(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

C31H50O8Si2 — CID 12967611

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-carbaldehyde
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=O)O[Si](C)(C)C(C)(C)C)[C@H]1COC(C)(C)O1
InChIInChI=1S/C31H50O8Si2/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/h1,18,20,23-26H,19,21H2,2-14H3/t23-,24-,25-,26+,30+,31-/m1/s1
InChIKeyAUXSUGIGHQYWJY-NATCZVFXSA-N
MW606.91 g/mol
LogP5.19
Rot. Bonds9

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-carbaldehyde

(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 (PubChem CID 12967611) has the molecular formula C31H50O8Si2 and a molecular weight of 606.91 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-carbaldehyde.

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-carbaldehyde
PubChem CID12967611
Molecular FormulaC31H50O8Si2
Molecular Weight606.91 g/mol
Exact Mass606.30
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-carbaldehyde
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=O)O[Si](C)(C)C(C)(C)C)[C@H]1COC(C)(C)O1
InChIInChI=1S/C31H50O8Si2/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/h1,18,20,23-26H,19,21H2,2-14H3/t23-,24-,25-,26+,30+,31-/m1/s1
InChIKeyAUXSUGIGHQYWJY-NATCZVFXSA-N
XLogP5.19
TPSA84.98 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500606.91
LogP ≤ 55.19
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': '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-carbaldehyde with MolForge

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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
(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
(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,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 (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?
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-carbaldehyde (CID 12967611) 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-carbaldehyde.
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-carbaldehyde?
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-carbaldehyde 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=O)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-carbaldehyde?
The InChIKey is AUXSUGIGHQYWJY-NATCZVFXSA-N. The full InChI is InChI=1S/C31H50O8Si2/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/h1,18,20,23-26H,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-carbaldehyde?
(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 has a molecular weight of 606.91 g/mol, XLogP of 5.19, 9 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-carbaldehyde is sourced from PubChem (CID 12967611), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).