2-[(4S,6R)-6-[2-[tert-butyl(diphenyl)silyl]oxyethyl]-2,2-dimethyl-1,3-dioxan-4-yl]-2-methylpropanal

C28H40O4Si — CID 139249711

IUPAC2-[(4S,6R)-6-[2-[tert-butyl(diphenyl)silyl]oxyethyl]-2,2-dimethyl-1,3-dioxan-4-yl]-2-methylpropanal
SMILESCC1(C)O[C@H](CCO[Si](c2ccccc2)(c2ccccc2)C(C)(C)C)C[C@@H](C(C)(C)C=O)O1
InChIInChI=1S/C28H40O4Si/c1-26(2,3)33(23-14-10-8-11-15-23,24-16-12-9-13-17-24)30-19-18-22-20-25(27(4,5)21-29)32-28(6,7)31-22/h8-17,21-22,25H,18-20H2,1-7H3/t22-,25+/m1/s1
InChIKeyULTHSKZWSDKHAH-RDGATRHJSA-N
MW468.71 g/mol
LogP5.09
Rot. Bonds8

About 2-[(4S,6R)-6-[2-[tert-butyl(diphenyl)silyl]oxyethyl]-2,2-dimethyl-1,3-dioxan-4-yl]-2-methylpropanal

2-[(4S,6R)-6-[2-[tert-butyl(diphenyl)silyl]oxyethyl]-2,2-dimethyl-1,3-dioxan-4-yl]-2-methylpropanal (PubChem CID 139249711) has the molecular formula C28H40O4Si and a molecular weight of 468.71 g/mol. Its IUPAC name is 2-[(4S,6R)-6-[2-[tert-butyl(diphenyl)silyl]oxyethyl]-2,2-dimethyl-1,3-dioxan-4-yl]-2-methylpropanal.

Molecular Properties

Compound Name2-[(4S,6R)-6-[2-[tert-butyl(diphenyl)silyl]oxyethyl]-2,2-dimethyl-1,3-dioxan-4-yl]-2-methylpropanal
PubChem CID139249711
Molecular FormulaC28H40O4Si
Molecular Weight468.71 g/mol
Exact Mass468.27
IUPAC Name2-[(4S,6R)-6-[2-[tert-butyl(diphenyl)silyl]oxyethyl]-2,2-dimethyl-1,3-dioxan-4-yl]-2-methylpropanal
SMILESCC1(C)O[C@H](CCO[Si](c2ccccc2)(c2ccccc2)C(C)(C)C)C[C@@H](C(C)(C)C=O)O1
InChIInChI=1S/C28H40O4Si/c1-26(2,3)33(23-14-10-8-11-15-23,24-16-12-9-13-17-24)30-19-18-22-20-25(27(4,5)21-29)32-28(6,7)31-22/h8-17,21-22,25H,18-20H2,1-7H3/t22-,25+/m1/s1
InChIKeyULTHSKZWSDKHAH-RDGATRHJSA-N
XLogP5.09
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500468.71
LogP ≤ 55.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[(4S,6R)-6-[2-[tert-butyl(diphenyl)silyl]oxyethyl]-2,2-dimethyl-1,3-dioxan-4-yl]-2-methylpropanal?
The IUPAC name of 2-[(4S,6R)-6-[2-[tert-butyl(diphenyl)silyl]oxyethyl]-2,2-dimethyl-1,3-dioxan-4-yl]-2-methylpropanal (CID 139249711) is 2-[(4S,6R)-6-[2-[tert-butyl(diphenyl)silyl]oxyethyl]-2,2-dimethyl-1,3-dioxan-4-yl]-2-methylpropanal.
What is the SMILES notation for 2-[(4S,6R)-6-[2-[tert-butyl(diphenyl)silyl]oxyethyl]-2,2-dimethyl-1,3-dioxan-4-yl]-2-methylpropanal?
The canonical SMILES for 2-[(4S,6R)-6-[2-[tert-butyl(diphenyl)silyl]oxyethyl]-2,2-dimethyl-1,3-dioxan-4-yl]-2-methylpropanal is CC1(C)O[C@H](CCO[Si](c2ccccc2)(c2ccccc2)C(C)(C)C)C[C@@H](C(C)(C)C=O)O1.
What is the InChIKey of 2-[(4S,6R)-6-[2-[tert-butyl(diphenyl)silyl]oxyethyl]-2,2-dimethyl-1,3-dioxan-4-yl]-2-methylpropanal?
The InChIKey is ULTHSKZWSDKHAH-RDGATRHJSA-N. The full InChI is InChI=1S/C28H40O4Si/c1-26(2,3)33(23-14-10-8-11-15-23,24-16-12-9-13-17-24)30-19-18-22-20-25(27(4,5)21-29)32-28(6,7)31-22/h8-17,21-22,25H,18-20H2,1-7H3/t22-,25+/m1/s1.
What are the key properties of 2-[(4S,6R)-6-[2-[tert-butyl(diphenyl)silyl]oxyethyl]-2,2-dimethyl-1,3-dioxan-4-yl]-2-methylpropanal?
2-[(4S,6R)-6-[2-[tert-butyl(diphenyl)silyl]oxyethyl]-2,2-dimethyl-1,3-dioxan-4-yl]-2-methylpropanal has a molecular weight of 468.71 g/mol, XLogP of 5.09, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4S,6R)-6-[2-[tert-butyl(diphenyl)silyl]oxyethyl]-2,2-dimethyl-1,3-dioxan-4-yl]-2-methylpropanal is sourced from PubChem (CID 139249711), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).