(2S)-2-[(4R)-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-5-methyl-2-oxo-1,3-dioxolan-4-yl]octanal

C29H40O5Si — CID 18654084

IUPAC(2S)-2-[(4R)-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-5-methyl-2-oxo-1,3-dioxolan-4-yl]octanal
SMILESCCCCCC[C@H](C=O)[C@H]1OC(=O)OC1(C)CO[Si](c1ccccc1)(c1ccccc1)C(C)(C)C
InChIInChI=1S/C29H40O5Si/c1-6-7-8-11-16-23(21-30)26-29(5,34-27(31)33-26)22-32-35(28(2,3)4,24-17-12-9-13-18-24)25-19-14-10-15-20-25/h9-10,12-15,17-21,23,26H,6-8,11,16,22H2,1-5H3/t23-,26-,29?/m1/s1
InChIKeyHTBSGQSNGFDJCL-XATCSJPRSA-N
MW496.72 g/mol
LogP5.64
Rot. Bonds12

About (2S)-2-[(4R)-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-5-methyl-2-oxo-1,3-dioxolan-4-yl]octanal

(2S)-2-[(4R)-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-5-methyl-2-oxo-1,3-dioxolan-4-yl]octanal (PubChem CID 18654084) has the molecular formula C29H40O5Si and a molecular weight of 496.72 g/mol. Its IUPAC name is (2S)-2-[(4R)-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-5-methyl-2-oxo-1,3-dioxolan-4-yl]octanal.

Molecular Properties

Compound Name(2S)-2-[(4R)-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-5-methyl-2-oxo-1,3-dioxolan-4-yl]octanal
PubChem CID18654084
Molecular FormulaC29H40O5Si
Molecular Weight496.72 g/mol
Exact Mass496.26
IUPAC Name(2S)-2-[(4R)-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-5-methyl-2-oxo-1,3-dioxolan-4-yl]octanal
SMILESCCCCCC[C@H](C=O)[C@H]1OC(=O)OC1(C)CO[Si](c1ccccc1)(c1ccccc1)C(C)(C)C
InChIInChI=1S/C29H40O5Si/c1-6-7-8-11-16-23(21-30)26-29(5,34-27(31)33-26)22-32-35(28(2,3)4,24-17-12-9-13-18-24)25-19-14-10-15-20-25/h9-10,12-15,17-21,23,26H,6-8,11,16,22H2,1-5H3/t23-,26-,29?/m1/s1
InChIKeyHTBSGQSNGFDJCL-XATCSJPRSA-N
XLogP5.64
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500496.72
LogP ≤ 55.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(4R)-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-5-methyl-2-oxo-1,3-dioxolan-4-yl]octanal?
The IUPAC name of (2S)-2-[(4R)-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-5-methyl-2-oxo-1,3-dioxolan-4-yl]octanal (CID 18654084) is (2S)-2-[(4R)-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-5-methyl-2-oxo-1,3-dioxolan-4-yl]octanal.
What is the SMILES notation for (2S)-2-[(4R)-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-5-methyl-2-oxo-1,3-dioxolan-4-yl]octanal?
The canonical SMILES for (2S)-2-[(4R)-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-5-methyl-2-oxo-1,3-dioxolan-4-yl]octanal is CCCCCC[C@H](C=O)[C@H]1OC(=O)OC1(C)CO[Si](c1ccccc1)(c1ccccc1)C(C)(C)C.
What is the InChIKey of (2S)-2-[(4R)-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-5-methyl-2-oxo-1,3-dioxolan-4-yl]octanal?
The InChIKey is HTBSGQSNGFDJCL-XATCSJPRSA-N. The full InChI is InChI=1S/C29H40O5Si/c1-6-7-8-11-16-23(21-30)26-29(5,34-27(31)33-26)22-32-35(28(2,3)4,24-17-12-9-13-18-24)25-19-14-10-15-20-25/h9-10,12-15,17-21,23,26H,6-8,11,16,22H2,1-5H3/t23-,26-,29?/m1/s1.
What are the key properties of (2S)-2-[(4R)-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-5-methyl-2-oxo-1,3-dioxolan-4-yl]octanal?
(2S)-2-[(4R)-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-5-methyl-2-oxo-1,3-dioxolan-4-yl]octanal has a molecular weight of 496.72 g/mol, XLogP of 5.64, 12 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(4R)-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-5-methyl-2-oxo-1,3-dioxolan-4-yl]octanal is sourced from PubChem (CID 18654084), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).