(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

C23H32O5Si — CID 11270015

IUPAC(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
SMILESC#C[C@H]1O[C@]1(C#CC1=C[C@@H](O[Si](C)(C)C(C)(C)C)C[C@@H]1C=O)[C@H]1COC(C)(C)O1
InChIInChI=1S/C23H32O5Si/c1-9-19-23(27-19,20-15-25-22(5,6)26-20)11-10-16-12-18(13-17(16)14-24)28-29(7,8)21(2,3)4/h1,12,14,17-20H,13,15H2,2-8H3/t17-,18-,19-,20-,23+/m1/s1
InChIKeySDJGSEKZJSLFOF-ZFVCPDAYSA-N
MW416.59 g/mol
LogP3.45
Rot. Bonds4

About (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

(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 (PubChem CID 11270015) has the molecular formula C23H32O5Si and a molecular weight of 416.59 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID11270015
Molecular FormulaC23H32O5Si
Molecular Weight416.59 g/mol
Exact Mass416.20
IUPAC Name(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
SMILESC#C[C@H]1O[C@]1(C#CC1=C[C@@H](O[Si](C)(C)C(C)(C)C)C[C@@H]1C=O)[C@H]1COC(C)(C)O1
InChIInChI=1S/C23H32O5Si/c1-9-19-23(27-19,20-15-25-22(5,6)26-20)11-10-16-12-18(13-17(16)14-24)28-29(7,8)21(2,3)4/h1,12,14,17-20H,13,15H2,2-8H3/t17-,18-,19-,20-,23+/m1/s1
InChIKeySDJGSEKZJSLFOF-ZFVCPDAYSA-N
XLogP3.45
TPSA57.29 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.59
LogP ≤ 53.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', '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
(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 (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is C#C[C@H]1O[C@]1(C#CC1=C[C@@H](O[Si](C)(C)C(C)(C)C)C[C@@H]1C=O)[C@H]1COC(C)(C)O1.
What is the InChIKey of (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?
The InChIKey is SDJGSEKZJSLFOF-ZFVCPDAYSA-N. The full InChI is InChI=1S/C23H32O5Si/c1-9-19-23(27-19,20-15-25-22(5,6)26-20)11-10-16-12-18(13-17(16)14-24)28-29(7,8)21(2,3)4/h1,12,14,17-20H,13,15H2,2-8H3/t17-,18-,19-,20-,23+/m1/s1.
What are the key properties of (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?
(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 has a molecular weight of 416.59 g/mol, XLogP of 3.45, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 11270015), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).