(5R)-5-[(1S)-1,2-dihydroxyethyl]-4-(3-dodecoxy-2-hydroxypropoxy)oxolane-2,3-dione

C21H38O8 — CID 91383268

IUPAC(5R)-5-[(1S)-1,2-dihydroxyethyl]-4-(3-dodecoxy-2-hydroxypropoxy)oxolane-2,3-dione
SMILESCCCCCCCCCCCCOCC(O)COC1C(=O)C(=O)O[C@@H]1[C@@H](O)CO
InChIInChI=1S/C21H38O8/c1-2-3-4-5-6-7-8-9-10-11-12-27-14-16(23)15-28-20-18(25)21(26)29-19(20)17(24)13-22/h16-17,19-20,22-24H,2-15H2,1H3/t16?,17-,19+,20?/m0/s1
InChIKeyQFTJFWCAJBAXIT-OWODTTCDSA-N
MW418.53 g/mol
LogP1.52
Rot. Bonds18

About (5R)-5-[(1S)-1,2-dihydroxyethyl]-4-(3-dodecoxy-2-hydroxypropoxy)oxolane-2,3-dione

(5R)-5-[(1S)-1,2-dihydroxyethyl]-4-(3-dodecoxy-2-hydroxypropoxy)oxolane-2,3-dione (PubChem CID 91383268) has the molecular formula C21H38O8 and a molecular weight of 418.53 g/mol. Its IUPAC name is (5R)-5-[(1S)-1,2-dihydroxyethyl]-4-(3-dodecoxy-2-hydroxypropoxy)oxolane-2,3-dione.

Molecular Properties

Compound Name(5R)-5-[(1S)-1,2-dihydroxyethyl]-4-(3-dodecoxy-2-hydroxypropoxy)oxolane-2,3-dione
PubChem CID91383268
Molecular FormulaC21H38O8
Molecular Weight418.53 g/mol
Exact Mass418.26
IUPAC Name(5R)-5-[(1S)-1,2-dihydroxyethyl]-4-(3-dodecoxy-2-hydroxypropoxy)oxolane-2,3-dione
SMILESCCCCCCCCCCCCOCC(O)COC1C(=O)C(=O)O[C@@H]1[C@@H](O)CO
InChIInChI=1S/C21H38O8/c1-2-3-4-5-6-7-8-9-10-11-12-27-14-16(23)15-28-20-18(25)21(26)29-19(20)17(24)13-22/h16-17,19-20,22-24H,2-15H2,1H3/t16?,17-,19+,20?/m0/s1
InChIKeyQFTJFWCAJBAXIT-OWODTTCDSA-N
XLogP1.52
TPSA122.52 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds18
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.53
LogP ≤ 51.52
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

5-(1,2-dihydroxyethyl)-4-(3-ethoxy-2-hydroxypropoxy)oxolane-2,3-dione
CID 123865037
(5R)-5-[(1S)-1,2-dihydroxyethyl]-4-(2-hydroxy-3-prop-2-enoxypropoxy)oxolane-2,3-dione
CID 91363603
(5R)-5-[(1S)-1,2-dihydroxyethyl]-4-(3-ethenoxy-2-hydroxypropoxy)oxolane-2,3-dione
CID 91387421
(2R)-2-[(1S)-1,2-dihydroxyethyl]-3-(2-hydroxy-3-octoxypropoxy)-4-octoxy-2H-furan-5-one
CID 67267014
(5R)-5-[(1S)-1,2-dihydroxyethyl]-4-[3-hydroxy-1-(2-hydroxypropoxy)-2-octoxypropoxy]oxolane-2,3-dione
CID 90792660
(2R)-2-[(1S)-1,2-dihydroxyethyl]-4-hydroxy-3-(2-hydroxy-3-tetradecoxypropoxy)-2H-furan-5-one
CID 67267617
(2R)-3-[(2R)-3-[(2S)-3-dodecoxy-2-hydroxypropoxy]-2-hydroxypropoxy]propane-1,2-diol
CID 11729241
(2S)-3-octadecoxypropane-1,2-diol
CID 10860876
3-heptoxypropane-1,2-diol;hydrate
CID 22908564
1-hexadecoxy-3-(2-hydroxyethoxy)propan-2-ol
CID 165348602
(2R)-1-hexoxy-3-[2-(2-hexoxyethoxy)ethoxy]propan-2-ol
CID 40535127
(2S)-3-pentoxypropane-1,2-diol
CID 56628191

Frequently Asked Questions

What is the IUPAC name of (5R)-5-[(1S)-1,2-dihydroxyethyl]-4-(3-dodecoxy-2-hydroxypropoxy)oxolane-2,3-dione?
The IUPAC name of (5R)-5-[(1S)-1,2-dihydroxyethyl]-4-(3-dodecoxy-2-hydroxypropoxy)oxolane-2,3-dione (CID 91383268) is (5R)-5-[(1S)-1,2-dihydroxyethyl]-4-(3-dodecoxy-2-hydroxypropoxy)oxolane-2,3-dione.
What is the SMILES notation for (5R)-5-[(1S)-1,2-dihydroxyethyl]-4-(3-dodecoxy-2-hydroxypropoxy)oxolane-2,3-dione?
The canonical SMILES for (5R)-5-[(1S)-1,2-dihydroxyethyl]-4-(3-dodecoxy-2-hydroxypropoxy)oxolane-2,3-dione is CCCCCCCCCCCCOCC(O)COC1C(=O)C(=O)O[C@@H]1[C@@H](O)CO.
What is the InChIKey of (5R)-5-[(1S)-1,2-dihydroxyethyl]-4-(3-dodecoxy-2-hydroxypropoxy)oxolane-2,3-dione?
The InChIKey is QFTJFWCAJBAXIT-OWODTTCDSA-N. The full InChI is InChI=1S/C21H38O8/c1-2-3-4-5-6-7-8-9-10-11-12-27-14-16(23)15-28-20-18(25)21(26)29-19(20)17(24)13-22/h16-17,19-20,22-24H,2-15H2,1H3/t16?,17-,19+,20?/m0/s1.
What are the key properties of (5R)-5-[(1S)-1,2-dihydroxyethyl]-4-(3-dodecoxy-2-hydroxypropoxy)oxolane-2,3-dione?
(5R)-5-[(1S)-1,2-dihydroxyethyl]-4-(3-dodecoxy-2-hydroxypropoxy)oxolane-2,3-dione has a molecular weight of 418.53 g/mol, XLogP of 1.52, 18 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (5R)-5-[(1S)-1,2-dihydroxyethyl]-4-(3-dodecoxy-2-hydroxypropoxy)oxolane-2,3-dione is sourced from PubChem (CID 91383268), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).