(4R,5S)-5-(2-carboxylatoethyl)-2,2-dimethyloxane-4-carboxylate

C11H16O5-2 — CID 6954943

IUPAC(4R,5S)-5-(2-carboxylatoethyl)-2,2-dimethyloxane-4-carboxylate
SMILESCC1(C)C[C@@H](C(=O)[O-])[C@H](CCC(=O)[O-])CO1
InChIInChI=1S/C11H18O5/c1-11(2)5-8(10(14)15)7(6-16-11)3-4-9(12)13/h7-8H,3-6H2,1-2H3,(H,12,13)(H,14,15)/p-2/t7-,8-/m1/s1
InChIKeyFJFJDSUKLADSJK-HTQZYQBOSA-L
MW228.24 g/mol
LogP-1.30
Rot. Bonds4

About (4R,5S)-5-(2-carboxylatoethyl)-2,2-dimethyloxane-4-carboxylate

(4R,5S)-5-(2-carboxylatoethyl)-2,2-dimethyloxane-4-carboxylate (PubChem CID 6954943) has the molecular formula C11H16O5-2 and a molecular weight of 228.24 g/mol. Its IUPAC name is (4R,5S)-5-(2-carboxylatoethyl)-2,2-dimethyloxane-4-carboxylate.

Molecular Properties

Compound Name(4R,5S)-5-(2-carboxylatoethyl)-2,2-dimethyloxane-4-carboxylate
PubChem CID6954943
Molecular FormulaC11H16O5-2
Molecular Weight228.24 g/mol
Exact Mass228.10
IUPAC Name(4R,5S)-5-(2-carboxylatoethyl)-2,2-dimethyloxane-4-carboxylate
SMILESCC1(C)C[C@@H](C(=O)[O-])[C@H](CCC(=O)[O-])CO1
InChIInChI=1S/C11H18O5/c1-11(2)5-8(10(14)15)7(6-16-11)3-4-9(12)13/h7-8H,3-6H2,1-2H3,(H,12,13)(H,14,15)/p-2/t7-,8-/m1/s1
InChIKeyFJFJDSUKLADSJK-HTQZYQBOSA-L
XLogP-1.30
TPSA89.49 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.24
LogP ≤ 5-1.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

[(3S)-5,5-dimethyloxolan-3-yl]methanol
CID 10796767
butanoate;titanium(4+);acetate
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(3R)-3-azaniumyl-3-[(4S)-2,2-dimethyloxan-4-yl]propanoate
CID 7061000
4-ethyl-3,3-dimethyldioxolane acetate
CID 23147908
(5,5-dimethyloxolan-3-yl)methyl 2-methylprop-2-enoate
CID 163450308
(4R,5S)-2,2-dimethyl-5-(morpholin-4-ium-4-ylmethyl)oxan-4-ol
CID 1401343
2,2-dimethyl-4-(nitrosomethyl)oxolane
CID 163951788
zinc;butanoate;2-methanidyloxirane
CID 174880277
oxygen(2-);tris(ruthenium(3+));heptaacetate
CID 170850282
disodium;acetic acid;butanedioate
CID 173373024
4-[(1R)-2,2-dimethylcyclopropyl]butan-2-one
CID 134971339
sodium 3-cyclopentylpropanoate
CID 162201470

Frequently Asked Questions

What is the IUPAC name of (4R,5S)-5-(2-carboxylatoethyl)-2,2-dimethyloxane-4-carboxylate?
The IUPAC name of (4R,5S)-5-(2-carboxylatoethyl)-2,2-dimethyloxane-4-carboxylate (CID 6954943) is (4R,5S)-5-(2-carboxylatoethyl)-2,2-dimethyloxane-4-carboxylate.
What is the SMILES notation for (4R,5S)-5-(2-carboxylatoethyl)-2,2-dimethyloxane-4-carboxylate?
The canonical SMILES for (4R,5S)-5-(2-carboxylatoethyl)-2,2-dimethyloxane-4-carboxylate is CC1(C)C[C@@H](C(=O)[O-])[C@H](CCC(=O)[O-])CO1.
What is the InChIKey of (4R,5S)-5-(2-carboxylatoethyl)-2,2-dimethyloxane-4-carboxylate?
The InChIKey is FJFJDSUKLADSJK-HTQZYQBOSA-L. The full InChI is InChI=1S/C11H18O5/c1-11(2)5-8(10(14)15)7(6-16-11)3-4-9(12)13/h7-8H,3-6H2,1-2H3,(H,12,13)(H,14,15)/p-2/t7-,8-/m1/s1.
What are the key properties of (4R,5S)-5-(2-carboxylatoethyl)-2,2-dimethyloxane-4-carboxylate?
(4R,5S)-5-(2-carboxylatoethyl)-2,2-dimethyloxane-4-carboxylate has a molecular weight of 228.24 g/mol, XLogP of -1.30, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4R,5S)-5-(2-carboxylatoethyl)-2,2-dimethyloxane-4-carboxylate is sourced from PubChem (CID 6954943), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).