(3S)-5-[tert-butyl(diphenyl)silyl]oxy-3-[(4-methoxyphenyl)methoxy]pentanal

C29H36O4Si — CID 139249778

IUPAC(3S)-5-[tert-butyl(diphenyl)silyl]oxy-3-[(4-methoxyphenyl)methoxy]pentanal
SMILESCOc1ccc(CO[C@H](CC=O)CCO[Si](c2ccccc2)(c2ccccc2)C(C)(C)C)cc1
InChIInChI=1S/C29H36O4Si/c1-29(2,3)34(27-11-7-5-8-12-27,28-13-9-6-10-14-28)33-22-20-26(19-21-30)32-23-24-15-17-25(31-4)18-16-24/h5-18,21,26H,19-20,22-23H2,1-4H3/t26-/m1/s1
InChIKeyBSCVKXBXSIONHH-AREMUKBSSA-N
MW476.69 g/mol
LogP5.14
Rot. Bonds12

About (3S)-5-[tert-butyl(diphenyl)silyl]oxy-3-[(4-methoxyphenyl)methoxy]pentanal

(3S)-5-[tert-butyl(diphenyl)silyl]oxy-3-[(4-methoxyphenyl)methoxy]pentanal (PubChem CID 139249778) has the molecular formula C29H36O4Si and a molecular weight of 476.69 g/mol. Its IUPAC name is (3S)-5-[tert-butyl(diphenyl)silyl]oxy-3-[(4-methoxyphenyl)methoxy]pentanal.

Molecular Properties

Compound Name(3S)-5-[tert-butyl(diphenyl)silyl]oxy-3-[(4-methoxyphenyl)methoxy]pentanal
PubChem CID139249778
Molecular FormulaC29H36O4Si
Molecular Weight476.69 g/mol
Exact Mass476.24
IUPAC Name(3S)-5-[tert-butyl(diphenyl)silyl]oxy-3-[(4-methoxyphenyl)methoxy]pentanal
SMILESCOc1ccc(CO[C@H](CC=O)CCO[Si](c2ccccc2)(c2ccccc2)C(C)(C)C)cc1
InChIInChI=1S/C29H36O4Si/c1-29(2,3)34(27-11-7-5-8-12-27,28-13-9-6-10-14-28)33-22-20-26(19-21-30)32-23-24-15-17-25(31-4)18-16-24/h5-18,21,26H,19-20,22-23H2,1-4H3/t26-/m1/s1
InChIKeyBSCVKXBXSIONHH-AREMUKBSSA-N
XLogP5.14
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500476.69
LogP ≤ 55.14
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 (3S)-5-[tert-butyl(diphenyl)silyl]oxy-3-[(4-methoxyphenyl)methoxy]pentanal?
The IUPAC name of (3S)-5-[tert-butyl(diphenyl)silyl]oxy-3-[(4-methoxyphenyl)methoxy]pentanal (CID 139249778) is (3S)-5-[tert-butyl(diphenyl)silyl]oxy-3-[(4-methoxyphenyl)methoxy]pentanal.
What is the SMILES notation for (3S)-5-[tert-butyl(diphenyl)silyl]oxy-3-[(4-methoxyphenyl)methoxy]pentanal?
The canonical SMILES for (3S)-5-[tert-butyl(diphenyl)silyl]oxy-3-[(4-methoxyphenyl)methoxy]pentanal is COc1ccc(CO[C@H](CC=O)CCO[Si](c2ccccc2)(c2ccccc2)C(C)(C)C)cc1.
What is the InChIKey of (3S)-5-[tert-butyl(diphenyl)silyl]oxy-3-[(4-methoxyphenyl)methoxy]pentanal?
The InChIKey is BSCVKXBXSIONHH-AREMUKBSSA-N. The full InChI is InChI=1S/C29H36O4Si/c1-29(2,3)34(27-11-7-5-8-12-27,28-13-9-6-10-14-28)33-22-20-26(19-21-30)32-23-24-15-17-25(31-4)18-16-24/h5-18,21,26H,19-20,22-23H2,1-4H3/t26-/m1/s1.
What are the key properties of (3S)-5-[tert-butyl(diphenyl)silyl]oxy-3-[(4-methoxyphenyl)methoxy]pentanal?
(3S)-5-[tert-butyl(diphenyl)silyl]oxy-3-[(4-methoxyphenyl)methoxy]pentanal has a molecular weight of 476.69 g/mol, XLogP of 5.14, 12 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-5-[tert-butyl(diphenyl)silyl]oxy-3-[(4-methoxyphenyl)methoxy]pentanal is sourced from PubChem (CID 139249778), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).