(5R)-5-[(2R,5R)-5-hydroxy-6-methyl-3-[(2S,4S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxyhexan-2-one

C18H32O10 — CID 140966682

IUPAC(5R)-5-[(2R,5R)-5-hydroxy-6-methyl-3-[(2S,4S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxyhexan-2-one
SMILESCC(=O)CC[C@@H](C)O[C@@H]1OC(C)[C@H](O)CC1O[C@@H]1OC(CO)[C@@H](O)[C@H](O)C1O
InChIInChI=1S/C18H32O10/c1-8(20)4-5-9(2)25-17-12(6-11(21)10(3)26-17)27-18-16(24)15(23)14(22)13(7-19)28-18/h9-19,21-24H,4-7H2,1-3H3/t9-,10?,11-,12?,13?,14-,15+,16?,17-,18-/m1/s1
InChIKeyHFJWZOCWIUZTNY-WWTQCZNUSA-N
MW408.44 g/mol
LogP-1.56
Rot. Bonds8

About (5R)-5-[(2R,5R)-5-hydroxy-6-methyl-3-[(2S,4S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxyhexan-2-one

(5R)-5-[(2R,5R)-5-hydroxy-6-methyl-3-[(2S,4S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxyhexan-2-one (PubChem CID 140966682) has the molecular formula C18H32O10 and a molecular weight of 408.44 g/mol. Its IUPAC name is (5R)-5-[(2R,5R)-5-hydroxy-6-methyl-3-[(2S,4S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxyhexan-2-one.

Molecular Properties

Compound Name(5R)-5-[(2R,5R)-5-hydroxy-6-methyl-3-[(2S,4S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxyhexan-2-one
PubChem CID140966682
Molecular FormulaC18H32O10
Molecular Weight408.44 g/mol
Exact Mass408.20
IUPAC Name(5R)-5-[(2R,5R)-5-hydroxy-6-methyl-3-[(2S,4S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxyhexan-2-one
SMILESCC(=O)CC[C@@H](C)O[C@@H]1OC(C)[C@H](O)CC1O[C@@H]1OC(CO)[C@@H](O)[C@H](O)C1O
InChIInChI=1S/C18H32O10/c1-8(20)4-5-9(2)25-17-12(6-11(21)10(3)26-17)27-18-16(24)15(23)14(22)13(7-19)28-18/h9-19,21-24H,4-7H2,1-3H3/t9-,10?,11-,12?,13?,14-,15+,16?,17-,18-/m1/s1
InChIKeyHFJWZOCWIUZTNY-WWTQCZNUSA-N
XLogP-1.56
TPSA155.14 Ų
H-Bond Donors5
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.44
LogP ≤ 5-1.56
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1010

Analyze (5R)-5-[(2R,5R)-5-hydroxy-6-methyl-3-[(2S,4S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxyhexan-2-one with MolForge

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Launch Full Analysis

Related Compounds

(3R,4S,5R,6S)-5-[(2R,3S,4S,5R,6R)-3,5-dihydroxy-6-(hydroxymethyl)-4-[(2R,3S,5S,6R)-5-hydroxy-6-methyl-3-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxyoxan-2-yl]oxy-6-methyloxane-2,3,4-triol
CID 91855739
(7R)-7-[(3S,5R)-3,5-dihydroxy-6-methyloxan-2-yl]oxyoctan-2-one
CID 144528479
(2R,3S,4S,5S,6S)-2-methyl-6-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxane-3,4,5-triol
CID 123922812
(2S,3S,4S,5R,6R)-3,4,5-trihydroxy-6-(5-oxohexan-2-yloxy)oxane-2-carboxylic acid
CID 101011011
N-[(2S,3S,4S,5S,6R)-4-[(2R,3R,4R,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-2,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide
CID 162982146
N-[(3R,4R,5S,6R)-4-[(2R,3R,4S,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-2,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide
CID 146015665
(2S,3R,4S,5S,6R)-2-[(3S,4S,5R,6R)-4-[(2R,3R,5R,6R)-3,5-dihydroxy-6-methyloxan-2-yl]oxy-2,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol
CID 91851654
N-[(2R,3R,4R,5S,6R)-4-[(2R,3R,4R,5R,6R)-3,4-dihydroxy-6-methyl-5-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-2,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide
CID 25062236
N-[(2R,3R,4R,5S,6R)-4-[(2R,3R,4S,5R,6R)-3-[(2S,3S,5S,6S)-3,5-dihydroxy-6-methyloxan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide
CID 91852302
N-[(3R,4R,5S,6R)-4-[(2R,3R,4S,5R,6R)-3-[(2S,3S,5S,6S)-3,5-dihydroxy-6-methyloxan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide
CID 118796936
methyl 5-[4,5-dihydroxy-6-(methoxymethyl)-3-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-2-yl]oxyhexanoate
CID 59961510
(E)-17-[(2R,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxyoctadec-9-enoic acid
CID 101492345

Frequently Asked Questions

What is the IUPAC name of (5R)-5-[(2R,5R)-5-hydroxy-6-methyl-3-[(2S,4S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxyhexan-2-one?
The IUPAC name of (5R)-5-[(2R,5R)-5-hydroxy-6-methyl-3-[(2S,4S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxyhexan-2-one (CID 140966682) is (5R)-5-[(2R,5R)-5-hydroxy-6-methyl-3-[(2S,4S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxyhexan-2-one.
What is the SMILES notation for (5R)-5-[(2R,5R)-5-hydroxy-6-methyl-3-[(2S,4S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxyhexan-2-one?
The canonical SMILES for (5R)-5-[(2R,5R)-5-hydroxy-6-methyl-3-[(2S,4S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxyhexan-2-one is CC(=O)CC[C@@H](C)O[C@@H]1OC(C)[C@H](O)CC1O[C@@H]1OC(CO)[C@@H](O)[C@H](O)C1O.
What is the InChIKey of (5R)-5-[(2R,5R)-5-hydroxy-6-methyl-3-[(2S,4S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxyhexan-2-one?
The InChIKey is HFJWZOCWIUZTNY-WWTQCZNUSA-N. The full InChI is InChI=1S/C18H32O10/c1-8(20)4-5-9(2)25-17-12(6-11(21)10(3)26-17)27-18-16(24)15(23)14(22)13(7-19)28-18/h9-19,21-24H,4-7H2,1-3H3/t9-,10?,11-,12?,13?,14-,15+,16?,17-,18-/m1/s1.
What are the key properties of (5R)-5-[(2R,5R)-5-hydroxy-6-methyl-3-[(2S,4S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxyhexan-2-one?
(5R)-5-[(2R,5R)-5-hydroxy-6-methyl-3-[(2S,4S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxyhexan-2-one has a molecular weight of 408.44 g/mol, XLogP of -1.56, 8 rotatable bonds, 5 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (5R)-5-[(2R,5R)-5-hydroxy-6-methyl-3-[(2S,4S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxyhexan-2-one is sourced from PubChem (CID 140966682), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).