(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

C35H61NO5Si3 — CID 11399629

IUPAC(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
SMILESC#CC[C@]([13C]#CC1=C[C@@H](O[Si](C)(C)C(C)(C)C)C[C@@]1(C#N)O[Si](C)(C)C(C)(C)C)(O[Si](C)(C)C(C)(C)C)[C@H]1COC(C)(C)O1
InChIInChI=1S/C35H61NO5Si3/c1-19-21-34(29-25-37-33(11,12)38-29,40-43(15,16)31(5,6)7)22-20-27-23-28(39-42(13,14)30(2,3)4)24-35(27,26-36)41-44(17,18)32(8,9)10/h1,23,28-29H,21,24-25H2,2-18H3/t28-,29-,34-,35+/m1/s1/i22+1
InChIKeyIOVDXDAEPBBJBF-DKMGNWCJSA-N
MW661.13 g/mol
LogP8.93
Rot. Bonds8

About (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

(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 (PubChem CID 11399629) has the molecular formula C35H61NO5Si3 and a molecular weight of 661.13 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID11399629
Molecular FormulaC35H61NO5Si3
Molecular Weight661.13 g/mol
Exact Mass660.39
IUPAC Name(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
SMILESC#CC[C@]([13C]#CC1=C[C@@H](O[Si](C)(C)C(C)(C)C)C[C@@]1(C#N)O[Si](C)(C)C(C)(C)C)(O[Si](C)(C)C(C)(C)C)[C@H]1COC(C)(C)O1
InChIInChI=1S/C35H61NO5Si3/c1-19-21-34(29-25-37-33(11,12)38-29,40-43(15,16)31(5,6)7)22-20-27-23-28(39-42(13,14)30(2,3)4)24-35(27,26-36)41-44(17,18)32(8,9)10/h1,23,28-29H,21,24-25H2,2-18H3/t28-,29-,34-,35+/m1/s1/i22+1
InChIKeyIOVDXDAEPBBJBF-DKMGNWCJSA-N
XLogP8.93
TPSA69.94 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500661.13
LogP ≤ 58.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

(1R,4R,5S)-1,5-bis[[tert-butyl(dimethyl)silyl]oxy]-2-[2-[(2S,3R)-2-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-3-ethynyloxiran-2-yl]ethynyl]-4-(methoxymethoxy)cyclopent-2-ene-1-carbonitrile
CID 12967617
(1R,4R,5S)-1,5-bis[[tert-butyl(dimethyl)silyl]oxy]-2-[2-[(2S,3R)-2-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-3-(2-triethylsilylethynyl)oxiran-2-yl]ethynyl]-4-(methoxymethoxy)cyclopent-2-ene-1-carbonitrile
CID 10941577
(1R,4S)-1,4-bis[[tert-butyl(dimethyl)silyl]oxy]-2-[(3S)-3-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-3,4-dihydroxy(213C)but-1-ynyl]cyclopent-2-ene-1-carbonitrile
CID 11168674
(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
(1R,4R,5S)-1,5-bis[[tert-butyl(dimethyl)silyl]oxy]-2-[2-[(2R,3R)-2-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-3-triethylsilyloxiran-2-yl]ethynyl]-4-(methoxymethoxy)cyclopent-2-ene-1-carbonitrile
CID 102247054

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is C#CC[C@]([13C]#CC1=C[C@@H](O[Si](C)(C)C(C)(C)C)C[C@@]1(C#N)O[Si](C)(C)C(C)(C)C)(O[Si](C)(C)C(C)(C)C)[C@H]1COC(C)(C)O1.
What is the InChIKey of (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?
The InChIKey is IOVDXDAEPBBJBF-DKMGNWCJSA-N. The full InChI is InChI=1S/C35H61NO5Si3/c1-19-21-34(29-25-37-33(11,12)38-29,40-43(15,16)31(5,6)7)22-20-27-23-28(39-42(13,14)30(2,3)4)24-35(27,26-36)41-44(17,18)32(8,9)10/h1,23,28-29H,21,24-25H2,2-18H3/t28-,29-,34-,35+/m1/s1/i22+1.
What are the key properties of (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?
(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 has a molecular weight of 661.13 g/mol, XLogP of 8.93, 8 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-[(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 is sourced from PubChem (CID 11399629), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).