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

C17H30O8 — CID 171063088

IUPAC(2R)-2-[(1S)-1,2-dihydroxyethyl]-4-[(2R)-2,3-dihydroxypropoxy]-3-octoxy-2H-furan-5-one
SMILESCCCCCCCCOC1=C(OC[C@H](O)CO)C(=O)O[C@@H]1[C@@H](O)CO
InChIInChI=1S/C17H30O8/c1-2-3-4-5-6-7-8-23-15-14(13(21)10-19)25-17(22)16(15)24-11-12(20)9-18/h12-14,18-21H,2-11H2,1H3/t12-,13+,14-/m1/s1
InChIKeyKGJNUVYFBQMMFS-HZSPNIEDSA-N
MW362.42 g/mol
LogP0.22
Rot. Bonds14

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

(2R)-2-[(1S)-1,2-dihydroxyethyl]-4-[(2R)-2,3-dihydroxypropoxy]-3-octoxy-2H-furan-5-one (PubChem CID 171063088) has the molecular formula C17H30O8 and a molecular weight of 362.42 g/mol. Its IUPAC name is (2R)-2-[(1S)-1,2-dihydroxyethyl]-4-[(2R)-2,3-dihydroxypropoxy]-3-octoxy-2H-furan-5-one.

Molecular Properties

Compound Name(2R)-2-[(1S)-1,2-dihydroxyethyl]-4-[(2R)-2,3-dihydroxypropoxy]-3-octoxy-2H-furan-5-one
PubChem CID171063088
Molecular FormulaC17H30O8
Molecular Weight362.42 g/mol
Exact Mass362.19
IUPAC Name(2R)-2-[(1S)-1,2-dihydroxyethyl]-4-[(2R)-2,3-dihydroxypropoxy]-3-octoxy-2H-furan-5-one
SMILESCCCCCCCCOC1=C(OC[C@H](O)CO)C(=O)O[C@@H]1[C@@H](O)CO
InChIInChI=1S/C17H30O8/c1-2-3-4-5-6-7-8-23-15-14(13(21)10-19)25-17(22)16(15)24-11-12(20)9-18/h12-14,18-21H,2-11H2,1H3/t12-,13+,14-/m1/s1
InChIKeyKGJNUVYFBQMMFS-HZSPNIEDSA-N
XLogP0.22
TPSA125.68 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds14
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.42
LogP ≤ 50.22
H-Bond Donors ≤ 54
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]-3-(2-hydroxy-3-octoxypropoxy)-4-octoxy-2H-furan-5-one
CID 67267014
(2R)-2-[(1S)-1,2-dihydroxyethyl]-3-heptadecoxy-4-hydroxy-2H-furan-5-one
CID 18600174
(2R)-2-[(1R)-1,2-dihydroxyethyl]-4-hydroxy-3-octadecoxy-2H-furan-5-one
CID 14016241
(2R)-2-[(1S)-1,2-dihydroxyethyl]-3-docosoxy-4-hydroxy-2H-furan-5-one
CID 24953738
(2R)-2-[(1S)-1,2-dihydroxyethyl]-4-hydroxy-3-(2-hydroxy-3-tetradecoxypropoxy)-2H-furan-5-one
CID 67267617
(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)-3-butoxy-2-[(1S)-1,2-dihydroxyethyl]-4-hydroxy-2H-furan-5-one
CID 18600208
(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

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[(1S)-1,2-dihydroxyethyl]-4-[(2R)-2,3-dihydroxypropoxy]-3-octoxy-2H-furan-5-one?
The IUPAC name of (2R)-2-[(1S)-1,2-dihydroxyethyl]-4-[(2R)-2,3-dihydroxypropoxy]-3-octoxy-2H-furan-5-one (CID 171063088) is (2R)-2-[(1S)-1,2-dihydroxyethyl]-4-[(2R)-2,3-dihydroxypropoxy]-3-octoxy-2H-furan-5-one.
What is the SMILES notation for (2R)-2-[(1S)-1,2-dihydroxyethyl]-4-[(2R)-2,3-dihydroxypropoxy]-3-octoxy-2H-furan-5-one?
The canonical SMILES for (2R)-2-[(1S)-1,2-dihydroxyethyl]-4-[(2R)-2,3-dihydroxypropoxy]-3-octoxy-2H-furan-5-one is CCCCCCCCOC1=C(OC[C@H](O)CO)C(=O)O[C@@H]1[C@@H](O)CO.
What is the InChIKey of (2R)-2-[(1S)-1,2-dihydroxyethyl]-4-[(2R)-2,3-dihydroxypropoxy]-3-octoxy-2H-furan-5-one?
The InChIKey is KGJNUVYFBQMMFS-HZSPNIEDSA-N. The full InChI is InChI=1S/C17H30O8/c1-2-3-4-5-6-7-8-23-15-14(13(21)10-19)25-17(22)16(15)24-11-12(20)9-18/h12-14,18-21H,2-11H2,1H3/t12-,13+,14-/m1/s1.
What are the key properties of (2R)-2-[(1S)-1,2-dihydroxyethyl]-4-[(2R)-2,3-dihydroxypropoxy]-3-octoxy-2H-furan-5-one?
(2R)-2-[(1S)-1,2-dihydroxyethyl]-4-[(2R)-2,3-dihydroxypropoxy]-3-octoxy-2H-furan-5-one has a molecular weight of 362.42 g/mol, XLogP of 0.22, 14 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[(1S)-1,2-dihydroxyethyl]-4-[(2R)-2,3-dihydroxypropoxy]-3-octoxy-2H-furan-5-one is sourced from PubChem (CID 171063088), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).