(4aR,8aR)-7-[tert-butyl(dimethyl)silyl]oxy-2,2,5-trimethyl-4-oxo-3,5,8,8a-tetrahydrochromene-4a-carbonitrile

C19H31NO3Si — CID 10736558

IUPAC(4aR,8aR)-7-[tert-butyl(dimethyl)silyl]oxy-2,2,5-trimethyl-4-oxo-3,5,8,8a-tetrahydrochromene-4a-carbonitrile
SMILESCC1C=C(O[Si](C)(C)C(C)(C)C)C[C@H]2OC(C)(C)CC(=O)[C@@]12C#N
InChIInChI=1S/C19H31NO3Si/c1-13-9-14(23-24(7,8)17(2,3)4)10-16-19(13,12-20)15(21)11-18(5,6)22-16/h9,13,16H,10-11H2,1-8H3/t13?,16-,19-/m1/s1
InChIKeyUICBPAHCNSRTHQ-FDMCOVCTSA-N
MW349.55 g/mol
LogP4.58
Rot. Bonds2

About (4aR,8aR)-7-[tert-butyl(dimethyl)silyl]oxy-2,2,5-trimethyl-4-oxo-3,5,8,8a-tetrahydrochromene-4a-carbonitrile

(4aR,8aR)-7-[tert-butyl(dimethyl)silyl]oxy-2,2,5-trimethyl-4-oxo-3,5,8,8a-tetrahydrochromene-4a-carbonitrile (PubChem CID 10736558) has the molecular formula C19H31NO3Si and a molecular weight of 349.55 g/mol. Its IUPAC name is (4aR,8aR)-7-[tert-butyl(dimethyl)silyl]oxy-2,2,5-trimethyl-4-oxo-3,5,8,8a-tetrahydrochromene-4a-carbonitrile.

Molecular Properties

Compound Name(4aR,8aR)-7-[tert-butyl(dimethyl)silyl]oxy-2,2,5-trimethyl-4-oxo-3,5,8,8a-tetrahydrochromene-4a-carbonitrile
PubChem CID10736558
Molecular FormulaC19H31NO3Si
Molecular Weight349.55 g/mol
Exact Mass349.21
IUPAC Name(4aR,8aR)-7-[tert-butyl(dimethyl)silyl]oxy-2,2,5-trimethyl-4-oxo-3,5,8,8a-tetrahydrochromene-4a-carbonitrile
SMILESCC1C=C(O[Si](C)(C)C(C)(C)C)C[C@H]2OC(C)(C)CC(=O)[C@@]12C#N
InChIInChI=1S/C19H31NO3Si/c1-13-9-14(23-24(7,8)17(2,3)4)10-16-19(13,12-20)15(21)11-18(5,6)22-16/h9,13,16H,10-11H2,1-8H3/t13?,16-,19-/m1/s1
InChIKeyUICBPAHCNSRTHQ-FDMCOVCTSA-N
XLogP4.58
TPSA59.32 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.55
LogP ≤ 54.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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 (4aR,8aR)-7-[tert-butyl(dimethyl)silyl]oxy-2,2,5-trimethyl-4-oxo-3,5,8,8a-tetrahydrochromene-4a-carbonitrile?
The IUPAC name of (4aR,8aR)-7-[tert-butyl(dimethyl)silyl]oxy-2,2,5-trimethyl-4-oxo-3,5,8,8a-tetrahydrochromene-4a-carbonitrile (CID 10736558) is (4aR,8aR)-7-[tert-butyl(dimethyl)silyl]oxy-2,2,5-trimethyl-4-oxo-3,5,8,8a-tetrahydrochromene-4a-carbonitrile.
What is the SMILES notation for (4aR,8aR)-7-[tert-butyl(dimethyl)silyl]oxy-2,2,5-trimethyl-4-oxo-3,5,8,8a-tetrahydrochromene-4a-carbonitrile?
The canonical SMILES for (4aR,8aR)-7-[tert-butyl(dimethyl)silyl]oxy-2,2,5-trimethyl-4-oxo-3,5,8,8a-tetrahydrochromene-4a-carbonitrile is CC1C=C(O[Si](C)(C)C(C)(C)C)C[C@H]2OC(C)(C)CC(=O)[C@@]12C#N.
What is the InChIKey of (4aR,8aR)-7-[tert-butyl(dimethyl)silyl]oxy-2,2,5-trimethyl-4-oxo-3,5,8,8a-tetrahydrochromene-4a-carbonitrile?
The InChIKey is UICBPAHCNSRTHQ-FDMCOVCTSA-N. The full InChI is InChI=1S/C19H31NO3Si/c1-13-9-14(23-24(7,8)17(2,3)4)10-16-19(13,12-20)15(21)11-18(5,6)22-16/h9,13,16H,10-11H2,1-8H3/t13?,16-,19-/m1/s1.
What are the key properties of (4aR,8aR)-7-[tert-butyl(dimethyl)silyl]oxy-2,2,5-trimethyl-4-oxo-3,5,8,8a-tetrahydrochromene-4a-carbonitrile?
(4aR,8aR)-7-[tert-butyl(dimethyl)silyl]oxy-2,2,5-trimethyl-4-oxo-3,5,8,8a-tetrahydrochromene-4a-carbonitrile has a molecular weight of 349.55 g/mol, XLogP of 4.58, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4aR,8aR)-7-[tert-butyl(dimethyl)silyl]oxy-2,2,5-trimethyl-4-oxo-3,5,8,8a-tetrahydrochromene-4a-carbonitrile is sourced from PubChem (CID 10736558), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).