(1R,4S)-1,4-bis[[tert-butyl(dimethyl)silyl]oxy]-2-[3-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-3-oxo(213C)prop-1-ynyl]cyclopent-2-ene-1-carbonitrile

C26H43NO5Si2 — CID 11420791

IUPAC(1R,4S)-1,4-bis[[tert-butyl(dimethyl)silyl]oxy]-2-[3-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-3-oxo(213C)prop-1-ynyl]cyclopent-2-ene-1-carbonitrile
SMILESCC1(C)OC[C@H](C(=O)[13C]#CC2=C[C@@H](O[Si](C)(C)C(C)(C)C)C[C@@]2(C#N)O[Si](C)(C)C(C)(C)C)O1
InChIInChI=1S/C26H43NO5Si2/c1-23(2,3)33(9,10)31-20-15-19(13-14-21(28)22-17-29-25(7,8)30-22)26(16-20,18-27)32-34(11,12)24(4,5)6/h15,20,22H,16-17H2,1-12H3/t20-,22-,26+/m1/s1/i14+1
InChIKeyRGRNYVPYODECKJ-AGRURLTISA-N
MW506.80 g/mol
LogP5.72
Rot. Bonds5

About (1R,4S)-1,4-bis[[tert-butyl(dimethyl)silyl]oxy]-2-[3-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-3-oxo(213C)prop-1-ynyl]cyclopent-2-ene-1-carbonitrile

(1R,4S)-1,4-bis[[tert-butyl(dimethyl)silyl]oxy]-2-[3-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-3-oxo(213C)prop-1-ynyl]cyclopent-2-ene-1-carbonitrile (PubChem CID 11420791) has the molecular formula C26H43NO5Si2 and a molecular weight of 506.80 g/mol. Its IUPAC name is (1R,4S)-1,4-bis[[tert-butyl(dimethyl)silyl]oxy]-2-[3-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-3-oxo(213C)prop-1-ynyl]cyclopent-2-ene-1-carbonitrile.

Molecular Properties

Compound Name(1R,4S)-1,4-bis[[tert-butyl(dimethyl)silyl]oxy]-2-[3-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-3-oxo(213C)prop-1-ynyl]cyclopent-2-ene-1-carbonitrile
PubChem CID11420791
Molecular FormulaC26H43NO5Si2
Molecular Weight506.80 g/mol
Exact Mass506.27
IUPAC Name(1R,4S)-1,4-bis[[tert-butyl(dimethyl)silyl]oxy]-2-[3-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-3-oxo(213C)prop-1-ynyl]cyclopent-2-ene-1-carbonitrile
SMILESCC1(C)OC[C@H](C(=O)[13C]#CC2=C[C@@H](O[Si](C)(C)C(C)(C)C)C[C@@]2(C#N)O[Si](C)(C)C(C)(C)C)O1
InChIInChI=1S/C26H43NO5Si2/c1-23(2,3)33(9,10)31-20-15-19(13-14-21(28)22-17-29-25(7,8)30-22)26(16-20,18-27)32-34(11,12)24(4,5)6/h15,20,22H,16-17H2,1-12H3/t20-,22-,26+/m1/s1/i14+1
InChIKeyRGRNYVPYODECKJ-AGRURLTISA-N
XLogP5.72
TPSA77.78 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500506.80
LogP ≤ 55.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_2', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

(1R,4S)-1,4-bis[[tert-butyl(dimethyl)silyl]oxy]-2-[(3R)-3-[tert-butyl(dimethyl)silyl]oxy-3-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl](213C)hexa-1,5-diynyl]cyclopent-2-ene-1-carbonitrile
CID 11399629

Frequently Asked Questions

What is the IUPAC name of (1R,4S)-1,4-bis[[tert-butyl(dimethyl)silyl]oxy]-2-[3-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-3-oxo(213C)prop-1-ynyl]cyclopent-2-ene-1-carbonitrile?
The IUPAC name of (1R,4S)-1,4-bis[[tert-butyl(dimethyl)silyl]oxy]-2-[3-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-3-oxo(213C)prop-1-ynyl]cyclopent-2-ene-1-carbonitrile (CID 11420791) is (1R,4S)-1,4-bis[[tert-butyl(dimethyl)silyl]oxy]-2-[3-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-3-oxo(213C)prop-1-ynyl]cyclopent-2-ene-1-carbonitrile.
What is the SMILES notation for (1R,4S)-1,4-bis[[tert-butyl(dimethyl)silyl]oxy]-2-[3-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-3-oxo(213C)prop-1-ynyl]cyclopent-2-ene-1-carbonitrile?
The canonical SMILES for (1R,4S)-1,4-bis[[tert-butyl(dimethyl)silyl]oxy]-2-[3-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-3-oxo(213C)prop-1-ynyl]cyclopent-2-ene-1-carbonitrile is CC1(C)OC[C@H](C(=O)[13C]#CC2=C[C@@H](O[Si](C)(C)C(C)(C)C)C[C@@]2(C#N)O[Si](C)(C)C(C)(C)C)O1.
What is the InChIKey of (1R,4S)-1,4-bis[[tert-butyl(dimethyl)silyl]oxy]-2-[3-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-3-oxo(213C)prop-1-ynyl]cyclopent-2-ene-1-carbonitrile?
The InChIKey is RGRNYVPYODECKJ-AGRURLTISA-N. The full InChI is InChI=1S/C26H43NO5Si2/c1-23(2,3)33(9,10)31-20-15-19(13-14-21(28)22-17-29-25(7,8)30-22)26(16-20,18-27)32-34(11,12)24(4,5)6/h15,20,22H,16-17H2,1-12H3/t20-,22-,26+/m1/s1/i14+1.
What are the key properties of (1R,4S)-1,4-bis[[tert-butyl(dimethyl)silyl]oxy]-2-[3-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-3-oxo(213C)prop-1-ynyl]cyclopent-2-ene-1-carbonitrile?
(1R,4S)-1,4-bis[[tert-butyl(dimethyl)silyl]oxy]-2-[3-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-3-oxo(213C)prop-1-ynyl]cyclopent-2-ene-1-carbonitrile has a molecular weight of 506.80 g/mol, XLogP of 5.72, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,4S)-1,4-bis[[tert-butyl(dimethyl)silyl]oxy]-2-[3-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-3-oxo(213C)prop-1-ynyl]cyclopent-2-ene-1-carbonitrile is sourced from PubChem (CID 11420791), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).