2-[[(2R,4R,5S)-3,4-dihydroxy-5-(hydroxymethyl)-5-[(2R,4S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxolan-2-yl]methoxy]ethyl 3-(2-hydroxyethoxy)pentanoate

C21H38O15 — CID 174086660

IUPAC2-[[(2R,4R,5S)-3,4-dihydroxy-5-(hydroxymethyl)-5-[(2R,4S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxolan-2-yl]methoxy]ethyl 3-(2-hydroxyethoxy)pentanoate
SMILESCCC(CC(=O)OCCOC[C@H]1O[C@@](CO)(O[C@H]2OC(CO)[C@@H](O)[C@H](O)C2O)[C@H](O)C1O)OCCO
InChIInChI=1S/C21H38O15/c1-2-11(32-4-3-22)7-14(25)33-6-5-31-9-13-16(27)19(30)21(10-24,35-13)36-20-18(29)17(28)15(26)12(8-23)34-20/h11-13,15-20,22-24,26-30H,2-10H2,1H3/t11?,12?,13-,15-,16?,17+,18?,19-,20-,21+/m1/s1
InChIKeyDKWSOCFAKWJBMJ-IQQQLCRPSA-N
MW530.52 g/mol
LogP-4.65
Rot. Bonds15

About 2-[[(2R,4R,5S)-3,4-dihydroxy-5-(hydroxymethyl)-5-[(2R,4S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxolan-2-yl]methoxy]ethyl 3-(2-hydroxyethoxy)pentanoate

2-[[(2R,4R,5S)-3,4-dihydroxy-5-(hydroxymethyl)-5-[(2R,4S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxolan-2-yl]methoxy]ethyl 3-(2-hydroxyethoxy)pentanoate (PubChem CID 174086660) has the molecular formula C21H38O15 and a molecular weight of 530.52 g/mol. Its IUPAC name is 2-[[(2R,4R,5S)-3,4-dihydroxy-5-(hydroxymethyl)-5-[(2R,4S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxolan-2-yl]methoxy]ethyl 3-(2-hydroxyethoxy)pentanoate.

Molecular Properties

Compound Name2-[[(2R,4R,5S)-3,4-dihydroxy-5-(hydroxymethyl)-5-[(2R,4S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxolan-2-yl]methoxy]ethyl 3-(2-hydroxyethoxy)pentanoate
PubChem CID174086660
Molecular FormulaC21H38O15
Molecular Weight530.52 g/mol
Exact Mass530.22
IUPAC Name2-[[(2R,4R,5S)-3,4-dihydroxy-5-(hydroxymethyl)-5-[(2R,4S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxolan-2-yl]methoxy]ethyl 3-(2-hydroxyethoxy)pentanoate
SMILESCCC(CC(=O)OCCOC[C@H]1O[C@@](CO)(O[C@H]2OC(CO)[C@@H](O)[C@H](O)C2O)[C@H](O)C1O)OCCO
InChIInChI=1S/C21H38O15/c1-2-11(32-4-3-22)7-14(25)33-6-5-31-9-13-16(27)19(30)21(10-24,35-13)36-20-18(29)17(28)15(26)12(8-23)34-20/h11-13,15-20,22-24,26-30H,2-10H2,1H3/t11?,12?,13-,15-,16?,17+,18?,19-,20-,21+/m1/s1
InChIKeyDKWSOCFAKWJBMJ-IQQQLCRPSA-N
XLogP-4.65
TPSA234.29 Ų
H-Bond Donors8
H-Bond Acceptors15
Rotatable Bonds15
Heavy Atoms36
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500530.52
LogP ≤ 5-4.65
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1015

Computed Properties (RDKit)

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

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Related Compounds

[(2R,3S,4R,5R,6R)-6-[(2S,3S,4R,5S)-3,4-dihydroxy-2,5-bis(hydroxymethyl)oxolan-2-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl 3-methylbutanoate
CID 23304501
(2R,5S)-2-[(2S,4R,5R)-3,4-dihydroxy-2-(hydroxymethyl)-5-(propan-2-yloxymethyl)oxolan-2-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol
CID 70839901
(2R,5S)-2-[(2S,5R)-3,4-dihydroxy-2-(hydroxymethyl)-5-(propan-2-yloxymethyl)oxolan-2-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol
CID 70795740
(3S,5S)-2-[(2S,5R)-3,4-dihydroxy-2-(hydroxymethyl)-5-(propan-2-yloxymethyl)oxolan-2-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol
CID 71017103
(2R,3R,4S,5S,6R)-2-[(2S,3S,4S,5R)-3,4-dihydroxy-2,5-bis(hydroxymethyl)oxolan-2-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol;2-(2-hydroxyethoxy)ethanol
CID 66887107
[(2S,3S,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)-5-[(2R,3S,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxolan-2-yl]methyl hexadecanoate
CID 125029371
[3,4-dihydroxy-5-(hydroxymethyl)-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxolan-2-yl]methyl octanoate
CID 23644334
(2R,3R,4S,5S,6R)-2-[(2S,3S,4S,5R)-3,4-dihydroxy-2,5-bis(hydroxymethyl)oxolan-2-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol;ethane-1,2-diol
CID 69428885
(3S,4R,5R,6S)-2-[(3S,4S,5R)-3,4-dihydroxy-2,5-bis(hydroxymethyl)oxolan-2-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol
CID 156614239
(2R,3S,4S,5S,6S)-2-[(2S,3R,4R,5R)-3,4-dihydroxy-2,5-bis(hydroxymethyl)oxolan-2-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol
CID 94011386
2-[3,4-dihydroxy-2,5-bis(hydroxymethyl)oxolan-2-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol;(2R,3R,4S,5S,6R)-2-[(2S,3S,4S,5R)-3,4-dihydroxy-2,5-bis(hydroxymethyl)oxolan-2-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol
CID 170923599
(2R,3R,4S,5S,6R)-2-[(2S,3S,4S,5R)-3,4-dihydroxy-2,5-bis(hydroxymethyl)oxolan-2-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol
CID 173264286

Frequently Asked Questions

What is the IUPAC name of 2-[[(2R,4R,5S)-3,4-dihydroxy-5-(hydroxymethyl)-5-[(2R,4S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxolan-2-yl]methoxy]ethyl 3-(2-hydroxyethoxy)pentanoate?
The IUPAC name of 2-[[(2R,4R,5S)-3,4-dihydroxy-5-(hydroxymethyl)-5-[(2R,4S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxolan-2-yl]methoxy]ethyl 3-(2-hydroxyethoxy)pentanoate (CID 174086660) is 2-[[(2R,4R,5S)-3,4-dihydroxy-5-(hydroxymethyl)-5-[(2R,4S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxolan-2-yl]methoxy]ethyl 3-(2-hydroxyethoxy)pentanoate.
What is the SMILES notation for 2-[[(2R,4R,5S)-3,4-dihydroxy-5-(hydroxymethyl)-5-[(2R,4S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxolan-2-yl]methoxy]ethyl 3-(2-hydroxyethoxy)pentanoate?
The canonical SMILES for 2-[[(2R,4R,5S)-3,4-dihydroxy-5-(hydroxymethyl)-5-[(2R,4S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxolan-2-yl]methoxy]ethyl 3-(2-hydroxyethoxy)pentanoate is CCC(CC(=O)OCCOC[C@H]1O[C@@](CO)(O[C@H]2OC(CO)[C@@H](O)[C@H](O)C2O)[C@H](O)C1O)OCCO.
What is the InChIKey of 2-[[(2R,4R,5S)-3,4-dihydroxy-5-(hydroxymethyl)-5-[(2R,4S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxolan-2-yl]methoxy]ethyl 3-(2-hydroxyethoxy)pentanoate?
The InChIKey is DKWSOCFAKWJBMJ-IQQQLCRPSA-N. The full InChI is InChI=1S/C21H38O15/c1-2-11(32-4-3-22)7-14(25)33-6-5-31-9-13-16(27)19(30)21(10-24,35-13)36-20-18(29)17(28)15(26)12(8-23)34-20/h11-13,15-20,22-24,26-30H,2-10H2,1H3/t11?,12?,13-,15-,16?,17+,18?,19-,20-,21+/m1/s1.
What are the key properties of 2-[[(2R,4R,5S)-3,4-dihydroxy-5-(hydroxymethyl)-5-[(2R,4S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxolan-2-yl]methoxy]ethyl 3-(2-hydroxyethoxy)pentanoate?
2-[[(2R,4R,5S)-3,4-dihydroxy-5-(hydroxymethyl)-5-[(2R,4S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxolan-2-yl]methoxy]ethyl 3-(2-hydroxyethoxy)pentanoate has a molecular weight of 530.52 g/mol, XLogP of -4.65, 15 rotatable bonds, 8 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(2R,4R,5S)-3,4-dihydroxy-5-(hydroxymethyl)-5-[(2R,4S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxolan-2-yl]methoxy]ethyl 3-(2-hydroxyethoxy)pentanoate is sourced from PubChem (CID 174086660), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).