23+,26+/m0/s1
InChIKeySEDJVRHDUJMBOQ-PPJWLVRDSA-N
XLogP3.86
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
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 (2R,4aR,8aS)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-2-methyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-b]pyran-3-one?
The IUPAC name of (2R,4aR,8aS)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-2-methyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-b]pyran-3-one (CID 100941790) is (2R,4aR,8aS)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-2-methyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-b]pyran-3-one.
What is the SMILES notation for (2R,4aR,8aS)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-2-methyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-b]pyran-3-one?
The canonical SMILES for (2R,4aR,8aS)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-2-methyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-b]pyran-3-one is CC(C)(C)[Si](OC[C@@]1(C)O[C@H]2CCCO[C@@H]2CC1=O)(c1ccccc1)c1ccccc1.
What is the InChIKey of (2R,4aR,8aS)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-2-methyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-b]pyran-3-one?
The InChIKey is SEDJVRHDUJMBOQ-PPJWLVRDSA-N. The full InChI is InChI=1S/C26H34O4Si/c1-25(2,3)31(20-12-7-5-8-13-20,21-14-9-6-10-15-21)29-19-26(4)24(27)18-23-22(30-26)16-11-17-28-23/h5-10,12-15,22-23H,11,16-19H2,1-4H3/t22-,23+,26+/m0/s1.
What are the key properties of (2R,4aR,8aS)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-2-methyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-b]pyran-3-one?
(2R,4aR,8aS)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-2-methyl-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, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,4aR,8aS)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-2-methyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-b]pyran-3-one is sourced from PubChem (CID 100941790), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).