(2R)-2-[(1S)-1,2-dihydroxyethyl]-3-(2-hydroxy-3-octoxypropoxy)-4-octoxy-2H-furan-5-one

C25H46O8 — CID 67267014

IUPAC(2R)-2-[(1S)-1,2-dihydroxyethyl]-3-(2-hydroxy-3-octoxypropoxy)-4-octoxy-2H-furan-5-one
SMILESCCCCCCCCOCC(O)COC1=C(OCCCCCCCC)C(=O)O[C@@H]1[C@@H](O)CO
InChIInChI=1S/C25H46O8/c1-3-5-7-9-11-13-15-30-18-20(27)19-32-23-22(21(28)17-26)33-25(29)24(23)31-16-14-12-10-8-6-4-2/h20-22,26-28H,3-19H2,1-2H3/t20?,21-,22+/m0/s1
InChIKeyOUJGCGJYPBMOLI-JTGIGXABSA-N
MW474.64 g/mol
LogP3.61
Rot. Bonds22

About (2R)-2-[(1S)-1,2-dihydroxyethyl]-3-(2-hydroxy-3-octoxypropoxy)-4-octoxy-2H-furan-5-one

(2R)-2-[(1S)-1,2-dihydroxyethyl]-3-(2-hydroxy-3-octoxypropoxy)-4-octoxy-2H-furan-5-one (PubChem CID 67267014) has the molecular formula C25H46O8 and a molecular weight of 474.64 g/mol. Its IUPAC name is (2R)-2-[(1S)-1,2-dihydroxyethyl]-3-(2-hydroxy-3-octoxypropoxy)-4-octoxy-2H-furan-5-one.

Molecular Properties

Compound Name(2R)-2-[(1S)-1,2-dihydroxyethyl]-3-(2-hydroxy-3-octoxypropoxy)-4-octoxy-2H-furan-5-one
PubChem CID67267014
Molecular FormulaC25H46O8
Molecular Weight474.64 g/mol
Exact Mass474.32
IUPAC Name(2R)-2-[(1S)-1,2-dihydroxyethyl]-3-(2-hydroxy-3-octoxypropoxy)-4-octoxy-2H-furan-5-one
SMILESCCCCCCCCOCC(O)COC1=C(OCCCCCCCC)C(=O)O[C@@H]1[C@@H](O)CO
InChIInChI=1S/C25H46O8/c1-3-5-7-9-11-13-15-30-18-20(27)19-32-23-22(21(28)17-26)33-25(29)24(23)31-16-14-12-10-8-6-4-2/h20-22,26-28H,3-19H2,1-2H3/t20?,21-,22+/m0/s1
InChIKeyOUJGCGJYPBMOLI-JTGIGXABSA-N
XLogP3.61
TPSA114.68 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds22
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.64
LogP ≤ 53.61
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

(2R)-2-[(1S)-1,2-dihydroxyethyl]-3-(2,3-dihydroxypropoxy)-4-heptoxy-2H-furan-5-one
CID 140562720
(2R)-2-[(1S)-1,2-dihydroxyethyl]-4-hydroxy-3-(2-hydroxy-3-tetradecoxypropoxy)-2H-furan-5-one
CID 67267617
(2R)-2-[(1S)-1,2-dihydroxyethyl]-4-[(2R)-2,3-dihydroxypropoxy]-3-octoxy-2H-furan-5-one
CID 171063088
(2R)-2-[(1R)-1,2-dihydroxyethyl]-4-hydroxy-3-octadecoxy-2H-furan-5-one
CID 14016241
(2R)-2-[(1S)-1,2-dihydroxyethyl]-3-heptadecoxy-4-hydroxy-2H-furan-5-one
CID 18600174
(2R)-2-[(1S)-1,2-dihydroxyethyl]-3-docosoxy-4-hydroxy-2H-furan-5-one
CID 24953738
(2R)-4-decoxy-2-[(1S)-1,2-dihydroxyethyl]-3-hydroxy-2H-furan-5-one
CID 68591726
2-(1,2-dihydroxyethyl)-3-hydroxy-4-undecoxy-2H-furan-5-one
CID 54726558
(2R)-2-[(1S)-1,2-dihydroxyethyl]-4-hexoxy-3-hydroxy-2H-furan-5-one
CID 68591424
(2R)-2-[(1S)-1,2-dihydroxyethyl]-3-hydroxy-4-nonadecoxy-2H-furan-5-one
CID 68590112
(2R)-2-[(1S)-1,2-dihydroxyethyl]-3-hydroxy-4-pentoxy-2H-furan-5-one
CID 68591015
potassium (2R)-2-[(1S)-1,2-dihydroxyethyl]-4-octadecoxy-5-oxo-2H-furan-3-olate
CID 140550032

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[(1S)-1,2-dihydroxyethyl]-3-(2-hydroxy-3-octoxypropoxy)-4-octoxy-2H-furan-5-one?
The IUPAC name of (2R)-2-[(1S)-1,2-dihydroxyethyl]-3-(2-hydroxy-3-octoxypropoxy)-4-octoxy-2H-furan-5-one (CID 67267014) is (2R)-2-[(1S)-1,2-dihydroxyethyl]-3-(2-hydroxy-3-octoxypropoxy)-4-octoxy-2H-furan-5-one.
What is the SMILES notation for (2R)-2-[(1S)-1,2-dihydroxyethyl]-3-(2-hydroxy-3-octoxypropoxy)-4-octoxy-2H-furan-5-one?
The canonical SMILES for (2R)-2-[(1S)-1,2-dihydroxyethyl]-3-(2-hydroxy-3-octoxypropoxy)-4-octoxy-2H-furan-5-one is CCCCCCCCOCC(O)COC1=C(OCCCCCCCC)C(=O)O[C@@H]1[C@@H](O)CO.
What is the InChIKey of (2R)-2-[(1S)-1,2-dihydroxyethyl]-3-(2-hydroxy-3-octoxypropoxy)-4-octoxy-2H-furan-5-one?
The InChIKey is OUJGCGJYPBMOLI-JTGIGXABSA-N. The full InChI is InChI=1S/C25H46O8/c1-3-5-7-9-11-13-15-30-18-20(27)19-32-23-22(21(28)17-26)33-25(29)24(23)31-16-14-12-10-8-6-4-2/h20-22,26-28H,3-19H2,1-2H3/t20?,21-,22+/m0/s1.
What are the key properties of (2R)-2-[(1S)-1,2-dihydroxyethyl]-3-(2-hydroxy-3-octoxypropoxy)-4-octoxy-2H-furan-5-one?
(2R)-2-[(1S)-1,2-dihydroxyethyl]-3-(2-hydroxy-3-octoxypropoxy)-4-octoxy-2H-furan-5-one has a molecular weight of 474.64 g/mol, XLogP of 3.61, 22 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[(1S)-1,2-dihydroxyethyl]-3-(2-hydroxy-3-octoxypropoxy)-4-octoxy-2H-furan-5-one is sourced from PubChem (CID 67267014), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).