(2S)-2-[(2R,3R,4R,5S)-5-decoxy-3,4-dihydroxyoxolan-2-yl]-2-hydroxyacetic acid

C16H30O7 — CID 57306370

IUPAC(2S)-2-[(2R,3R,4R,5S)-5-decoxy-3,4-dihydroxyoxolan-2-yl]-2-hydroxyacetic acid
SMILESCCCCCCCCCCO[C@H]1O[C@@H]([C@H](O)C(=O)O)[C@H](O)[C@H]1O
InChIInChI=1S/C16H30O7/c1-2-3-4-5-6-7-8-9-10-22-16-12(18)11(17)14(23-16)13(19)15(20)21/h11-14,16-19H,2-10H2,1H3,(H,20,21)/t11-,12-,13+,14-,16+/m1/s1
InChIKeyAKVPHFLPILEDDE-SSZWKKLZSA-N
MW334.41 g/mol
LogP1.04
Rot. Bonds12

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

(2S)-2-[(2R,3R,4R,5S)-5-decoxy-3,4-dihydroxyoxolan-2-yl]-2-hydroxyacetic acid (PubChem CID 57306370) has the molecular formula C16H30O7 and a molecular weight of 334.41 g/mol. Its IUPAC name is (2S)-2-[(2R,3R,4R,5S)-5-decoxy-3,4-dihydroxyoxolan-2-yl]-2-hydroxyacetic acid.

Molecular Properties

Compound Name(2S)-2-[(2R,3R,4R,5S)-5-decoxy-3,4-dihydroxyoxolan-2-yl]-2-hydroxyacetic acid
PubChem CID57306370
Molecular FormulaC16H30O7
Molecular Weight334.41 g/mol
Exact Mass334.20
IUPAC Name(2S)-2-[(2R,3R,4R,5S)-5-decoxy-3,4-dihydroxyoxolan-2-yl]-2-hydroxyacetic acid
SMILESCCCCCCCCCCO[C@H]1O[C@@H]([C@H](O)C(=O)O)[C@H](O)[C@H]1O
InChIInChI=1S/C16H30O7/c1-2-3-4-5-6-7-8-9-10-22-16-12(18)11(17)14(23-16)13(19)15(20)21/h11-14,16-19H,2-10H2,1H3,(H,20,21)/t11-,12-,13+,14-,16+/m1/s1
InChIKeyAKVPHFLPILEDDE-SSZWKKLZSA-N
XLogP1.04
TPSA116.45 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.41
LogP ≤ 51.04
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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Related Compounds

(2S)-2-[(2S,3R,4R,5R)-5-dodecoxy-3,4-dihydroxyoxolan-2-yl]-2-hydroxyacetic acid
CID 10882980
(2R,3R,4R,5R)-2-[(1R)-1,2-dihydroxyethyl]-5-octoxyoxolane-3,4-diol
CID 66988484
(2R,3R,4R,5S)-2-[(1S)-1,2-dihydroxyethyl]-5-octoxyoxolane-3,4-diol
CID 66988485
(2R,3R,4S,5R)-2-[(1R)-1,2-dihydroxyethyl]-5-dodecoxyoxolane-3,4-diol
CID 11382473
(2R,3R,4R,5R)-2-[(1S)-2-fluoro-1-hydroxyethyl]-5-octoxyoxolane-3,4-diol
CID 11687942
sodium;(2R,3R,4R,5S)-2-[(1S)-1,2-dihydroxyethyl]-5-tetradecoxyoxolane-3,4-diol;hydride
CID 173338676
(2S)-2-[(2S,3R,4R,5R)-5-(12,12,13,13,14,14,15,15,16,16,17,17,18,18,19,19,19-heptadecafluorononadecoxy)-3,4-dihydroxyoxolan-2-yl]-2-hydroxyacetic acid
CID 18391343
(2S,3R,4R,5R)-2-[(1S)-1,2-dihydroxyethyl]-5-[(2S)-2-[(2S,3R,4R,5R)-3,4-dihydroxy-5-octoxyoxolan-2-yl]-2-hydroxyethoxy]oxolane-3,4-diol
CID 10004100
(2S,3S,4S,5R,6R)-3,4,5-trihydroxy-6-octadecoxyoxane-2-carboxylic acid
CID 71014042
(2S,3S,4S,5S,6S)-6-decoxy-3,4,5-trihydroxyoxane-2-carboxylic acid
CID 11175712
(2S,3R,4R,5R)-2-[(1R)-1,2-dihydroxyethyl]-5-[(1R)-1-[(2R,3R,4R,5R)-3,4-dihydroxy-5-octoxyoxolan-2-yl]-2-hydroxyethoxy]oxolane-3,4-diol
CID 102407270
(3S,4R,6R)-2-(hydroxymethyl)-6-octoxyoxane-3,4,5-triol
CID 24802436

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(2R,3R,4R,5S)-5-decoxy-3,4-dihydroxyoxolan-2-yl]-2-hydroxyacetic acid?
The IUPAC name of (2S)-2-[(2R,3R,4R,5S)-5-decoxy-3,4-dihydroxyoxolan-2-yl]-2-hydroxyacetic acid (CID 57306370) is (2S)-2-[(2R,3R,4R,5S)-5-decoxy-3,4-dihydroxyoxolan-2-yl]-2-hydroxyacetic acid.
What is the SMILES notation for (2S)-2-[(2R,3R,4R,5S)-5-decoxy-3,4-dihydroxyoxolan-2-yl]-2-hydroxyacetic acid?
The canonical SMILES for (2S)-2-[(2R,3R,4R,5S)-5-decoxy-3,4-dihydroxyoxolan-2-yl]-2-hydroxyacetic acid is CCCCCCCCCCO[C@H]1O[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-decoxy-3,4-dihydroxyoxolan-2-yl]-2-hydroxyacetic acid?
The InChIKey is AKVPHFLPILEDDE-SSZWKKLZSA-N. The full InChI is InChI=1S/C16H30O7/c1-2-3-4-5-6-7-8-9-10-22-16-12(18)11(17)14(23-16)13(19)15(20)21/h11-14,16-19H,2-10H2,1H3,(H,20,21)/t11-,12-,13+,14-,16+/m1/s1.
What are the key properties of (2S)-2-[(2R,3R,4R,5S)-5-decoxy-3,4-dihydroxyoxolan-2-yl]-2-hydroxyacetic acid?
(2S)-2-[(2R,3R,4R,5S)-5-decoxy-3,4-dihydroxyoxolan-2-yl]-2-hydroxyacetic acid has a molecular weight of 334.41 g/mol, XLogP of 1.04, 12 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(2R,3R,4R,5S)-5-decoxy-3,4-dihydroxyoxolan-2-yl]-2-hydroxyacetic acid is sourced from PubChem (CID 57306370), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).