(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

C35H62O6Si3 — CID 11239262

IUPAC(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
SMILESC#CC[C@@]1(O[Si](CC)(CC)CC)C[C@H](O[Si](CC)(CC)CC)C=C1C#C[C@](C=O)(O[Si](CC)(CC)CC)[C@@H]1COC(C)(C)O1
InChIInChI=1S/C35H62O6Si3/c1-13-24-34(40-43(17-5,18-6)19-7)27-31(39-42(14-2,15-3)16-4)26-30(34)23-25-35(29-36,32-28-37-33(11,12)38-32)41-44(20-8,21-9)22-10/h1,26,29,31-32H,14-22,24,27-28H2,2-12H3/t31-,32+,34-,35-/m1/s1
InChIKeyGRTYLRAUPPRMRH-WJKMXKTFSA-N
MW663.13 g/mol
LogP8.61
Rot. Bonds18

About (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

(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 (PubChem CID 11239262) has the molecular formula C35H62O6Si3 and a molecular weight of 663.13 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID11239262
Molecular FormulaC35H62O6Si3
Molecular Weight663.13 g/mol
Exact Mass662.39
IUPAC Name(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
SMILESC#CC[C@@]1(O[Si](CC)(CC)CC)C[C@H](O[Si](CC)(CC)CC)C=C1C#C[C@](C=O)(O[Si](CC)(CC)CC)[C@@H]1COC(C)(C)O1
InChIInChI=1S/C35H62O6Si3/c1-13-24-34(40-43(17-5,18-6)19-7)27-31(39-42(14-2,15-3)16-4)26-30(34)23-25-35(29-36,32-28-37-33(11,12)38-32)41-44(20-8,21-9)22-10/h1,26,29,31-32H,14-22,24,27-28H2,2-12H3/t31-,32+,34-,35-/m1/s1
InChIKeyGRTYLRAUPPRMRH-WJKMXKTFSA-N
XLogP8.61
TPSA63.22 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds18
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500663.13
LogP ≤ 58.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', '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
(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
(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
(1S,4S)-4-[tert-butyl(dimethyl)silyl]oxy-2-[2-[(2S,3R)-2-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-3-ethynyloxiran-2-yl]ethynyl]cyclopent-2-ene-1-carbaldehyde
CID 11270015
(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 (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is C#CC[C@@]1(O[Si](CC)(CC)CC)C[C@H](O[Si](CC)(CC)CC)C=C1C#C[C@](C=O)(O[Si](CC)(CC)CC)[C@@H]1COC(C)(C)O1.
What is the InChIKey of (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?
The InChIKey is GRTYLRAUPPRMRH-WJKMXKTFSA-N. The full InChI is InChI=1S/C35H62O6Si3/c1-13-24-34(40-43(17-5,18-6)19-7)27-31(39-42(14-2,15-3)16-4)26-30(34)23-25-35(29-36,32-28-37-33(11,12)38-32)41-44(20-8,21-9)22-10/h1,26,29,31-32H,14-22,24,27-28H2,2-12H3/t31-,32+,34-,35-/m1/s1.
What are the key properties of (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?
(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 has a molecular weight of 663.13 g/mol, XLogP of 8.61, 18 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 11239262), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).