methyl (3S,4S,5R,6R)-6-methoxy-3,4,5-tris(triethylsilyloxy)cyclohexene-1-carboxylate

C27H56O6Si3 — CID 10962757

IUPACmethyl (3S,4S,5R,6R)-6-methoxy-3,4,5-tris(triethylsilyloxy)cyclohexene-1-carboxylate
SMILESCC[Si](CC)(CC)O[C@@H]1[C@H](O[Si](CC)(CC)CC)[C@H](OC)C(C(=O)OC)=C[C@@H]1O[Si](CC)(CC)CC
InChIInChI=1S/C27H56O6Si3/c1-12-34(13-2,14-3)31-23-21-22(27(28)30-11)24(29-10)26(33-36(18-7,19-8)20-9)25(23)32-35(15-4,16-5)17-6/h21,23-26H,12-20H2,1-11H3/t23-,24+,25-,26+/m0/s1
InChIKeyJNRQDPAHVSJJPW-ROXDYWFKSA-N
MW561.00 g/mol
LogP7.29
Rot. Bonds17

About methyl (3S,4S,5R,6R)-6-methoxy-3,4,5-tris(triethylsilyloxy)cyclohexene-1-carboxylate

methyl (3S,4S,5R,6R)-6-methoxy-3,4,5-tris(triethylsilyloxy)cyclohexene-1-carboxylate (PubChem CID 10962757) has the molecular formula C27H56O6Si3 and a molecular weight of 561.00 g/mol. Its IUPAC name is methyl (3S,4S,5R,6R)-6-methoxy-3,4,5-tris(triethylsilyloxy)cyclohexene-1-carboxylate.

Molecular Properties

Compound Namemethyl (3S,4S,5R,6R)-6-methoxy-3,4,5-tris(triethylsilyloxy)cyclohexene-1-carboxylate
PubChem CID10962757
Molecular FormulaC27H56O6Si3
Molecular Weight561.00 g/mol
Exact Mass560.34
IUPAC Namemethyl (3S,4S,5R,6R)-6-methoxy-3,4,5-tris(triethylsilyloxy)cyclohexene-1-carboxylate
SMILESCC[Si](CC)(CC)O[C@@H]1[C@H](O[Si](CC)(CC)CC)[C@H](OC)C(C(=O)OC)=C[C@@H]1O[Si](CC)(CC)CC
InChIInChI=1S/C27H56O6Si3/c1-12-34(13-2,14-3)31-23-21-22(27(28)30-11)24(29-10)26(33-36(18-7,19-8)20-9)25(23)32-35(15-4,16-5)17-6/h21,23-26H,12-20H2,1-11H3/t23-,24+,25-,26+/m0/s1
InChIKeyJNRQDPAHVSJJPW-ROXDYWFKSA-N
XLogP7.29
TPSA63.22 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds17
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500561.00
LogP ≤ 57.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl (3S,4S,5R,6R)-6-methoxy-3,4,5-tris(triethylsilyloxy)cyclohexene-1-carboxylate?
The IUPAC name of methyl (3S,4S,5R,6R)-6-methoxy-3,4,5-tris(triethylsilyloxy)cyclohexene-1-carboxylate (CID 10962757) is methyl (3S,4S,5R,6R)-6-methoxy-3,4,5-tris(triethylsilyloxy)cyclohexene-1-carboxylate.
What is the SMILES notation for methyl (3S,4S,5R,6R)-6-methoxy-3,4,5-tris(triethylsilyloxy)cyclohexene-1-carboxylate?
The canonical SMILES for methyl (3S,4S,5R,6R)-6-methoxy-3,4,5-tris(triethylsilyloxy)cyclohexene-1-carboxylate is CC[Si](CC)(CC)O[C@@H]1[C@H](O[Si](CC)(CC)CC)[C@H](OC)C(C(=O)OC)=C[C@@H]1O[Si](CC)(CC)CC.
What is the InChIKey of methyl (3S,4S,5R,6R)-6-methoxy-3,4,5-tris(triethylsilyloxy)cyclohexene-1-carboxylate?
The InChIKey is JNRQDPAHVSJJPW-ROXDYWFKSA-N. The full InChI is InChI=1S/C27H56O6Si3/c1-12-34(13-2,14-3)31-23-21-22(27(28)30-11)24(29-10)26(33-36(18-7,19-8)20-9)25(23)32-35(15-4,16-5)17-6/h21,23-26H,12-20H2,1-11H3/t23-,24+,25-,26+/m0/s1.
What are the key properties of methyl (3S,4S,5R,6R)-6-methoxy-3,4,5-tris(triethylsilyloxy)cyclohexene-1-carboxylate?
methyl (3S,4S,5R,6R)-6-methoxy-3,4,5-tris(triethylsilyloxy)cyclohexene-1-carboxylate has a molecular weight of 561.00 g/mol, XLogP of 7.29, 17 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (3S,4S,5R,6R)-6-methoxy-3,4,5-tris(triethylsilyloxy)cyclohexene-1-carboxylate is sourced from PubChem (CID 10962757), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).