(2R)-4-[(3R,4S,5S)-4-[tert-butyl(dimethyl)silyl]oxy-3-(1-ethoxyethoxy)-5-prop-2-ynyl-5-triethylsilyloxycyclopenten-1-yl]-2-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-triethylsilyloxybut-3-ynal

C39H70O8Si3 — CID 10865545

IUPAC(2R)-4-[(3R,4S,5S)-4-[tert-butyl(dimethyl)silyl]oxy-3-(1-ethoxyethoxy)-5-prop-2-ynyl-5-triethylsilyloxycyclopenten-1-yl]-2-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-triethylsilyloxybut-3-ynal
SMILESC#CC[C@]1(O[Si](CC)(CC)CC)C(C#C[C@@](C=O)(O[Si](CC)(CC)CC)[C@H]2COC(C)(C)O2)=C[C@@H](OC(C)OCC)[C@@H]1O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C39H70O8Si3/c1-17-26-39(47-50(22-6,23-7)24-8)32(28-33(43-31(9)41-18-2)35(39)45-48(15,16)36(10,11)12)25-27-38(30-40,34-29-42-37(13,14)44-34)46-49(19-3,20-4)21-5/h1,28,30-31,33-35H,18-24,26,29H2,2-16H3/t31?,33-,34-,35+,38+,39+/m1/s1
InChIKeyIXDVEMHNNMWULG-HEVUGGBCSA-N
MW751.24 g/mol
LogP8.98
Rot. Bonds19

About (2R)-4-[(3R,4S,5S)-4-[tert-butyl(dimethyl)silyl]oxy-3-(1-ethoxyethoxy)-5-prop-2-ynyl-5-triethylsilyloxycyclopenten-1-yl]-2-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-triethylsilyloxybut-3-ynal

(2R)-4-[(3R,4S,5S)-4-[tert-butyl(dimethyl)silyl]oxy-3-(1-ethoxyethoxy)-5-prop-2-ynyl-5-triethylsilyloxycyclopenten-1-yl]-2-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-triethylsilyloxybut-3-ynal (PubChem CID 10865545) has the molecular formula C39H70O8Si3 and a molecular weight of 751.24 g/mol. Its IUPAC name is (2R)-4-[(3R,4S,5S)-4-[tert-butyl(dimethyl)silyl]oxy-3-(1-ethoxyethoxy)-5-prop-2-ynyl-5-triethylsilyloxycyclopenten-1-yl]-2-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-triethylsilyloxybut-3-ynal.

Molecular Properties

Compound Name(2R)-4-[(3R,4S,5S)-4-[tert-butyl(dimethyl)silyl]oxy-3-(1-ethoxyethoxy)-5-prop-2-ynyl-5-triethylsilyloxycyclopenten-1-yl]-2-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-triethylsilyloxybut-3-ynal
PubChem CID10865545
Molecular FormulaC39H70O8Si3
Molecular Weight751.24 g/mol
Exact Mass750.44
IUPAC Name(2R)-4-[(3R,4S,5S)-4-[tert-butyl(dimethyl)silyl]oxy-3-(1-ethoxyethoxy)-5-prop-2-ynyl-5-triethylsilyloxycyclopenten-1-yl]-2-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-triethylsilyloxybut-3-ynal
SMILESC#CC[C@]1(O[Si](CC)(CC)CC)C(C#C[C@@](C=O)(O[Si](CC)(CC)CC)[C@H]2COC(C)(C)O2)=C[C@@H](OC(C)OCC)[C@@H]1O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C39H70O8Si3/c1-17-26-39(47-50(22-6,23-7)24-8)32(28-33(43-31(9)41-18-2)35(39)45-48(15,16)36(10,11)12)25-27-38(30-40,34-29-42-37(13,14)44-34)46-49(19-3,20-4)21-5/h1,28,30-31,33-35H,18-24,26,29H2,2-16H3/t31?,33-,34-,35+,38+,39+/m1/s1
InChIKeyIXDVEMHNNMWULG-HEVUGGBCSA-N
XLogP8.98
TPSA81.68 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds19
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500751.24
LogP ≤ 58.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', '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]hexa-1,5-diynyl]cyclopent-2-ene-1-carbaldehyde
CID 10897650
(1R,2R)-1,2-bis[[tert-butyl(dimethyl)silyl]oxy]-2-[(3R)-3-[tert-butyl(dimethyl)silyl]oxy-3-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]hexa-1,5-diynyl]cyclopent-3-ene-1-carbaldehyde
CID 11136101
(2S)-2-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-4-[(3S,5R)-5-prop-2-ynyl-3,5-bis(triethylsilyloxy)cyclopenten-1-yl]-2-triethylsilyloxybut-3-ynal
CID 11239262
(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-carbaldehyde
CID 12967611
(1R,4S)-1,4-bis[[tert-butyl(dimethyl)silyl]oxy]-2-[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-carbaldehyde
CID 101216901
(1R,4S)-1,4-bis[[tert-butyl(dimethyl)silyl]oxy]-2-[3-[tert-butyl(dimethyl)silyl]oxy-3-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl](513C)hexa-1,5-diynyl]cyclopent-2-ene-1-carbaldehyde
CID 101216902

Frequently Asked Questions

What is the IUPAC name of (2R)-4-[(3R,4S,5S)-4-[tert-butyl(dimethyl)silyl]oxy-3-(1-ethoxyethoxy)-5-prop-2-ynyl-5-triethylsilyloxycyclopenten-1-yl]-2-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-triethylsilyloxybut-3-ynal?
The IUPAC name of (2R)-4-[(3R,4S,5S)-4-[tert-butyl(dimethyl)silyl]oxy-3-(1-ethoxyethoxy)-5-prop-2-ynyl-5-triethylsilyloxycyclopenten-1-yl]-2-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-triethylsilyloxybut-3-ynal (CID 10865545) is (2R)-4-[(3R,4S,5S)-4-[tert-butyl(dimethyl)silyl]oxy-3-(1-ethoxyethoxy)-5-prop-2-ynyl-5-triethylsilyloxycyclopenten-1-yl]-2-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-triethylsilyloxybut-3-ynal.
What is the SMILES notation for (2R)-4-[(3R,4S,5S)-4-[tert-butyl(dimethyl)silyl]oxy-3-(1-ethoxyethoxy)-5-prop-2-ynyl-5-triethylsilyloxycyclopenten-1-yl]-2-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-triethylsilyloxybut-3-ynal?
The canonical SMILES for (2R)-4-[(3R,4S,5S)-4-[tert-butyl(dimethyl)silyl]oxy-3-(1-ethoxyethoxy)-5-prop-2-ynyl-5-triethylsilyloxycyclopenten-1-yl]-2-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-triethylsilyloxybut-3-ynal is C#CC[C@]1(O[Si](CC)(CC)CC)C(C#C[C@@](C=O)(O[Si](CC)(CC)CC)[C@H]2COC(C)(C)O2)=C[C@@H](OC(C)OCC)[C@@H]1O[Si](C)(C)C(C)(C)C.
What is the InChIKey of (2R)-4-[(3R,4S,5S)-4-[tert-butyl(dimethyl)silyl]oxy-3-(1-ethoxyethoxy)-5-prop-2-ynyl-5-triethylsilyloxycyclopenten-1-yl]-2-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-triethylsilyloxybut-3-ynal?
The InChIKey is IXDVEMHNNMWULG-HEVUGGBCSA-N. The full InChI is InChI=1S/C39H70O8Si3/c1-17-26-39(47-50(22-6,23-7)24-8)32(28-33(43-31(9)41-18-2)35(39)45-48(15,16)36(10,11)12)25-27-38(30-40,34-29-42-37(13,14)44-34)46-49(19-3,20-4)21-5/h1,28,30-31,33-35H,18-24,26,29H2,2-16H3/t31?,33-,34-,35+,38+,39+/m1/s1.
What are the key properties of (2R)-4-[(3R,4S,5S)-4-[tert-butyl(dimethyl)silyl]oxy-3-(1-ethoxyethoxy)-5-prop-2-ynyl-5-triethylsilyloxycyclopenten-1-yl]-2-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-triethylsilyloxybut-3-ynal?
(2R)-4-[(3R,4S,5S)-4-[tert-butyl(dimethyl)silyl]oxy-3-(1-ethoxyethoxy)-5-prop-2-ynyl-5-triethylsilyloxycyclopenten-1-yl]-2-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-triethylsilyloxybut-3-ynal has a molecular weight of 751.24 g/mol, XLogP of 8.98, 19 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-4-[(3R,4S,5S)-4-[tert-butyl(dimethyl)silyl]oxy-3-(1-ethoxyethoxy)-5-prop-2-ynyl-5-triethylsilyloxycyclopenten-1-yl]-2-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-triethylsilyloxybut-3-ynal is sourced from PubChem (CID 10865545), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).