(2R,3S)-2-[tri(propan-2-yl)silyloxymethyl]spiro[2.4]heptane-7-carbonitrile

C18H33NOSi — CID 102121879

IUPAC(2R,3S)-2-[tri(propan-2-yl)silyloxymethyl]spiro[2.4]heptane-7-carbonitrile
SMILESCC(C)[Si](OC[C@@H]1C[C@]12CCCC2C#N)(C(C)C)C(C)C
InChIInChI=1S/C18H33NOSi/c1-13(2)21(14(3)4,15(5)6)20-12-17-10-18(17)9-7-8-16(18)11-19/h13-17H,7-10,12H2,1-6H3/t16?,17-,18-/m0/s1
InChIKeyCPEQQNQJAOQKRV-FQECFTEESA-N
MW307.55 g/mol
LogP5.51
Rot. Bonds6

About (2R,3S)-2-[tri(propan-2-yl)silyloxymethyl]spiro[2.4]heptane-7-carbonitrile

(2R,3S)-2-[tri(propan-2-yl)silyloxymethyl]spiro[2.4]heptane-7-carbonitrile (PubChem CID 102121879) has the molecular formula C18H33NOSi and a molecular weight of 307.55 g/mol. Its IUPAC name is (2R,3S)-2-[tri(propan-2-yl)silyloxymethyl]spiro[2.4]heptane-7-carbonitrile.

Molecular Properties

Compound Name(2R,3S)-2-[tri(propan-2-yl)silyloxymethyl]spiro[2.4]heptane-7-carbonitrile
PubChem CID102121879
Molecular FormulaC18H33NOSi
Molecular Weight307.55 g/mol
Exact Mass307.23
IUPAC Name(2R,3S)-2-[tri(propan-2-yl)silyloxymethyl]spiro[2.4]heptane-7-carbonitrile
SMILESCC(C)[Si](OC[C@@H]1C[C@]12CCCC2C#N)(C(C)C)C(C)C
InChIInChI=1S/C18H33NOSi/c1-13(2)21(14(3)4,15(5)6)20-12-17-10-18(17)9-7-8-16(18)11-19/h13-17H,7-10,12H2,1-6H3/t16?,17-,18-/m0/s1
InChIKeyCPEQQNQJAOQKRV-FQECFTEESA-N
XLogP5.51
TPSA33.02 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500307.55
LogP ≤ 55.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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 (2R,3S)-2-[tri(propan-2-yl)silyloxymethyl]spiro[2.4]heptane-7-carbonitrile?
The IUPAC name of (2R,3S)-2-[tri(propan-2-yl)silyloxymethyl]spiro[2.4]heptane-7-carbonitrile (CID 102121879) is (2R,3S)-2-[tri(propan-2-yl)silyloxymethyl]spiro[2.4]heptane-7-carbonitrile.
What is the SMILES notation for (2R,3S)-2-[tri(propan-2-yl)silyloxymethyl]spiro[2.4]heptane-7-carbonitrile?
The canonical SMILES for (2R,3S)-2-[tri(propan-2-yl)silyloxymethyl]spiro[2.4]heptane-7-carbonitrile is CC(C)[Si](OC[C@@H]1C[C@]12CCCC2C#N)(C(C)C)C(C)C.
What is the InChIKey of (2R,3S)-2-[tri(propan-2-yl)silyloxymethyl]spiro[2.4]heptane-7-carbonitrile?
The InChIKey is CPEQQNQJAOQKRV-FQECFTEESA-N. The full InChI is InChI=1S/C18H33NOSi/c1-13(2)21(14(3)4,15(5)6)20-12-17-10-18(17)9-7-8-16(18)11-19/h13-17H,7-10,12H2,1-6H3/t16?,17-,18-/m0/s1.
What are the key properties of (2R,3S)-2-[tri(propan-2-yl)silyloxymethyl]spiro[2.4]heptane-7-carbonitrile?
(2R,3S)-2-[tri(propan-2-yl)silyloxymethyl]spiro[2.4]heptane-7-carbonitrile has a molecular weight of 307.55 g/mol, XLogP of 5.51, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3S)-2-[tri(propan-2-yl)silyloxymethyl]spiro[2.4]heptane-7-carbonitrile is sourced from PubChem (CID 102121879), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).