(3S,4R,5R,6R)-3,4,5,7-tetrabutoxy-6-triethylsilyloxyheptan-1-ol

C29H62O6Si — CID 89338554

IUPAC(3S,4R,5R,6R)-3,4,5,7-tetrabutoxy-6-triethylsilyloxyheptan-1-ol
SMILESCCCCOC[C@@H](O[Si](CC)(CC)CC)[C@H](OCCCC)[C@H](OCCCC)[C@H](CCO)OCCCC
InChIInChI=1S/C29H62O6Si/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/h26-30H,8-25H2,1-7H3/t26-,27+,28+,29-/m0/s1
InChIKeyOWAGTXGFKWGWKK-AUAHOFGGSA-N
MW534.90 g/mol
LogP7.13
Rot. Bonds27

About (3S,4R,5R,6R)-3,4,5,7-tetrabutoxy-6-triethylsilyloxyheptan-1-ol

(3S,4R,5R,6R)-3,4,5,7-tetrabutoxy-6-triethylsilyloxyheptan-1-ol (PubChem CID 89338554) has the molecular formula C29H62O6Si and a molecular weight of 534.90 g/mol. Its IUPAC name is (3S,4R,5R,6R)-3,4,5,7-tetrabutoxy-6-triethylsilyloxyheptan-1-ol.

Molecular Properties

Compound Name(3S,4R,5R,6R)-3,4,5,7-tetrabutoxy-6-triethylsilyloxyheptan-1-ol
PubChem CID89338554
Molecular FormulaC29H62O6Si
Molecular Weight534.90 g/mol
Exact Mass534.43
IUPAC Name(3S,4R,5R,6R)-3,4,5,7-tetrabutoxy-6-triethylsilyloxyheptan-1-ol
SMILESCCCCOC[C@@H](O[Si](CC)(CC)CC)[C@H](OCCCC)[C@H](OCCCC)[C@H](CCO)OCCCC
InChIInChI=1S/C29H62O6Si/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/h26-30H,8-25H2,1-7H3/t26-,27+,28+,29-/m0/s1
InChIKeyOWAGTXGFKWGWKK-AUAHOFGGSA-N
XLogP7.13
TPSA66.38 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds27
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500534.90
LogP ≤ 57.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze (3S,4R,5R,6R)-3,4,5,7-tetrabutoxy-6-triethylsilyloxyheptan-1-ol with MolForge

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Related Compounds

(3S,4S,5S,6R)-3,4,5,7-tetrabutoxy-6-triethylsilyloxyheptanal
CID 89338434
4-[5-butoxy-2,3,4-tris(3-cyanopropoxy)pentoxy]butanenitrile
CID 170037344
4,5,6-tripentoxyhexane-1,2,3-triol
CID 88729253
(2R,3R,4R,5S)-1,2,3,4,5,6-hexapropoxyhexane
CID 87742557
2-(1,2-dibutoxyethoxy)ethanol
CID 57055160
4-(2-butoxyethoxy)butane-1,3-diol
CID 174811578
(3S)-4-hexadecoxy-3-methoxybutan-1-ol
CID 11393808
octadecanoic acid;2-[2,3,4,5,6-pentakis(2-hydroxyethoxy)hexoxy]ethanol
CID 170852897
2-butoxy-4-(2-butoxyethoxy)butane-1,3-diol
CID 91218180
2-[2-(2-amino-2-butoxyethoxy)ethoxy]ethanol
CID 87459589
1,2-dibutoxyhexane
CID 19805858
(2S,3R)-2,4-di(nonoxy)butane-1,3-diol
CID 175531574

Frequently Asked Questions

What is the IUPAC name of (3S,4R,5R,6R)-3,4,5,7-tetrabutoxy-6-triethylsilyloxyheptan-1-ol?
The IUPAC name of (3S,4R,5R,6R)-3,4,5,7-tetrabutoxy-6-triethylsilyloxyheptan-1-ol (CID 89338554) is (3S,4R,5R,6R)-3,4,5,7-tetrabutoxy-6-triethylsilyloxyheptan-1-ol.
What is the SMILES notation for (3S,4R,5R,6R)-3,4,5,7-tetrabutoxy-6-triethylsilyloxyheptan-1-ol?
The canonical SMILES for (3S,4R,5R,6R)-3,4,5,7-tetrabutoxy-6-triethylsilyloxyheptan-1-ol is CCCCOC[C@@H](O[Si](CC)(CC)CC)[C@H](OCCCC)[C@H](OCCCC)[C@H](CCO)OCCCC.
What is the InChIKey of (3S,4R,5R,6R)-3,4,5,7-tetrabutoxy-6-triethylsilyloxyheptan-1-ol?
The InChIKey is OWAGTXGFKWGWKK-AUAHOFGGSA-N. The full InChI is InChI=1S/C29H62O6Si/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/h26-30H,8-25H2,1-7H3/t26-,27+,28+,29-/m0/s1.
What are the key properties of (3S,4R,5R,6R)-3,4,5,7-tetrabutoxy-6-triethylsilyloxyheptan-1-ol?
(3S,4R,5R,6R)-3,4,5,7-tetrabutoxy-6-triethylsilyloxyheptan-1-ol has a molecular weight of 534.90 g/mol, XLogP of 7.13, 27 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4R,5R,6R)-3,4,5,7-tetrabutoxy-6-triethylsilyloxyheptan-1-ol is sourced from PubChem (CID 89338554), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).