ditert-butyl (2S,3R)-2-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-5-oxooxolane-2,3-dicarboxylate

C20H32O8 — CID 23583595

IUPACditert-butyl (2S,3R)-2-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-5-oxooxolane-2,3-dicarboxylate
SMILESCC(C)(C)OC(=O)C[C@]1(C(=O)OC(C)(C)C)OC(=O)C[C@H]1C(=O)OC(C)(C)C
InChIInChI=1S/C20H32O8/c1-17(2,3)25-14(22)11-20(16(24)28-19(7,8)9)12(10-13(21)26-20)15(23)27-18(4,5)6/h12H,10-11H2,1-9H3/t12-,20-/m0/s1
InChIKeyMBRMGJZHUDYUNE-YUNKPMOVSA-N
MW400.47 g/mol
LogP2.70
Rot. Bonds4

About ditert-butyl (2S,3R)-2-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-5-oxooxolane-2,3-dicarboxylate

ditert-butyl (2S,3R)-2-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-5-oxooxolane-2,3-dicarboxylate (PubChem CID 23583595) has the molecular formula C20H32O8 and a molecular weight of 400.47 g/mol. Its IUPAC name is ditert-butyl (2S,3R)-2-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-5-oxooxolane-2,3-dicarboxylate.

Molecular Properties

Compound Nameditert-butyl (2S,3R)-2-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-5-oxooxolane-2,3-dicarboxylate
PubChem CID23583595
Molecular FormulaC20H32O8
Molecular Weight400.47 g/mol
Exact Mass400.21
IUPAC Nameditert-butyl (2S,3R)-2-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-5-oxooxolane-2,3-dicarboxylate
SMILESCC(C)(C)OC(=O)C[C@]1(C(=O)OC(C)(C)C)OC(=O)C[C@H]1C(=O)OC(C)(C)C
InChIInChI=1S/C20H32O8/c1-17(2,3)25-14(22)11-20(16(24)28-19(7,8)9)12(10-13(21)26-20)15(23)27-18(4,5)6/h12H,10-11H2,1-9H3/t12-,20-/m0/s1
InChIKeyMBRMGJZHUDYUNE-YUNKPMOVSA-N
XLogP2.70
TPSA105.20 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.47
LogP ≤ 52.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

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Related Compounds

ditert-butyl (2R,3R,5S)-2-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-8-nonyl-9-oxo-1,6-dioxaspiro[4.4]non-7-ene-2,3-dicarboxylate
CID 23583839
ditert-butyl 1-chlorocyclopropane-1,2-dicarboxylate
CID 23158970
2-[5-hydroxy-4-[(2-methylpropan-2-yl)oxycarbonyl]-6-oxo-1,3-dioxan-4-yl]acetic acid
CID 159985791
tetratert-butyl (3S,6S)-3,6-dimethyl-2,5-dioxo-1,3a,4,6a-tetrahydropentalene-1,3,4,6-tetracarboxylate
CID 21141675
tert-butyl 3-(2,2-dimethylpropyl)-3-methyloxirane-2-carboxylate
CID 174406188
tert-butyl 2-(2-oxo-3,3a,4,5,6,7-hexahydro-1,3-benzoxazol-7a-yl)acetate
CID 24761730
tert-butyl (1R)-2,2-dichlorocyclopropane-1-carboxylate
CID 7003899
tert-butyl 2-[(4R)-2,2-dimethyl-5-oxo-1,3-dioxolan-4-yl]acetate
CID 122670979
tert-butyl 2-acetyl-2-methylcyclopropane-1-carboxylate
CID 59593712
tert-butyl 2-[(3R)-5,5-dimethyl-2-oxopyrrolidin-3-yl]acetate
CID 163782535
tert-butyl 2-[(1R,4S,5R)-5-acetyl-3,7-dioxo-2-oxabicyclo[2.2.2]octan-1-yl]acetate
CID 45278254
tert-butyl 2-(3-ethylazetidin-3-yl)acetate
CID 118030861

Frequently Asked Questions

What is the IUPAC name of ditert-butyl (2S,3R)-2-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-5-oxooxolane-2,3-dicarboxylate?
The IUPAC name of ditert-butyl (2S,3R)-2-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-5-oxooxolane-2,3-dicarboxylate (CID 23583595) is ditert-butyl (2S,3R)-2-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-5-oxooxolane-2,3-dicarboxylate.
What is the SMILES notation for ditert-butyl (2S,3R)-2-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-5-oxooxolane-2,3-dicarboxylate?
The canonical SMILES for ditert-butyl (2S,3R)-2-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-5-oxooxolane-2,3-dicarboxylate is CC(C)(C)OC(=O)C[C@]1(C(=O)OC(C)(C)C)OC(=O)C[C@H]1C(=O)OC(C)(C)C.
What is the InChIKey of ditert-butyl (2S,3R)-2-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-5-oxooxolane-2,3-dicarboxylate?
The InChIKey is MBRMGJZHUDYUNE-YUNKPMOVSA-N. The full InChI is InChI=1S/C20H32O8/c1-17(2,3)25-14(22)11-20(16(24)28-19(7,8)9)12(10-13(21)26-20)15(23)27-18(4,5)6/h12H,10-11H2,1-9H3/t12-,20-/m0/s1.
What are the key properties of ditert-butyl (2S,3R)-2-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-5-oxooxolane-2,3-dicarboxylate?
ditert-butyl (2S,3R)-2-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-5-oxooxolane-2,3-dicarboxylate has a molecular weight of 400.47 g/mol, XLogP of 2.70, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ditert-butyl (2S,3R)-2-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-5-oxooxolane-2,3-dicarboxylate is sourced from PubChem (CID 23583595), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).