tert-butyl (2S,3S)-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 102436078

IUPACtert-butyl (2S,3S)-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-XSYGEPLQSA-N
MW458.59 g/mol
LogP3.54
Rot. Bonds10

About tert-butyl (2S,3S)-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 (2S,3S)-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 102436078) has the molecular formula C24H42O8 and a molecular weight of 458.59 g/mol. Its IUPAC name is tert-butyl (2S,3S)-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 (2S,3S)-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 CID102436078
Molecular FormulaC24H42O8
Molecular Weight458.59 g/mol
Exact Mass458.29
IUPAC Nametert-butyl (2S,3S)-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-XSYGEPLQSA-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 (2S,3S)-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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Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S,3S)-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 (2S,3S)-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 102436078) is tert-butyl (2S,3S)-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 (2S,3S)-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 (2S,3S)-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 (2S,3S)-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-XSYGEPLQSA-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 (2S,3S)-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 (2S,3S)-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 (2S,3S)-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 102436078), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).