prop-2-enyl (5S)-2-[2-(2,2-dimethyl-6-oxo-1,3-dioxin-4-yl)acetyl]-3-oxo-5-tri(propan-2-yl)silyloxyhexanoate

C26H42O8Si — CID 56649932

IUPACprop-2-enyl (5S)-2-[2-(2,2-dimethyl-6-oxo-1,3-dioxin-4-yl)acetyl]-3-oxo-5-tri(propan-2-yl)silyloxyhexanoate
SMILESC=CCOC(=O)C(C(=O)CC1=CC(=O)OC(C)(C)O1)C(=O)C[C@H](C)O[Si](C(C)C)(C(C)C)C(C)C
InChIInChI=1S/C26H42O8Si/c1-11-12-31-25(30)24(22(28)14-20-15-23(29)33-26(9,10)32-20)21(27)13-19(8)34-35(16(2)3,17(4)5)18(6)7/h11,15-19,24H,1,12-14H2,2-10H3/t19-,24?/m0/s1
InChIKeyLBBNETSWMDSHJI-XGLRFROISA-N
MW510.70 g/mol
LogP5.02
Rot. Bonds14

About prop-2-enyl (5S)-2-[2-(2,2-dimethyl-6-oxo-1,3-dioxin-4-yl)acetyl]-3-oxo-5-tri(propan-2-yl)silyloxyhexanoate

prop-2-enyl (5S)-2-[2-(2,2-dimethyl-6-oxo-1,3-dioxin-4-yl)acetyl]-3-oxo-5-tri(propan-2-yl)silyloxyhexanoate (PubChem CID 56649932) has the molecular formula C26H42O8Si and a molecular weight of 510.70 g/mol. Its IUPAC name is prop-2-enyl (5S)-2-[2-(2,2-dimethyl-6-oxo-1,3-dioxin-4-yl)acetyl]-3-oxo-5-tri(propan-2-yl)silyloxyhexanoate.

Molecular Properties

Compound Nameprop-2-enyl (5S)-2-[2-(2,2-dimethyl-6-oxo-1,3-dioxin-4-yl)acetyl]-3-oxo-5-tri(propan-2-yl)silyloxyhexanoate
PubChem CID56649932
Molecular FormulaC26H42O8Si
Molecular Weight510.70 g/mol
Exact Mass510.26
IUPAC Nameprop-2-enyl (5S)-2-[2-(2,2-dimethyl-6-oxo-1,3-dioxin-4-yl)acetyl]-3-oxo-5-tri(propan-2-yl)silyloxyhexanoate
SMILESC=CCOC(=O)C(C(=O)CC1=CC(=O)OC(C)(C)O1)C(=O)C[C@H](C)O[Si](C(C)C)(C(C)C)C(C)C
InChIInChI=1S/C26H42O8Si/c1-11-12-31-25(30)24(22(28)14-20-15-23(29)33-26(9,10)32-20)21(27)13-19(8)34-35(16(2)3,17(4)5)18(6)7/h11,15-19,24H,1,12-14H2,2-10H3/t19-,24?/m0/s1
InChIKeyLBBNETSWMDSHJI-XGLRFROISA-N
XLogP5.02
TPSA105.20 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds14
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500510.70
LogP ≤ 55.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze prop-2-enyl (5S)-2-[2-(2,2-dimethyl-6-oxo-1,3-dioxin-4-yl)acetyl]-3-oxo-5-tri(propan-2-yl)silyloxyhexanoate with MolForge

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Related Compounds

3-methylbut-2-enyl (5R)-2-[2-(2,2-dimethyl-6-oxo-1,3-dioxin-4-yl)acetyl]-3-oxo-5-tri(propan-2-yl)silyloxyhexanoate
CID 56649929
(6R)-1-(2,2-dimethyl-6-oxo-1,3-dioxin-4-yl)-3-(3-methylbut-2-enyl)-6-tri(propan-2-yl)silyloxyheptane-2,4-dione
CID 134839306
ethyl (4R,5S)-5-[tert-butyl(dimethyl)silyl]oxy-2-ethylidene-4-methyl-3-oxohept-6-enoate
CID 135010559
5-[(3S,5S)-3-[tert-butyl(dimethyl)silyl]oxy-2-methyl-5-prop-1-en-2-ylcyclohexene-1-carbonyl]-2,2,6-trimethyl-1,3-dioxin-4-one
CID 140847786
[(1R,6S)-3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl] 2-[2-(2,2-dimethyl-6-oxo-1,3-dioxin-4-yl)acetyl]-3-oxohexanoate
CID 146410128
5-[(5S)-3-[tert-butyl(dimethyl)silyl]oxy-2-methyl-5-prop-1-en-2-ylcyclohexene-1-carbonyl]-2,2,6-trimethyl-1,3-dioxin-4-one
CID 173739590
tert-butyl (4S,5R,8E,11E,13E,15S,16R,17R,18E)-20-methoxycarbonyloxy-4,8,12,16-tetramethyl-3-oxo-15,17-bis(triethylsilyloxy)-5-trimethylsilyloxyicosa-8,11,13,18-tetraenoate
CID 11343447
ethyl (2E,4R,5S)-5-[tert-butyl(dimethyl)silyl]oxy-2-ethylidene-4-methyl-3-oxohept-6-enoate
CID 12003280
(2R,3S,4S,5R)-3,5-bis[[tert-butyl(dimethyl)silyl]oxy]-6-(2,2-dimethyl-6-oxo-1,3-dioxin-4-yl)-2,4-dimethylhexanal
CID 16750623
(6R)-1-(2,2-dimethyl-6-oxo-1,3-dioxin-4-yl)-6-tri(propan-2-yl)silyloxyheptane-2,4-dione
CID 25034513
(6S)-1-(2,2-dimethyl-6-oxo-1,3-dioxin-4-yl)-6-tri(propan-2-yl)silyloxyheptane-2,4-dione
CID 44518040
(2R)-7-(2,2-dimethyl-6-oxo-1,3-dioxin-4-yl)-8,8-dimethyl-2-tri(propan-2-yl)silyloxydec-9-ene-4,6-dione
CID 56649931

Frequently Asked Questions

What is the IUPAC name of prop-2-enyl (5S)-2-[2-(2,2-dimethyl-6-oxo-1,3-dioxin-4-yl)acetyl]-3-oxo-5-tri(propan-2-yl)silyloxyhexanoate?
The IUPAC name of prop-2-enyl (5S)-2-[2-(2,2-dimethyl-6-oxo-1,3-dioxin-4-yl)acetyl]-3-oxo-5-tri(propan-2-yl)silyloxyhexanoate (CID 56649932) is prop-2-enyl (5S)-2-[2-(2,2-dimethyl-6-oxo-1,3-dioxin-4-yl)acetyl]-3-oxo-5-tri(propan-2-yl)silyloxyhexanoate.
What is the SMILES notation for prop-2-enyl (5S)-2-[2-(2,2-dimethyl-6-oxo-1,3-dioxin-4-yl)acetyl]-3-oxo-5-tri(propan-2-yl)silyloxyhexanoate?
The canonical SMILES for prop-2-enyl (5S)-2-[2-(2,2-dimethyl-6-oxo-1,3-dioxin-4-yl)acetyl]-3-oxo-5-tri(propan-2-yl)silyloxyhexanoate is C=CCOC(=O)C(C(=O)CC1=CC(=O)OC(C)(C)O1)C(=O)C[C@H](C)O[Si](C(C)C)(C(C)C)C(C)C.
What is the InChIKey of prop-2-enyl (5S)-2-[2-(2,2-dimethyl-6-oxo-1,3-dioxin-4-yl)acetyl]-3-oxo-5-tri(propan-2-yl)silyloxyhexanoate?
The InChIKey is LBBNETSWMDSHJI-XGLRFROISA-N. The full InChI is InChI=1S/C26H42O8Si/c1-11-12-31-25(30)24(22(28)14-20-15-23(29)33-26(9,10)32-20)21(27)13-19(8)34-35(16(2)3,17(4)5)18(6)7/h11,15-19,24H,1,12-14H2,2-10H3/t19-,24?/m0/s1.
What are the key properties of prop-2-enyl (5S)-2-[2-(2,2-dimethyl-6-oxo-1,3-dioxin-4-yl)acetyl]-3-oxo-5-tri(propan-2-yl)silyloxyhexanoate?
prop-2-enyl (5S)-2-[2-(2,2-dimethyl-6-oxo-1,3-dioxin-4-yl)acetyl]-3-oxo-5-tri(propan-2-yl)silyloxyhexanoate has a molecular weight of 510.70 g/mol, XLogP of 5.02, 14 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for prop-2-enyl (5S)-2-[2-(2,2-dimethyl-6-oxo-1,3-dioxin-4-yl)acetyl]-3-oxo-5-tri(propan-2-yl)silyloxyhexanoate is sourced from PubChem (CID 56649932), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).