(3S,4S,5S,6R)-3,4,5,7-tetrabutoxy-6-triethylsilyloxyheptanal

C29H60O6Si — CID 89338434

IUPAC(3S,4S,5S,6R)-3,4,5,7-tetrabutoxy-6-triethylsilyloxyheptanal
SMILESCCCCOC[C@@H](O[Si](CC)(CC)CC)[C@@H](OCCCC)[C@@H](OCCCC)[C@H](CC=O)OCCCC
InChIInChI=1S/C29H60O6Si/c1-8-15-21-31-25-27(35-36(12-5,13-6)14-7)29(34-24-18-11-4)28(33-23-17-10-3)26(19-20-30)32-22-16-9-2/h20,26-29H,8-19,21-25H2,1-7H3/t26-,27+,28-,29+/m0/s1
InChIKeyYDYQOHFNKCNLPX-ICYKMPLBSA-N
MW532.88 g/mol
LogP7.34
Rot. Bonds27

About (3S,4S,5S,6R)-3,4,5,7-tetrabutoxy-6-triethylsilyloxyheptanal

(3S,4S,5S,6R)-3,4,5,7-tetrabutoxy-6-triethylsilyloxyheptanal (PubChem CID 89338434) has the molecular formula C29H60O6Si and a molecular weight of 532.88 g/mol. Its IUPAC name is (3S,4S,5S,6R)-3,4,5,7-tetrabutoxy-6-triethylsilyloxyheptanal.

Molecular Properties

Compound Name(3S,4S,5S,6R)-3,4,5,7-tetrabutoxy-6-triethylsilyloxyheptanal
PubChem CID89338434
Molecular FormulaC29H60O6Si
Molecular Weight532.88 g/mol
Exact Mass532.42
IUPAC Name(3S,4S,5S,6R)-3,4,5,7-tetrabutoxy-6-triethylsilyloxyheptanal
SMILESCCCCOC[C@@H](O[Si](CC)(CC)CC)[C@@H](OCCCC)[C@@H](OCCCC)[C@H](CC=O)OCCCC
InChIInChI=1S/C29H60O6Si/c1-8-15-21-31-25-27(35-36(12-5,13-6)14-7)29(34-24-18-11-4)28(33-23-17-10-3)26(19-20-30)32-22-16-9-2/h20,26-29H,8-19,21-25H2,1-7H3/t26-,27+,28-,29+/m0/s1
InChIKeyYDYQOHFNKCNLPX-ICYKMPLBSA-N
XLogP7.34
TPSA63.22 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds27
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500532.88
LogP ≤ 57.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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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Related Compounds

(3S,4R,5R,6R)-3,4,5,7-tetrabutoxy-6-triethylsilyloxyheptan-1-ol
CID 89338554
4-[5-butoxy-2,3,4-tris(3-cyanopropoxy)pentoxy]butanenitrile
CID 170037344
(3S)-4-butoxy-3-prop-2-enoxybutanal
CID 87415144
(2R,3R,4R,5S)-1,2,3,4,5,6-hexapropoxyhexane
CID 87742557
(2S)-5-butoxy-2,4-dimethylpentanal
CID 89205159
(3S)-4-hexoxy-3-methylbutanal
CID 59869392
4,5,6-tripentoxyhexane-1,2,3-triol
CID 88729253
2-(2,3-dihexadecoxypropoxy)acetaldehyde
CID 88757487
3-(3-propoxypropoxy)hexanal
CID 88612041
2-(1,2-dibutoxyethoxy)ethyl formate
CID 57319136
3-[2-(2-butoxyethoxy)ethoxy]propanal
CID 158726364
methane;1,2,3,4-tetrapropoxy-5-(2,3,4,5-tetrapropoxypentoxymethoxy)pentane
CID 158581549

Frequently Asked Questions

What is the IUPAC name of (3S,4S,5S,6R)-3,4,5,7-tetrabutoxy-6-triethylsilyloxyheptanal?
The IUPAC name of (3S,4S,5S,6R)-3,4,5,7-tetrabutoxy-6-triethylsilyloxyheptanal (CID 89338434) is (3S,4S,5S,6R)-3,4,5,7-tetrabutoxy-6-triethylsilyloxyheptanal.
What is the SMILES notation for (3S,4S,5S,6R)-3,4,5,7-tetrabutoxy-6-triethylsilyloxyheptanal?
The canonical SMILES for (3S,4S,5S,6R)-3,4,5,7-tetrabutoxy-6-triethylsilyloxyheptanal is CCCCOC[C@@H](O[Si](CC)(CC)CC)[C@@H](OCCCC)[C@@H](OCCCC)[C@H](CC=O)OCCCC.
What is the InChIKey of (3S,4S,5S,6R)-3,4,5,7-tetrabutoxy-6-triethylsilyloxyheptanal?
The InChIKey is YDYQOHFNKCNLPX-ICYKMPLBSA-N. The full InChI is InChI=1S/C29H60O6Si/c1-8-15-21-31-25-27(35-36(12-5,13-6)14-7)29(34-24-18-11-4)28(33-23-17-10-3)26(19-20-30)32-22-16-9-2/h20,26-29H,8-19,21-25H2,1-7H3/t26-,27+,28-,29+/m0/s1.
What are the key properties of (3S,4S,5S,6R)-3,4,5,7-tetrabutoxy-6-triethylsilyloxyheptanal?
(3S,4S,5S,6R)-3,4,5,7-tetrabutoxy-6-triethylsilyloxyheptanal has a molecular weight of 532.88 g/mol, XLogP of 7.34, 27 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4S,5S,6R)-3,4,5,7-tetrabutoxy-6-triethylsilyloxyheptanal is sourced from PubChem (CID 89338434), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).