(2S)-2-[(2R,3R,4R,5S)-5-hexyl-3,4,5-trihydroxyoxolan-2-yl]-2-hydroxyacetic acid

C12H22O7 — CID 54261459

IUPAC(2S)-2-[(2R,3R,4R,5S)-5-hexyl-3,4,5-trihydroxyoxolan-2-yl]-2-hydroxyacetic acid
SMILESCCCCCC[C@]1(O)O[C@@H]([C@H](O)C(=O)O)[C@H](O)[C@H]1O
InChIInChI=1S/C12H22O7/c1-2-3-4-5-6-12(18)10(15)7(13)9(19-12)8(14)11(16)17/h7-10,13-15,18H,2-6H2,1H3,(H,16,17)/t7-,8-,9+,10+,12-/m0/s1
InChIKeyRDUNCMMTRROTND-YOQJGNTNSA-N
MW278.30 g/mol
LogP-0.79
Rot. Bonds7

About (2S)-2-[(2R,3R,4R,5S)-5-hexyl-3,4,5-trihydroxyoxolan-2-yl]-2-hydroxyacetic acid

(2S)-2-[(2R,3R,4R,5S)-5-hexyl-3,4,5-trihydroxyoxolan-2-yl]-2-hydroxyacetic acid (PubChem CID 54261459) has the molecular formula C12H22O7 and a molecular weight of 278.30 g/mol. Its IUPAC name is (2S)-2-[(2R,3R,4R,5S)-5-hexyl-3,4,5-trihydroxyoxolan-2-yl]-2-hydroxyacetic acid.

Molecular Properties

Compound Name(2S)-2-[(2R,3R,4R,5S)-5-hexyl-3,4,5-trihydroxyoxolan-2-yl]-2-hydroxyacetic acid
PubChem CID54261459
Molecular FormulaC12H22O7
Molecular Weight278.30 g/mol
Exact Mass278.14
IUPAC Name(2S)-2-[(2R,3R,4R,5S)-5-hexyl-3,4,5-trihydroxyoxolan-2-yl]-2-hydroxyacetic acid
SMILESCCCCCC[C@]1(O)O[C@@H]([C@H](O)C(=O)O)[C@H](O)[C@H]1O
InChIInChI=1S/C12H22O7/c1-2-3-4-5-6-12(18)10(15)7(13)9(19-12)8(14)11(16)17/h7-10,13-15,18H,2-6H2,1H3,(H,16,17)/t7-,8-,9+,10+,12-/m0/s1
InChIKeyRDUNCMMTRROTND-YOQJGNTNSA-N
XLogP-0.79
TPSA127.45 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.30
LogP ≤ 5-0.79
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

(2R,3R,4S,5S)-2-decyl-5-[(1R)-1,2-dihydroxyethyl]oxolane-2,3,4-triol
CID 57025902
(3R,4S,5S,6R)-6-(hydroxymethyl)-2-nonyloxane-2,3,4,5-tetrol
CID 141242190
2-heptyl-6-(hydroxymethyl)-5-sulfanyloxane-2,3,4-triol
CID 91406796
(2S,3R,4S,5S,6R)-2-butyl-6-(hydroxymethyl)oxane-2,3,4,5-tetrol
CID 152616665
(2S)-2-[(2S,3R,4R,5R)-5-dodecoxy-3,4-dihydroxyoxolan-2-yl]-2-hydroxyacetic acid
CID 10882980
(3S,4R,5S)-5-[(1S)-1,2-dihydroxyoct-2-enyl]oxolane-2,2,3,4-tetrol
CID 173254055
(2S)-2-[(2R,3R,4R,5S)-5-decoxy-3,4-dihydroxyoxolan-2-yl]-2-hydroxyacetic acid
CID 57306370
[(3S,4R,5S,6S)-3,4,5,6-tetrahydroxy-6-(hydroxymethyl)oxan-2-yl] nonanoate
CID 169102235
(2R,3R,4S,5R)-2-pentyloxane-2,3,4,5-tetrol
CID 70508111
(3R,4R,5R,6S)-6-bromo-6-(hydroxymethyl)-2-pentyloxane-2,3,4,5-tetrol
CID 175181956
(3S,4R,5S,6S)-6-bromo-6-(hydroxymethyl)-2-pentyloxane-2,3,4,5-tetrol
CID 175195596
[(2R,3S,4S,5R)-5-(decanoyloxymethyl)-3,4,5-trihydroxyoxolan-2-yl]methyl decanoate
CID 101270280

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(2R,3R,4R,5S)-5-hexyl-3,4,5-trihydroxyoxolan-2-yl]-2-hydroxyacetic acid?
The IUPAC name of (2S)-2-[(2R,3R,4R,5S)-5-hexyl-3,4,5-trihydroxyoxolan-2-yl]-2-hydroxyacetic acid (CID 54261459) is (2S)-2-[(2R,3R,4R,5S)-5-hexyl-3,4,5-trihydroxyoxolan-2-yl]-2-hydroxyacetic acid.
What is the SMILES notation for (2S)-2-[(2R,3R,4R,5S)-5-hexyl-3,4,5-trihydroxyoxolan-2-yl]-2-hydroxyacetic acid?
The canonical SMILES for (2S)-2-[(2R,3R,4R,5S)-5-hexyl-3,4,5-trihydroxyoxolan-2-yl]-2-hydroxyacetic acid is CCCCCC[C@]1(O)O[C@@H]([C@H](O)C(=O)O)[C@H](O)[C@H]1O.
What is the InChIKey of (2S)-2-[(2R,3R,4R,5S)-5-hexyl-3,4,5-trihydroxyoxolan-2-yl]-2-hydroxyacetic acid?
The InChIKey is RDUNCMMTRROTND-YOQJGNTNSA-N. The full InChI is InChI=1S/C12H22O7/c1-2-3-4-5-6-12(18)10(15)7(13)9(19-12)8(14)11(16)17/h7-10,13-15,18H,2-6H2,1H3,(H,16,17)/t7-,8-,9+,10+,12-/m0/s1.
What are the key properties of (2S)-2-[(2R,3R,4R,5S)-5-hexyl-3,4,5-trihydroxyoxolan-2-yl]-2-hydroxyacetic acid?
(2S)-2-[(2R,3R,4R,5S)-5-hexyl-3,4,5-trihydroxyoxolan-2-yl]-2-hydroxyacetic acid has a molecular weight of 278.30 g/mol, XLogP of -0.79, 7 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(2R,3R,4R,5S)-5-hexyl-3,4,5-trihydroxyoxolan-2-yl]-2-hydroxyacetic acid is sourced from PubChem (CID 54261459), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).