(2S,3R)-2,3-dihydroxy-5-methoxy-3-methoxycarbonyl-5-oxopentanoic acid

C8H12O8 — CID 101406945

IUPAC(2S,3R)-2,3-dihydroxy-5-methoxy-3-methoxycarbonyl-5-oxopentanoic acid
SMILESCOC(=O)C[C@](O)(C(=O)OC)[C@H](O)C(=O)O
InChIInChI=1S/C8H12O8/c1-15-4(9)3-8(14,7(13)16-2)5(10)6(11)12/h5,10,14H,3H2,1-2H3,(H,11,12)/t5-,8-/m1/s1
InChIKeyNVSXUKUGDBDMLX-SVGQVSJJSA-N
MW236.18 g/mol
LogP-2.10
Rot. Bonds5

About (2S,3R)-2,3-dihydroxy-5-methoxy-3-methoxycarbonyl-5-oxopentanoic acid

(2S,3R)-2,3-dihydroxy-5-methoxy-3-methoxycarbonyl-5-oxopentanoic acid (PubChem CID 101406945) has the molecular formula C8H12O8 and a molecular weight of 236.18 g/mol. Its IUPAC name is (2S,3R)-2,3-dihydroxy-5-methoxy-3-methoxycarbonyl-5-oxopentanoic acid.

Molecular Properties

Compound Name(2S,3R)-2,3-dihydroxy-5-methoxy-3-methoxycarbonyl-5-oxopentanoic acid
PubChem CID101406945
Molecular FormulaC8H12O8
Molecular Weight236.18 g/mol
Exact Mass236.05
IUPAC Name(2S,3R)-2,3-dihydroxy-5-methoxy-3-methoxycarbonyl-5-oxopentanoic acid
SMILESCOC(=O)C[C@](O)(C(=O)OC)[C@H](O)C(=O)O
InChIInChI=1S/C8H12O8/c1-15-4(9)3-8(14,7(13)16-2)5(10)6(11)12/h5,10,14H,3H2,1-2H3,(H,11,12)/t5-,8-/m1/s1
InChIKeyNVSXUKUGDBDMLX-SVGQVSJJSA-N
XLogP-2.10
TPSA130.36 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.18
LogP ≤ 5-2.10
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Related Compounds

dimethyl 2-hydroxy-2-propan-2-ylbutanedioate
CID 3016407
dimethyl (2S)-2-hydroxy-2-propan-2-ylbutanedioate
CID 71430128
trimethyl (2S,3R)-2-hydroxybutane-1,2,3-tricarboxylate
CID 12898019
trimethyl 2-hydroxy-5,5-dimethyl-4-oxohexane-1,2,3-tricarboxylate
CID 176655531
(2S)-2,3-dihydroxy-4-methoxy-3-methyl-4-oxobutanoic acid
CID 175112445
trimethyl 2-hydroxy-4-oxohenicosane-1,2,3-tricarboxylate
CID 141498969
dimethyl 2-acetyl-2-methylbutanedioate
CID 131852792
trimethyl 2-methylbutane-1,2,4-tricarboxylate
CID 121224403
2-hydroxy-2-(2-methoxy-2-oxoethyl)-3-tridecylbutanedioic acid
CID 171342773
1-O-ethyl 2-O,3-O-dimethyl 2-hydroxy-4-oxoheptane-1,2,3-tricarboxylate
CID 139984185
methyl 2-hydroxy-2-(1-hydroxyethyl)pentanoate
CID 123296265
2,3-dihydroxybutanedioic acid;methyl butanoate
CID 174661800

Frequently Asked Questions

What is the IUPAC name of (2S,3R)-2,3-dihydroxy-5-methoxy-3-methoxycarbonyl-5-oxopentanoic acid?
The IUPAC name of (2S,3R)-2,3-dihydroxy-5-methoxy-3-methoxycarbonyl-5-oxopentanoic acid (CID 101406945) is (2S,3R)-2,3-dihydroxy-5-methoxy-3-methoxycarbonyl-5-oxopentanoic acid.
What is the SMILES notation for (2S,3R)-2,3-dihydroxy-5-methoxy-3-methoxycarbonyl-5-oxopentanoic acid?
The canonical SMILES for (2S,3R)-2,3-dihydroxy-5-methoxy-3-methoxycarbonyl-5-oxopentanoic acid is COC(=O)C[C@](O)(C(=O)OC)[C@H](O)C(=O)O.
What is the InChIKey of (2S,3R)-2,3-dihydroxy-5-methoxy-3-methoxycarbonyl-5-oxopentanoic acid?
The InChIKey is NVSXUKUGDBDMLX-SVGQVSJJSA-N. The full InChI is InChI=1S/C8H12O8/c1-15-4(9)3-8(14,7(13)16-2)5(10)6(11)12/h5,10,14H,3H2,1-2H3,(H,11,12)/t5-,8-/m1/s1.
What are the key properties of (2S,3R)-2,3-dihydroxy-5-methoxy-3-methoxycarbonyl-5-oxopentanoic acid?
(2S,3R)-2,3-dihydroxy-5-methoxy-3-methoxycarbonyl-5-oxopentanoic acid has a molecular weight of 236.18 g/mol, XLogP of -2.10, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R)-2,3-dihydroxy-5-methoxy-3-methoxycarbonyl-5-oxopentanoic acid is sourced from PubChem (CID 101406945), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).