(2R,3R,4S)-3,4-dihydroxy-2-[(1R,2R)-1,2,3-trihydroxypropyl]-3,4-dihydro-2H-pyran-6-carboxylic acid

C9H14O8 — CID 11021292

IUPAC(2R,3R,4S)-3,4-dihydroxy-2-[(1R,2R)-1,2,3-trihydroxypropyl]-3,4-dihydro-2H-pyran-6-carboxylic acid
SMILESO=C(O)C1=C[C@H](O)[C@@H](O)[C@H]([C@H](O)[C@H](O)CO)O1
InChIInChI=1S/C9H14O8/c10-2-4(12)7(14)8-6(13)3(11)1-5(17-8)9(15)16/h1,3-4,6-8,10-14H,2H2,(H,15,16)/t3-,4+,6+,7+,8+/m0/s1
InChIKeyIZHMZNLAOQHCDZ-LRGKAINGSA-N
MW250.20 g/mol
LogP-3.21
Rot. Bonds4

About (2R,3R,4S)-3,4-dihydroxy-2-[(1R,2R)-1,2,3-trihydroxypropyl]-3,4-dihydro-2H-pyran-6-carboxylic acid

(2R,3R,4S)-3,4-dihydroxy-2-[(1R,2R)-1,2,3-trihydroxypropyl]-3,4-dihydro-2H-pyran-6-carboxylic acid (PubChem CID 11021292) has the molecular formula C9H14O8 and a molecular weight of 250.20 g/mol. Its IUPAC name is (2R,3R,4S)-3,4-dihydroxy-2-[(1R,2R)-1,2,3-trihydroxypropyl]-3,4-dihydro-2H-pyran-6-carboxylic acid.

Molecular Properties

Compound Name(2R,3R,4S)-3,4-dihydroxy-2-[(1R,2R)-1,2,3-trihydroxypropyl]-3,4-dihydro-2H-pyran-6-carboxylic acid
PubChem CID11021292
Molecular FormulaC9H14O8
Molecular Weight250.20 g/mol
Exact Mass250.07
IUPAC Name(2R,3R,4S)-3,4-dihydroxy-2-[(1R,2R)-1,2,3-trihydroxypropyl]-3,4-dihydro-2H-pyran-6-carboxylic acid
SMILESO=C(O)C1=C[C@H](O)[C@@H](O)[C@H]([C@H](O)[C@H](O)CO)O1
InChIInChI=1S/C9H14O8/c10-2-4(12)7(14)8-6(13)3(11)1-5(17-8)9(15)16/h1,3-4,6-8,10-14H,2H2,(H,15,16)/t3-,4+,6+,7+,8+/m0/s1
InChIKeyIZHMZNLAOQHCDZ-LRGKAINGSA-N
XLogP-3.21
TPSA147.68 Ų
H-Bond Donors6
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500250.20
LogP ≤ 5-3.21
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of (2R,3R,4S)-3,4-dihydroxy-2-[(1R,2R)-1,2,3-trihydroxypropyl]-3,4-dihydro-2H-pyran-6-carboxylic acid?
The IUPAC name of (2R,3R,4S)-3,4-dihydroxy-2-[(1R,2R)-1,2,3-trihydroxypropyl]-3,4-dihydro-2H-pyran-6-carboxylic acid (CID 11021292) is (2R,3R,4S)-3,4-dihydroxy-2-[(1R,2R)-1,2,3-trihydroxypropyl]-3,4-dihydro-2H-pyran-6-carboxylic acid.
What is the SMILES notation for (2R,3R,4S)-3,4-dihydroxy-2-[(1R,2R)-1,2,3-trihydroxypropyl]-3,4-dihydro-2H-pyran-6-carboxylic acid?
The canonical SMILES for (2R,3R,4S)-3,4-dihydroxy-2-[(1R,2R)-1,2,3-trihydroxypropyl]-3,4-dihydro-2H-pyran-6-carboxylic acid is O=C(O)C1=C[C@H](O)[C@@H](O)[C@H]([C@H](O)[C@H](O)CO)O1.
What is the InChIKey of (2R,3R,4S)-3,4-dihydroxy-2-[(1R,2R)-1,2,3-trihydroxypropyl]-3,4-dihydro-2H-pyran-6-carboxylic acid?
The InChIKey is IZHMZNLAOQHCDZ-LRGKAINGSA-N. The full InChI is InChI=1S/C9H14O8/c10-2-4(12)7(14)8-6(13)3(11)1-5(17-8)9(15)16/h1,3-4,6-8,10-14H,2H2,(H,15,16)/t3-,4+,6+,7+,8+/m0/s1.
What are the key properties of (2R,3R,4S)-3,4-dihydroxy-2-[(1R,2R)-1,2,3-trihydroxypropyl]-3,4-dihydro-2H-pyran-6-carboxylic acid?
(2R,3R,4S)-3,4-dihydroxy-2-[(1R,2R)-1,2,3-trihydroxypropyl]-3,4-dihydro-2H-pyran-6-carboxylic acid has a molecular weight of 250.20 g/mol, XLogP of -3.21, 4 rotatable bonds, 6 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3R,4S)-3,4-dihydroxy-2-[(1R,2R)-1,2,3-trihydroxypropyl]-3,4-dihydro-2H-pyran-6-carboxylic acid is sourced from PubChem (CID 11021292), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).