(3R,6R)-4-[tert-butyl(dimethyl)silyl]oxy-6-methyl-3-phenoxycyclohex-4-ene-1,1,2,2-tetracarbonitrile

C23H26N4O2Si — CID 102001077

IUPAC(3R,6R)-4-[tert-butyl(dimethyl)silyl]oxy-6-methyl-3-phenoxycyclohex-4-ene-1,1,2,2-tetracarbonitrile
SMILESC[C@@H]1C=C(O[Si](C)(C)C(C)(C)C)[C@H](Oc2ccccc2)C(C#N)(C#N)C1(C#N)C#N
InChIInChI=1S/C23H26N4O2Si/c1-17-12-19(29-30(5,6)21(2,3)4)20(28-18-10-8-7-9-11-18)23(15-26,16-27)22(17,13-24)14-25/h7-12,17,20H,1-6H3/t17-,20+/m1/s1
InChIKeyXSEIINLXIPIGKQ-XLIONFOSSA-N
MW418.57 g/mol
LogP5.06
Rot. Bonds4

About (3R,6R)-4-[tert-butyl(dimethyl)silyl]oxy-6-methyl-3-phenoxycyclohex-4-ene-1,1,2,2-tetracarbonitrile

(3R,6R)-4-[tert-butyl(dimethyl)silyl]oxy-6-methyl-3-phenoxycyclohex-4-ene-1,1,2,2-tetracarbonitrile (PubChem CID 102001077) has the molecular formula C23H26N4O2Si and a molecular weight of 418.57 g/mol. Its IUPAC name is (3R,6R)-4-[tert-butyl(dimethyl)silyl]oxy-6-methyl-3-phenoxycyclohex-4-ene-1,1,2,2-tetracarbonitrile.

Molecular Properties

Compound Name(3R,6R)-4-[tert-butyl(dimethyl)silyl]oxy-6-methyl-3-phenoxycyclohex-4-ene-1,1,2,2-tetracarbonitrile
PubChem CID102001077
Molecular FormulaC23H26N4O2Si
Molecular Weight418.57 g/mol
Exact Mass418.18
IUPAC Name(3R,6R)-4-[tert-butyl(dimethyl)silyl]oxy-6-methyl-3-phenoxycyclohex-4-ene-1,1,2,2-tetracarbonitrile
SMILESC[C@@H]1C=C(O[Si](C)(C)C(C)(C)C)[C@H](Oc2ccccc2)C(C#N)(C#N)C1(C#N)C#N
InChIInChI=1S/C23H26N4O2Si/c1-17-12-19(29-30(5,6)21(2,3)4)20(28-18-10-8-7-9-11-18)23(15-26,16-27)22(17,13-24)14-25/h7-12,17,20H,1-6H3/t17-,20+/m1/s1
InChIKeyXSEIINLXIPIGKQ-XLIONFOSSA-N
XLogP5.06
TPSA113.62 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500418.57
LogP ≤ 55.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyano_cyano_A(23)', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (3R,6R)-4-[tert-butyl(dimethyl)silyl]oxy-6-methyl-3-phenoxycyclohex-4-ene-1,1,2,2-tetracarbonitrile?
The IUPAC name of (3R,6R)-4-[tert-butyl(dimethyl)silyl]oxy-6-methyl-3-phenoxycyclohex-4-ene-1,1,2,2-tetracarbonitrile (CID 102001077) is (3R,6R)-4-[tert-butyl(dimethyl)silyl]oxy-6-methyl-3-phenoxycyclohex-4-ene-1,1,2,2-tetracarbonitrile.
What is the SMILES notation for (3R,6R)-4-[tert-butyl(dimethyl)silyl]oxy-6-methyl-3-phenoxycyclohex-4-ene-1,1,2,2-tetracarbonitrile?
The canonical SMILES for (3R,6R)-4-[tert-butyl(dimethyl)silyl]oxy-6-methyl-3-phenoxycyclohex-4-ene-1,1,2,2-tetracarbonitrile is C[C@@H]1C=C(O[Si](C)(C)C(C)(C)C)[C@H](Oc2ccccc2)C(C#N)(C#N)C1(C#N)C#N.
What is the InChIKey of (3R,6R)-4-[tert-butyl(dimethyl)silyl]oxy-6-methyl-3-phenoxycyclohex-4-ene-1,1,2,2-tetracarbonitrile?
The InChIKey is XSEIINLXIPIGKQ-XLIONFOSSA-N. The full InChI is InChI=1S/C23H26N4O2Si/c1-17-12-19(29-30(5,6)21(2,3)4)20(28-18-10-8-7-9-11-18)23(15-26,16-27)22(17,13-24)14-25/h7-12,17,20H,1-6H3/t17-,20+/m1/s1.
What are the key properties of (3R,6R)-4-[tert-butyl(dimethyl)silyl]oxy-6-methyl-3-phenoxycyclohex-4-ene-1,1,2,2-tetracarbonitrile?
(3R,6R)-4-[tert-butyl(dimethyl)silyl]oxy-6-methyl-3-phenoxycyclohex-4-ene-1,1,2,2-tetracarbonitrile has a molecular weight of 418.57 g/mol, XLogP of 5.06, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,6R)-4-[tert-butyl(dimethyl)silyl]oxy-6-methyl-3-phenoxycyclohex-4-ene-1,1,2,2-tetracarbonitrile is sourced from PubChem (CID 102001077), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).