(3R,4R,5R,6S)-7-[(4S)-4-benzyl-2-oxo-1,3-oxazolidin-3-yl]-4,6-dimethyl-7-oxo-3,5-bis(triethylsilyloxy)heptanal

C31H53NO6Si2 — CID 11072026

IUPAC(3R,4R,5R,6S)-7-[(4S)-4-benzyl-2-oxo-1,3-oxazolidin-3-yl]-4,6-dimethyl-7-oxo-3,5-bis(triethylsilyloxy)heptanal
SMILESCC[Si](CC)(CC)O[C@H]([C@H](C)[C@@H](CC=O)O[Si](CC)(CC)CC)[C@H](C)C(=O)N1C(=O)OC[C@@H]1Cc1ccccc1
InChIInChI=1S/C31H53NO6Si2/c1-9-39(10-2,11-3)37-28(20-21-33)24(7)29(38-40(12-4,13-5)14-6)25(8)30(34)32-27(23-36-31(32)35)22-26-18-16-15-17-19-26/h15-19,21,24-25,27-29H,9-14,20,22-23H2,1-8H3/t24-,25+,27+,28-,29-/m1/s1
InChIKeyOSZVMQPMOXHDNO-AWUCKFEESA-N
MW591.94 g/mol
LogP7.22
Rot. Bonds18

About (3R,4R,5R,6S)-7-[(4S)-4-benzyl-2-oxo-1,3-oxazolidin-3-yl]-4,6-dimethyl-7-oxo-3,5-bis(triethylsilyloxy)heptanal

(3R,4R,5R,6S)-7-[(4S)-4-benzyl-2-oxo-1,3-oxazolidin-3-yl]-4,6-dimethyl-7-oxo-3,5-bis(triethylsilyloxy)heptanal (PubChem CID 11072026) has the molecular formula C31H53NO6Si2 and a molecular weight of 591.94 g/mol. Its IUPAC name is (3R,4R,5R,6S)-7-[(4S)-4-benzyl-2-oxo-1,3-oxazolidin-3-yl]-4,6-dimethyl-7-oxo-3,5-bis(triethylsilyloxy)heptanal.

Molecular Properties

Compound Name(3R,4R,5R,6S)-7-[(4S)-4-benzyl-2-oxo-1,3-oxazolidin-3-yl]-4,6-dimethyl-7-oxo-3,5-bis(triethylsilyloxy)heptanal
PubChem CID11072026
Molecular FormulaC31H53NO6Si2
Molecular Weight591.94 g/mol
Exact Mass591.34
IUPAC Name(3R,4R,5R,6S)-7-[(4S)-4-benzyl-2-oxo-1,3-oxazolidin-3-yl]-4,6-dimethyl-7-oxo-3,5-bis(triethylsilyloxy)heptanal
SMILESCC[Si](CC)(CC)O[C@H]([C@H](C)[C@@H](CC=O)O[Si](CC)(CC)CC)[C@H](C)C(=O)N1C(=O)OC[C@@H]1Cc1ccccc1
InChIInChI=1S/C31H53NO6Si2/c1-9-39(10-2,11-3)37-28(20-21-33)24(7)29(38-40(12-4,13-5)14-6)25(8)30(34)32-27(23-36-31(32)35)22-26-18-16-15-17-19-26/h15-19,21,24-25,27-29H,9-14,20,22-23H2,1-8H3/t24-,25+,27+,28-,29-/m1/s1
InChIKeyOSZVMQPMOXHDNO-AWUCKFEESA-N
XLogP7.22
TPSA82.14 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds18
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500591.94
LogP ≤ 57.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze (3R,4R,5R,6S)-7-[(4S)-4-benzyl-2-oxo-1,3-oxazolidin-3-yl]-4,6-dimethyl-7-oxo-3,5-bis(triethylsilyloxy)heptanal with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3R,4R,5R,6S)-7-[(4S)-4-benzyl-2-oxo-1,3-oxazolidin-3-yl]-4,6-dimethyl-7-oxo-3,5-bis(triethylsilyloxy)heptanal?
The IUPAC name of (3R,4R,5R,6S)-7-[(4S)-4-benzyl-2-oxo-1,3-oxazolidin-3-yl]-4,6-dimethyl-7-oxo-3,5-bis(triethylsilyloxy)heptanal (CID 11072026) is (3R,4R,5R,6S)-7-[(4S)-4-benzyl-2-oxo-1,3-oxazolidin-3-yl]-4,6-dimethyl-7-oxo-3,5-bis(triethylsilyloxy)heptanal.
What is the SMILES notation for (3R,4R,5R,6S)-7-[(4S)-4-benzyl-2-oxo-1,3-oxazolidin-3-yl]-4,6-dimethyl-7-oxo-3,5-bis(triethylsilyloxy)heptanal?
The canonical SMILES for (3R,4R,5R,6S)-7-[(4S)-4-benzyl-2-oxo-1,3-oxazolidin-3-yl]-4,6-dimethyl-7-oxo-3,5-bis(triethylsilyloxy)heptanal is CC[Si](CC)(CC)O[C@H]([C@H](C)[C@@H](CC=O)O[Si](CC)(CC)CC)[C@H](C)C(=O)N1C(=O)OC[C@@H]1Cc1ccccc1.
What is the InChIKey of (3R,4R,5R,6S)-7-[(4S)-4-benzyl-2-oxo-1,3-oxazolidin-3-yl]-4,6-dimethyl-7-oxo-3,5-bis(triethylsilyloxy)heptanal?
The InChIKey is OSZVMQPMOXHDNO-AWUCKFEESA-N. The full InChI is InChI=1S/C31H53NO6Si2/c1-9-39(10-2,11-3)37-28(20-21-33)24(7)29(38-40(12-4,13-5)14-6)25(8)30(34)32-27(23-36-31(32)35)22-26-18-16-15-17-19-26/h15-19,21,24-25,27-29H,9-14,20,22-23H2,1-8H3/t24-,25+,27+,28-,29-/m1/s1.
What are the key properties of (3R,4R,5R,6S)-7-[(4S)-4-benzyl-2-oxo-1,3-oxazolidin-3-yl]-4,6-dimethyl-7-oxo-3,5-bis(triethylsilyloxy)heptanal?
(3R,4R,5R,6S)-7-[(4S)-4-benzyl-2-oxo-1,3-oxazolidin-3-yl]-4,6-dimethyl-7-oxo-3,5-bis(triethylsilyloxy)heptanal has a molecular weight of 591.94 g/mol, XLogP of 7.22, 18 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4R,5R,6S)-7-[(4S)-4-benzyl-2-oxo-1,3-oxazolidin-3-yl]-4,6-dimethyl-7-oxo-3,5-bis(triethylsilyloxy)heptanal is sourced from PubChem (CID 11072026), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).