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

C18H34O7 — CID 10882980

IUPAC(2S)-2-[(2S,3R,4R,5R)-5-dodecoxy-3,4-dihydroxyoxolan-2-yl]-2-hydroxyacetic acid
SMILESCCCCCCCCCCCCO[C@@H]1O[C@H]([C@H](O)C(=O)O)[C@H](O)[C@H]1O
InChIInChI=1S/C18H34O7/c1-2-3-4-5-6-7-8-9-10-11-12-24-18-14(20)13(19)16(25-18)15(21)17(22)23/h13-16,18-21H,2-12H2,1H3,(H,22,23)/t13-,14-,15+,16+,18-/m1/s1
InChIKeyDLUSHRDJFBEIMG-KCYAQADSSA-N
MW362.46 g/mol
LogP1.82
Rot. Bonds14

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

(2S)-2-[(2S,3R,4R,5R)-5-dodecoxy-3,4-dihydroxyoxolan-2-yl]-2-hydroxyacetic acid (PubChem CID 10882980) has the molecular formula C18H34O7 and a molecular weight of 362.46 g/mol. Its IUPAC name is (2S)-2-[(2S,3R,4R,5R)-5-dodecoxy-3,4-dihydroxyoxolan-2-yl]-2-hydroxyacetic acid.

Molecular Properties

Compound Name(2S)-2-[(2S,3R,4R,5R)-5-dodecoxy-3,4-dihydroxyoxolan-2-yl]-2-hydroxyacetic acid
PubChem CID10882980
Molecular FormulaC18H34O7
Molecular Weight362.46 g/mol
Exact Mass362.23
IUPAC Name(2S)-2-[(2S,3R,4R,5R)-5-dodecoxy-3,4-dihydroxyoxolan-2-yl]-2-hydroxyacetic acid
SMILESCCCCCCCCCCCCO[C@@H]1O[C@H]([C@H](O)C(=O)O)[C@H](O)[C@H]1O
InChIInChI=1S/C18H34O7/c1-2-3-4-5-6-7-8-9-10-11-12-24-18-14(20)13(19)16(25-18)15(21)17(22)23/h13-16,18-21H,2-12H2,1H3,(H,22,23)/t13-,14-,15+,16+,18-/m1/s1
InChIKeyDLUSHRDJFBEIMG-KCYAQADSSA-N
XLogP1.82
TPSA116.45 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds14
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.46
LogP ≤ 51.82
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-[(2R,3R,4R,5S)-5-decoxy-3,4-dihydroxyoxolan-2-yl]-2-hydroxyacetic acid
CID 57306370
(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
(2S,3R,4S,5R,6R)-2-dodecoxy-6-(hydroxymethyl)oxane-3,4,5-triol
CID 11854119

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(2S,3R,4R,5R)-5-dodecoxy-3,4-dihydroxyoxolan-2-yl]-2-hydroxyacetic acid?
The IUPAC name of (2S)-2-[(2S,3R,4R,5R)-5-dodecoxy-3,4-dihydroxyoxolan-2-yl]-2-hydroxyacetic acid (CID 10882980) is (2S)-2-[(2S,3R,4R,5R)-5-dodecoxy-3,4-dihydroxyoxolan-2-yl]-2-hydroxyacetic acid.
What is the SMILES notation for (2S)-2-[(2S,3R,4R,5R)-5-dodecoxy-3,4-dihydroxyoxolan-2-yl]-2-hydroxyacetic acid?
The canonical SMILES for (2S)-2-[(2S,3R,4R,5R)-5-dodecoxy-3,4-dihydroxyoxolan-2-yl]-2-hydroxyacetic acid is CCCCCCCCCCCCO[C@@H]1O[C@H]([C@H](O)C(=O)O)[C@H](O)[C@H]1O.
What is the InChIKey of (2S)-2-[(2S,3R,4R,5R)-5-dodecoxy-3,4-dihydroxyoxolan-2-yl]-2-hydroxyacetic acid?
The InChIKey is DLUSHRDJFBEIMG-KCYAQADSSA-N. The full InChI is InChI=1S/C18H34O7/c1-2-3-4-5-6-7-8-9-10-11-12-24-18-14(20)13(19)16(25-18)15(21)17(22)23/h13-16,18-21H,2-12H2,1H3,(H,22,23)/t13-,14-,15+,16+,18-/m1/s1.
What are the key properties of (2S)-2-[(2S,3R,4R,5R)-5-dodecoxy-3,4-dihydroxyoxolan-2-yl]-2-hydroxyacetic acid?
(2S)-2-[(2S,3R,4R,5R)-5-dodecoxy-3,4-dihydroxyoxolan-2-yl]-2-hydroxyacetic acid has a molecular weight of 362.46 g/mol, XLogP of 1.82, 14 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(2S,3R,4R,5R)-5-dodecoxy-3,4-dihydroxyoxolan-2-yl]-2-hydroxyacetic acid is sourced from PubChem (CID 10882980), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).