(4S,5R)-4,5-bis[[tert-butyl(dimethyl)silyl]oxy]-3-prop-2-enylcyclopent-2-en-1-one

C20H38O3Si2 — CID 102229156

IUPAC(4S,5R)-4,5-bis[[tert-butyl(dimethyl)silyl]oxy]-3-prop-2-enylcyclopent-2-en-1-one
SMILESC=CCC1=CC(=O)[C@H](O[Si](C)(C)C(C)(C)C)[C@H]1O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C20H38O3Si2/c1-12-13-15-14-16(21)18(23-25(10,11)20(5,6)7)17(15)22-24(8,9)19(2,3)4/h12,14,17-18H,1,13H2,2-11H3/t17-,18-/m0/s1
InChIKeyYKYSZOCBOUREBB-ROUUACIJSA-N
MW382.69 g/mol
LogP5.85
Rot. Bonds6

About (4S,5R)-4,5-bis[[tert-butyl(dimethyl)silyl]oxy]-3-prop-2-enylcyclopent-2-en-1-one

(4S,5R)-4,5-bis[[tert-butyl(dimethyl)silyl]oxy]-3-prop-2-enylcyclopent-2-en-1-one (PubChem CID 102229156) has the molecular formula C20H38O3Si2 and a molecular weight of 382.69 g/mol. Its IUPAC name is (4S,5R)-4,5-bis[[tert-butyl(dimethyl)silyl]oxy]-3-prop-2-enylcyclopent-2-en-1-one.

Molecular Properties

Compound Name(4S,5R)-4,5-bis[[tert-butyl(dimethyl)silyl]oxy]-3-prop-2-enylcyclopent-2-en-1-one
PubChem CID102229156
Molecular FormulaC20H38O3Si2
Molecular Weight382.69 g/mol
Exact Mass382.24
IUPAC Name(4S,5R)-4,5-bis[[tert-butyl(dimethyl)silyl]oxy]-3-prop-2-enylcyclopent-2-en-1-one
SMILESC=CCC1=CC(=O)[C@H](O[Si](C)(C)C(C)(C)C)[C@H]1O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C20H38O3Si2/c1-12-13-15-14-16(21)18(23-25(10,11)20(5,6)7)17(15)22-24(8,9)19(2,3)4/h12,14,17-18H,1,13H2,2-11H3/t17-,18-/m0/s1
InChIKeyYKYSZOCBOUREBB-ROUUACIJSA-N
XLogP5.85
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500382.69
LogP ≤ 55.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(4R,5S,6R)-4,5,6-tris[[tert-butyl(dimethyl)silyl]oxy]cyclohex-2-en-1-one
CID 11576727
(4R,5S)-4,5-bis[[tert-butyl(dimethyl)silyl]oxy]cyclohex-2-en-1-one
CID 15364500
(6R,11Z,13S)-2-methyl-6-triethylsilyloxy-13-tri(propan-2-yl)silyloxypentadeca-2,11-dien-8-one
CID 5471930
2-[(Z)-7,8-bis(trimethylsilyloxy)oct-2-enyl]-4-trimethylsilyloxycyclopent-2-en-1-one
CID 12770874
4-[Tert-butyl(dimethyl)silyl]oxy-3-[7-[tert-butyl(dimethyl)silyl]oxyheptyl]cyclopent-2-en-1-one
CID 13216819
(4S)-4-[tert-butyl(dimethyl)silyl]oxy-3-[7-[tert-butyl(dimethyl)silyl]oxyheptyl]cyclopent-2-en-1-one
CID 13216820
4,5-Bis[[tert-butyl(dimethyl)silyl]oxy]cyclopentene-1-carbaldehyde
CID 19000580
(RS)-4-tert-butyldimethylsilyloxy-3-methyl-2-(2-propenyl)cyclopent-2-ene-1-one
CID 19428659
4-[tert-butyl(dimethyl)silyl]oxy-2-[(Z)-2-trimethylsilylnon-2-enyl]cyclopent-2-en-1-one
CID 20700488
4-[tert-butyl(dimethyl)silyl]oxy-2-[(E)-non-2-enyl]cyclopent-2-en-1-one
CID 20700491
2-(6-Oxo-7-trimethylsilyloxyheptyl)-4-trimethylsilyloxycyclopent-2-en-1-one
CID 53776062
2-[7,8-Bis(trimethylsilyloxy)oct-2-enyl]-4-trimethylsilyloxycyclopent-2-en-1-one
CID 53942332

Frequently Asked Questions

What is the IUPAC name of (4S,5R)-4,5-bis[[tert-butyl(dimethyl)silyl]oxy]-3-prop-2-enylcyclopent-2-en-1-one?
The IUPAC name of (4S,5R)-4,5-bis[[tert-butyl(dimethyl)silyl]oxy]-3-prop-2-enylcyclopent-2-en-1-one (CID 102229156) is (4S,5R)-4,5-bis[[tert-butyl(dimethyl)silyl]oxy]-3-prop-2-enylcyclopent-2-en-1-one.
What is the SMILES notation for (4S,5R)-4,5-bis[[tert-butyl(dimethyl)silyl]oxy]-3-prop-2-enylcyclopent-2-en-1-one?
The canonical SMILES for (4S,5R)-4,5-bis[[tert-butyl(dimethyl)silyl]oxy]-3-prop-2-enylcyclopent-2-en-1-one is C=CCC1=CC(=O)[C@H](O[Si](C)(C)C(C)(C)C)[C@H]1O[Si](C)(C)C(C)(C)C.
What is the InChIKey of (4S,5R)-4,5-bis[[tert-butyl(dimethyl)silyl]oxy]-3-prop-2-enylcyclopent-2-en-1-one?
The InChIKey is YKYSZOCBOUREBB-ROUUACIJSA-N. The full InChI is InChI=1S/C20H38O3Si2/c1-12-13-15-14-16(21)18(23-25(10,11)20(5,6)7)17(15)22-24(8,9)19(2,3)4/h12,14,17-18H,1,13H2,2-11H3/t17-,18-/m0/s1.
What are the key properties of (4S,5R)-4,5-bis[[tert-butyl(dimethyl)silyl]oxy]-3-prop-2-enylcyclopent-2-en-1-one?
(4S,5R)-4,5-bis[[tert-butyl(dimethyl)silyl]oxy]-3-prop-2-enylcyclopent-2-en-1-one has a molecular weight of 382.69 g/mol, XLogP of 5.85, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4S,5R)-4,5-bis[[tert-butyl(dimethyl)silyl]oxy]-3-prop-2-enylcyclopent-2-en-1-one is sourced from PubChem (CID 102229156), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).