(4R,5S)-4,5-bis[[tert-butyl(dimethyl)silyl]oxy]-2-[(Z)-3-methyl-5-(oxan-2-yloxy)pent-3-en-1-ynyl]cyclopent-2-en-1-one

C28H48O5Si2 — CID 10875028

IUPAC(4R,5S)-4,5-bis[[tert-butyl(dimethyl)silyl]oxy]-2-[(Z)-3-methyl-5-(oxan-2-yloxy)pent-3-en-1-ynyl]cyclopent-2-en-1-one
SMILESC/C(C#CC1=C[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](O[Si](C)(C)C(C)(C)C)C1=O)=C/COC1CCCCO1
InChIInChI=1S/C28H48O5Si2/c1-21(17-19-31-24-14-12-13-18-30-24)15-16-22-20-23(32-34(8,9)27(2,3)4)26(25(22)29)33-35(10,11)28(5,6)7/h17,20,23-24,26H,12-14,18-19H2,1-11H3/b21-17-/t23-,24?,26+/m1/s1
InChIKeyRETDSJKQXPBFIM-GTJAYITBSA-N
MW520.86 g/mol
LogP6.77
Rot. Bonds7

About (4R,5S)-4,5-bis[[tert-butyl(dimethyl)silyl]oxy]-2-[(Z)-3-methyl-5-(oxan-2-yloxy)pent-3-en-1-ynyl]cyclopent-2-en-1-one

(4R,5S)-4,5-bis[[tert-butyl(dimethyl)silyl]oxy]-2-[(Z)-3-methyl-5-(oxan-2-yloxy)pent-3-en-1-ynyl]cyclopent-2-en-1-one (PubChem CID 10875028) has the molecular formula C28H48O5Si2 and a molecular weight of 520.86 g/mol. Its IUPAC name is (4R,5S)-4,5-bis[[tert-butyl(dimethyl)silyl]oxy]-2-[(Z)-3-methyl-5-(oxan-2-yloxy)pent-3-en-1-ynyl]cyclopent-2-en-1-one.

Molecular Properties

Compound Name(4R,5S)-4,5-bis[[tert-butyl(dimethyl)silyl]oxy]-2-[(Z)-3-methyl-5-(oxan-2-yloxy)pent-3-en-1-ynyl]cyclopent-2-en-1-one
PubChem CID10875028
Molecular FormulaC28H48O5Si2
Molecular Weight520.86 g/mol
Exact Mass520.30
IUPAC Name(4R,5S)-4,5-bis[[tert-butyl(dimethyl)silyl]oxy]-2-[(Z)-3-methyl-5-(oxan-2-yloxy)pent-3-en-1-ynyl]cyclopent-2-en-1-one
SMILESC/C(C#CC1=C[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](O[Si](C)(C)C(C)(C)C)C1=O)=C/COC1CCCCO1
InChIInChI=1S/C28H48O5Si2/c1-21(17-19-31-24-14-12-13-18-30-24)15-16-22-20-23(32-34(8,9)27(2,3)4)26(25(22)29)33-35(10,11)28(5,6)7/h17,20,23-24,26H,12-14,18-19H2,1-11H3/b21-17-/t23-,24?,26+/m1/s1
InChIKeyRETDSJKQXPBFIM-GTJAYITBSA-N
XLogP6.77
TPSA53.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500520.86
LogP ≤ 56.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

(Z,3S)-3-[tert-butyl(dimethyl)silyl]oxy-6-methyl-7-(oxan-2-yloxy)hept-5-en-2-one
CID 11792617
(3S)-3-[tert-butyl(dimethyl)silyl]oxy-6-methyl-7-(oxan-2-yloxy)hept-5-en-2-one
CID 91018166
(4R,5S)-5-[tert-butyl(dimethyl)silyl]oxy-2-[(Z)-3-methyl-5-(oxan-2-yloxy)pent-3-en-1-ynyl]-4-(oxan-2-yloxy)cyclopent-2-en-1-one
CID 139616254

Frequently Asked Questions

What is the IUPAC name of (4R,5S)-4,5-bis[[tert-butyl(dimethyl)silyl]oxy]-2-[(Z)-3-methyl-5-(oxan-2-yloxy)pent-3-en-1-ynyl]cyclopent-2-en-1-one?
The IUPAC name of (4R,5S)-4,5-bis[[tert-butyl(dimethyl)silyl]oxy]-2-[(Z)-3-methyl-5-(oxan-2-yloxy)pent-3-en-1-ynyl]cyclopent-2-en-1-one (CID 10875028) is (4R,5S)-4,5-bis[[tert-butyl(dimethyl)silyl]oxy]-2-[(Z)-3-methyl-5-(oxan-2-yloxy)pent-3-en-1-ynyl]cyclopent-2-en-1-one.
What is the SMILES notation for (4R,5S)-4,5-bis[[tert-butyl(dimethyl)silyl]oxy]-2-[(Z)-3-methyl-5-(oxan-2-yloxy)pent-3-en-1-ynyl]cyclopent-2-en-1-one?
The canonical SMILES for (4R,5S)-4,5-bis[[tert-butyl(dimethyl)silyl]oxy]-2-[(Z)-3-methyl-5-(oxan-2-yloxy)pent-3-en-1-ynyl]cyclopent-2-en-1-one is C/C(C#CC1=C[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](O[Si](C)(C)C(C)(C)C)C1=O)=C/COC1CCCCO1.
What is the InChIKey of (4R,5S)-4,5-bis[[tert-butyl(dimethyl)silyl]oxy]-2-[(Z)-3-methyl-5-(oxan-2-yloxy)pent-3-en-1-ynyl]cyclopent-2-en-1-one?
The InChIKey is RETDSJKQXPBFIM-GTJAYITBSA-N. The full InChI is InChI=1S/C28H48O5Si2/c1-21(17-19-31-24-14-12-13-18-30-24)15-16-22-20-23(32-34(8,9)27(2,3)4)26(25(22)29)33-35(10,11)28(5,6)7/h17,20,23-24,26H,12-14,18-19H2,1-11H3/b21-17-/t23-,24?,26+/m1/s1.
What are the key properties of (4R,5S)-4,5-bis[[tert-butyl(dimethyl)silyl]oxy]-2-[(Z)-3-methyl-5-(oxan-2-yloxy)pent-3-en-1-ynyl]cyclopent-2-en-1-one?
(4R,5S)-4,5-bis[[tert-butyl(dimethyl)silyl]oxy]-2-[(Z)-3-methyl-5-(oxan-2-yloxy)pent-3-en-1-ynyl]cyclopent-2-en-1-one has a molecular weight of 520.86 g/mol, XLogP of 6.77, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4R,5S)-4,5-bis[[tert-butyl(dimethyl)silyl]oxy]-2-[(Z)-3-methyl-5-(oxan-2-yloxy)pent-3-en-1-ynyl]cyclopent-2-en-1-one is sourced from PubChem (CID 10875028), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).