tert-butyl (2R,3R)-3-[(4S,6R)-2,2-diethyl-6-[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]methyl]-1,3-dioxan-4-yl]-2-hydroxypent-4-enoate

C24H42O8 — CID 72713818

IUPACtert-butyl (2R,3R)-3-[(4S,6R)-2,2-diethyl-6-[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]methyl]-1,3-dioxan-4-yl]-2-hydroxypent-4-enoate
SMILESC=C[C@@H]([C@@H]1C[C@H](COCC(=O)OC(C)(C)C)OC(CC)(CC)O1)[C@@H](O)C(=O)OC(C)(C)C
InChIInChI=1S/C24H42O8/c1-10-17(20(26)21(27)32-23(7,8)9)18-13-16(29-24(11-2,12-3)30-18)14-28-15-19(25)31-22(4,5)6/h10,16-18,20,26H,1,11-15H2,2-9H3/t16-,17+,18+,20-/m1/s1
InChIKeyFMLAPWVTNICQFC-DOADOZAASA-N
MW458.59 g/mol
LogP3.54
Rot. Bonds10

About tert-butyl (2R,3R)-3-[(4S,6R)-2,2-diethyl-6-[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]methyl]-1,3-dioxan-4-yl]-2-hydroxypent-4-enoate

tert-butyl (2R,3R)-3-[(4S,6R)-2,2-diethyl-6-[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]methyl]-1,3-dioxan-4-yl]-2-hydroxypent-4-enoate (PubChem CID 72713818) has the molecular formula C24H42O8 and a molecular weight of 458.59 g/mol. Its IUPAC name is tert-butyl (2R,3R)-3-[(4S,6R)-2,2-diethyl-6-[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]methyl]-1,3-dioxan-4-yl]-2-hydroxypent-4-enoate.

Molecular Properties

Compound Nametert-butyl (2R,3R)-3-[(4S,6R)-2,2-diethyl-6-[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]methyl]-1,3-dioxan-4-yl]-2-hydroxypent-4-enoate
PubChem CID72713818
Molecular FormulaC24H42O8
Molecular Weight458.59 g/mol
Exact Mass458.29
IUPAC Nametert-butyl (2R,3R)-3-[(4S,6R)-2,2-diethyl-6-[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]methyl]-1,3-dioxan-4-yl]-2-hydroxypent-4-enoate
SMILESC=C[C@@H]([C@@H]1C[C@H](COCC(=O)OC(C)(C)C)OC(CC)(CC)O1)[C@@H](O)C(=O)OC(C)(C)C
InChIInChI=1S/C24H42O8/c1-10-17(20(26)21(27)32-23(7,8)9)18-13-16(29-24(11-2,12-3)30-18)14-28-15-19(25)31-22(4,5)6/h10,16-18,20,26H,1,11-15H2,2-9H3/t16-,17+,18+,20-/m1/s1
InChIKeyFMLAPWVTNICQFC-DOADOZAASA-N
XLogP3.54
TPSA100.52 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.59
LogP ≤ 53.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze tert-butyl (2R,3R)-3-[(4S,6R)-2,2-diethyl-6-[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]methyl]-1,3-dioxan-4-yl]-2-hydroxypent-4-enoate with MolForge

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Related Compounds

alpha-D-Glucopyranoside, beta-D-fructofuranosyl, (Z)-9-octadecenoate
CID 6452701
alpha-D-Glucopyranoside, beta-D-fructofuranosyl, (Z,Z)-9,12-octadecadienoate
CID 6453341
tert-butyl [(3S,5R)-5-[(4R,5R)-5-hydroxy-6-oxo-1,3-dioxan-4-yl]-5-methoxy-4,4-dimethylpent-1-en-3-yl] carbonate
CID 102354986
[(2S,3R,4S,5S,6R)-2-[(2S,3S,4S,5R)-3,4-dihydroxy-2,5-bis(hydroxymethyl)oxolan-2-yl]-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] octadeca-9,12-dienoate
CID 155293301
tert-butyl (2S,3S)-3-[(4S)-1,3-dioxan-4-yl]-2-hydroxypent-4-enoate
CID 72714037
tert-butyl (2S,3S)-3-[(4S)-2,2-diethyl-1,3-dioxan-4-yl]-2-hydroxypent-4-enoate
CID 72714039
methyl (3S,4R,5R,6R)-2,4-diacetyloxy-5-methyl-3-prop-2-enyl-6-[(1S,2R)-1,2,3-triacetyloxypropyl]oxane-2-carboxylate
CID 68178398
methyl (3S,4R,5R,6R)-4-acetyloxy-2-hydroxy-5-methyl-3-prop-2-enyl-6-[(1S,2R)-1,2,3-triacetyloxypropyl]oxane-2-carboxylate
CID 68178399
6-(2,3-dihydroxypropyl)-4-hydroxy-5-methyl-2-[(E)-3-methyl-5-(2,2,3-trimethylcyclopent-3-en-1-yl)pent-4-en-2-yl]oxyoxane-2-carboxylic acid
CID 69674619
2-[(2E)-hepta-2,6-dienoxy]-4-hydroxy-5-methyl-6-(1,2,3-trihydroxypropyl)oxane-2-carboxylic acid
CID 69674620
4-hydroxy-5-methyl-6-(1,2,3-trihydroxypropyl)-2-[(Z)-3,7,7-trimethyldec-8-en-2-yl]oxyoxane-2-carboxylic acid
CID 69674622
tert-butyl (2S,3S)-3-[(4S)-2,2-dimethyl-1,3-dioxan-4-yl]-2-hydroxypent-4-enoate
CID 72714038

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2R,3R)-3-[(4S,6R)-2,2-diethyl-6-[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]methyl]-1,3-dioxan-4-yl]-2-hydroxypent-4-enoate?
The IUPAC name of tert-butyl (2R,3R)-3-[(4S,6R)-2,2-diethyl-6-[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]methyl]-1,3-dioxan-4-yl]-2-hydroxypent-4-enoate (CID 72713818) is tert-butyl (2R,3R)-3-[(4S,6R)-2,2-diethyl-6-[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]methyl]-1,3-dioxan-4-yl]-2-hydroxypent-4-enoate.
What is the SMILES notation for tert-butyl (2R,3R)-3-[(4S,6R)-2,2-diethyl-6-[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]methyl]-1,3-dioxan-4-yl]-2-hydroxypent-4-enoate?
The canonical SMILES for tert-butyl (2R,3R)-3-[(4S,6R)-2,2-diethyl-6-[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]methyl]-1,3-dioxan-4-yl]-2-hydroxypent-4-enoate is C=C[C@@H]([C@@H]1C[C@H](COCC(=O)OC(C)(C)C)OC(CC)(CC)O1)[C@@H](O)C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl (2R,3R)-3-[(4S,6R)-2,2-diethyl-6-[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]methyl]-1,3-dioxan-4-yl]-2-hydroxypent-4-enoate?
The InChIKey is FMLAPWVTNICQFC-DOADOZAASA-N. The full InChI is InChI=1S/C24H42O8/c1-10-17(20(26)21(27)32-23(7,8)9)18-13-16(29-24(11-2,12-3)30-18)14-28-15-19(25)31-22(4,5)6/h10,16-18,20,26H,1,11-15H2,2-9H3/t16-,17+,18+,20-/m1/s1.
What are the key properties of tert-butyl (2R,3R)-3-[(4S,6R)-2,2-diethyl-6-[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]methyl]-1,3-dioxan-4-yl]-2-hydroxypent-4-enoate?
tert-butyl (2R,3R)-3-[(4S,6R)-2,2-diethyl-6-[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]methyl]-1,3-dioxan-4-yl]-2-hydroxypent-4-enoate has a molecular weight of 458.59 g/mol, XLogP of 3.54, 10 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2R,3R)-3-[(4S,6R)-2,2-diethyl-6-[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]methyl]-1,3-dioxan-4-yl]-2-hydroxypent-4-enoate is sourced from PubChem (CID 72713818), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).