(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

C37H63NO7Si3 — CID 10941577

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-(2-triethylsilylethynyl)oxiran-2-yl]ethynyl]-4-(methoxymethoxy)cyclopent-2-ene-1-carbonitrile
SMILESCC[Si](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)(CC)CC
InChIInChI=1S/C37H63NO7Si3/c1-17-48(18-2,19-3)23-21-30-36(43-30,31-25-41-35(10,11)42-31)22-20-28-24-29(40-27-39-12)32(44-46(13,14)33(4,5)6)37(28,26-38)45-47(15,16)34(7,8)9/h24,29-32H,17-19,25,27H2,1-16H3/t29-,30-,31-,32+,36+,37+/m1/s1
InChIKeyRNXJLQKAKAIGGD-UVWDTDQDSA-N
MW718.17 g/mol
LogP7.93
Rot. Bonds11

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-(2-triethylsilylethynyl)oxiran-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-(2-triethylsilylethynyl)oxiran-2-yl]ethynyl]-4-(methoxymethoxy)cyclopent-2-ene-1-carbonitrile (PubChem CID 10941577) has the molecular formula C37H63NO7Si3 and a molecular weight of 718.17 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-(2-triethylsilylethynyl)oxiran-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-(2-triethylsilylethynyl)oxiran-2-yl]ethynyl]-4-(methoxymethoxy)cyclopent-2-ene-1-carbonitrile
PubChem CID10941577
Molecular FormulaC37H63NO7Si3
Molecular Weight718.17 g/mol
Exact Mass717.39
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-(2-triethylsilylethynyl)oxiran-2-yl]ethynyl]-4-(methoxymethoxy)cyclopent-2-ene-1-carbonitrile
SMILESCC[Si](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)(CC)CC
InChIInChI=1S/C37H63NO7Si3/c1-17-48(18-2,19-3)23-21-30-36(43-30,31-25-41-35(10,11)42-31)22-20-28-24-29(40-27-39-12)32(44-46(13,14)33(4,5)6)37(28,26-38)45-47(15,16)34(7,8)9/h24,29-32H,17-19,25,27H2,1-16H3/t29-,30-,31-,32+,36+,37+/m1/s1
InChIKeyRNXJLQKAKAIGGD-UVWDTDQDSA-N
XLogP7.93
TPSA91.70 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500718.17
LogP ≤ 57.93
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-(2-triethylsilylethynyl)oxiran-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-ethynyloxiran-2-yl]ethynyl]-4-(methoxymethoxy)cyclopent-2-ene-1-carbonitrile
CID 12967617
(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-(2-triethylsilylethynyl)oxiran-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-(2-triethylsilylethynyl)oxiran-2-yl]ethynyl]-4-(methoxymethoxy)cyclopent-2-ene-1-carbonitrile (CID 10941577) 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-(2-triethylsilylethynyl)oxiran-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-(2-triethylsilylethynyl)oxiran-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-(2-triethylsilylethynyl)oxiran-2-yl]ethynyl]-4-(methoxymethoxy)cyclopent-2-ene-1-carbonitrile is CC[Si](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)(CC)CC.
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-(2-triethylsilylethynyl)oxiran-2-yl]ethynyl]-4-(methoxymethoxy)cyclopent-2-ene-1-carbonitrile?
The InChIKey is RNXJLQKAKAIGGD-UVWDTDQDSA-N. The full InChI is InChI=1S/C37H63NO7Si3/c1-17-48(18-2,19-3)23-21-30-36(43-30,31-25-41-35(10,11)42-31)22-20-28-24-29(40-27-39-12)32(44-46(13,14)33(4,5)6)37(28,26-38)45-47(15,16)34(7,8)9/h24,29-32H,17-19,25,27H2,1-16H3/t29-,30-,31-,32+,36+,37+/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-(2-triethylsilylethynyl)oxiran-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-(2-triethylsilylethynyl)oxiran-2-yl]ethynyl]-4-(methoxymethoxy)cyclopent-2-ene-1-carbonitrile has a molecular weight of 718.17 g/mol, XLogP of 7.93, 11 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-(2-triethylsilylethynyl)oxiran-2-yl]ethynyl]-4-(methoxymethoxy)cyclopent-2-ene-1-carbonitrile is sourced from PubChem (CID 10941577), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).