(2R,3S,4R)-3-hydroxy-4-[(1S)-1-hydroxydodecyl]-5-oxooxolane-2,3-dicarboxylic acid

C18H30O8 — CID 156580435

IUPAC(2R,3S,4R)-3-hydroxy-4-[(1S)-1-hydroxydodecyl]-5-oxooxolane-2,3-dicarboxylic acid
SMILESCCCCCCCCCCC[C@H](O)[C@H]1C(=O)O[C@@H](C(=O)O)[C@]1(O)C(=O)O
InChIInChI=1S/C18H30O8/c1-2-3-4-5-6-7-8-9-10-11-12(19)13-16(22)26-14(15(20)21)18(13,25)17(23)24/h12-14,19,25H,2-11H2,1H3,(H,20,21)(H,23,24)/t12-,13-,14-,18-/m0/s1
InChIKeyCBKUHGBCDSGBHV-NUXNZHGMSA-N
MW374.43 g/mol
LogP1.71
Rot. Bonds13

About (2R,3S,4R)-3-hydroxy-4-[(1S)-1-hydroxydodecyl]-5-oxooxolane-2,3-dicarboxylic acid

(2R,3S,4R)-3-hydroxy-4-[(1S)-1-hydroxydodecyl]-5-oxooxolane-2,3-dicarboxylic acid (PubChem CID 156580435) has the molecular formula C18H30O8 and a molecular weight of 374.43 g/mol. Its IUPAC name is (2R,3S,4R)-3-hydroxy-4-[(1S)-1-hydroxydodecyl]-5-oxooxolane-2,3-dicarboxylic acid.

Molecular Properties

Compound Name(2R,3S,4R)-3-hydroxy-4-[(1S)-1-hydroxydodecyl]-5-oxooxolane-2,3-dicarboxylic acid
PubChem CID156580435
Molecular FormulaC18H30O8
Molecular Weight374.43 g/mol
Exact Mass374.19
IUPAC Name(2R,3S,4R)-3-hydroxy-4-[(1S)-1-hydroxydodecyl]-5-oxooxolane-2,3-dicarboxylic acid
SMILESCCCCCCCCCCC[C@H](O)[C@H]1C(=O)O[C@@H](C(=O)O)[C@]1(O)C(=O)O
InChIInChI=1S/C18H30O8/c1-2-3-4-5-6-7-8-9-10-11-12(19)13-16(22)26-14(15(20)21)18(13,25)17(23)24/h12-14,19,25H,2-11H2,1H3,(H,20,21)(H,23,24)/t12-,13-,14-,18-/m0/s1
InChIKeyCBKUHGBCDSGBHV-NUXNZHGMSA-N
XLogP1.71
TPSA141.36 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.43
LogP ≤ 51.71
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2R,3S,4R)-3-hydroxy-4-[(1S)-1-hydroxydodecyl]-5-oxooxolane-2,3-dicarboxylic acid?
The IUPAC name of (2R,3S,4R)-3-hydroxy-4-[(1S)-1-hydroxydodecyl]-5-oxooxolane-2,3-dicarboxylic acid (CID 156580435) is (2R,3S,4R)-3-hydroxy-4-[(1S)-1-hydroxydodecyl]-5-oxooxolane-2,3-dicarboxylic acid.
What is the SMILES notation for (2R,3S,4R)-3-hydroxy-4-[(1S)-1-hydroxydodecyl]-5-oxooxolane-2,3-dicarboxylic acid?
The canonical SMILES for (2R,3S,4R)-3-hydroxy-4-[(1S)-1-hydroxydodecyl]-5-oxooxolane-2,3-dicarboxylic acid is CCCCCCCCCCC[C@H](O)[C@H]1C(=O)O[C@@H](C(=O)O)[C@]1(O)C(=O)O.
What is the InChIKey of (2R,3S,4R)-3-hydroxy-4-[(1S)-1-hydroxydodecyl]-5-oxooxolane-2,3-dicarboxylic acid?
The InChIKey is CBKUHGBCDSGBHV-NUXNZHGMSA-N. The full InChI is InChI=1S/C18H30O8/c1-2-3-4-5-6-7-8-9-10-11-12(19)13-16(22)26-14(15(20)21)18(13,25)17(23)24/h12-14,19,25H,2-11H2,1H3,(H,20,21)(H,23,24)/t12-,13-,14-,18-/m0/s1.
What are the key properties of (2R,3S,4R)-3-hydroxy-4-[(1S)-1-hydroxydodecyl]-5-oxooxolane-2,3-dicarboxylic acid?
(2R,3S,4R)-3-hydroxy-4-[(1S)-1-hydroxydodecyl]-5-oxooxolane-2,3-dicarboxylic acid has a molecular weight of 374.43 g/mol, XLogP of 1.71, 13 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3S,4R)-3-hydroxy-4-[(1S)-1-hydroxydodecyl]-5-oxooxolane-2,3-dicarboxylic acid is sourced from PubChem (CID 156580435), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).