(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

C31H49NO7Si2 — CID 12967617

IUPAC(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
SMILESC#C[C@H]1O[C@]1(C#CC1=C[C@@H](OCOC)[C@H](O[Si](C)(C)C(C)(C)C)[C@@]1(C#N)O[Si](C)(C)C(C)(C)C)[C@H]1COC(C)(C)O1
InChIInChI=1S/C31H49NO7Si2/c1-15-24-30(37-24,25-19-35-29(8,9)36-25)17-16-22-18-23(34-21-33-10)26(38-40(11,12)27(2,3)4)31(22,20-32)39-41(13,14)28(5,6)7/h1,18,23-26H,19,21H2,2-14H3/t23-,24-,25-,26+,30+,31+/m1/s1
InChIKeyXWUNQDHYJKIYRE-AHTVNNOQSA-N
MW603.91 g/mol
LogP5.52
Rot. Bonds8

About (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

(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 (PubChem CID 12967617) has the molecular formula C31H49NO7Si2 and a molecular weight of 603.91 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID12967617
Molecular FormulaC31H49NO7Si2
Molecular Weight603.91 g/mol
Exact Mass603.30
IUPAC Name(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
SMILESC#C[C@H]1O[C@]1(C#CC1=C[C@@H](OCOC)[C@H](O[Si](C)(C)C(C)(C)C)[C@@]1(C#N)O[Si](C)(C)C(C)(C)C)[C@H]1COC(C)(C)O1
InChIInChI=1S/C31H49NO7Si2/c1-15-24-30(37-24,25-19-35-29(8,9)36-25)17-16-22-18-23(34-21-33-10)26(38-40(11,12)27(2,3)4)31(22,20-32)39-41(13,14)28(5,6)7/h1,18,23-26H,19,21H2,2-14H3/t23-,24-,25-,26+,30+,31+/m1/s1
InChIKeyXWUNQDHYJKIYRE-AHTVNNOQSA-N
XLogP5.52
TPSA91.70 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500603.91
LogP ≤ 55.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze (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 with MolForge

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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-(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-[(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
(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,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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is C#C[C@H]1O[C@]1(C#CC1=C[C@@H](OCOC)[C@H](O[Si](C)(C)C(C)(C)C)[C@@]1(C#N)O[Si](C)(C)C(C)(C)C)[C@H]1COC(C)(C)O1.
What is the InChIKey of (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?
The InChIKey is XWUNQDHYJKIYRE-AHTVNNOQSA-N. The full InChI is InChI=1S/C31H49NO7Si2/c1-15-24-30(37-24,25-19-35-29(8,9)36-25)17-16-22-18-23(34-21-33-10)26(38-40(11,12)27(2,3)4)31(22,20-32)39-41(13,14)28(5,6)7/h1,18,23-26H,19,21H2,2-14H3/t23-,24-,25-,26+,30+,31+/m1/s1.
What are the key properties of (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?
(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 has a molecular weight of 603.91 g/mol, XLogP of 5.52, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 12967617), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).