(3R,6S)-3,4,5-trihydroxy-6-[(2S)-2-propyloctanoyl]oxyoxane-2-carboxylic acid

C17H30O8 — CID 139024666

IUPAC(3R,6S)-3,4,5-trihydroxy-6-[(2S)-2-propyloctanoyl]oxyoxane-2-carboxylic acid
SMILESCCCCCC[C@H](CCC)C(=O)O[C@@H]1OC(C(=O)O)[C@H](O)C(O)C1O
InChIInChI=1S/C17H30O8/c1-3-5-6-7-9-10(8-4-2)16(23)25-17-13(20)11(18)12(19)14(24-17)15(21)22/h10-14,17-20H,3-9H2,1-2H3,(H,21,22)/t10-,11?,12+,13?,14?,17-/m0/s1
InChIKeyQKASJXSEOIADTC-PANLFQAHSA-N
MW362.42 g/mol
LogP0.81
Rot. Bonds10

About (3R,6S)-3,4,5-trihydroxy-6-[(2S)-2-propyloctanoyl]oxyoxane-2-carboxylic acid

(3R,6S)-3,4,5-trihydroxy-6-[(2S)-2-propyloctanoyl]oxyoxane-2-carboxylic acid (PubChem CID 139024666) has the molecular formula C17H30O8 and a molecular weight of 362.42 g/mol. Its IUPAC name is (3R,6S)-3,4,5-trihydroxy-6-[(2S)-2-propyloctanoyl]oxyoxane-2-carboxylic acid.

Molecular Properties

Compound Name(3R,6S)-3,4,5-trihydroxy-6-[(2S)-2-propyloctanoyl]oxyoxane-2-carboxylic acid
PubChem CID139024666
Molecular FormulaC17H30O8
Molecular Weight362.42 g/mol
Exact Mass362.19
IUPAC Name(3R,6S)-3,4,5-trihydroxy-6-[(2S)-2-propyloctanoyl]oxyoxane-2-carboxylic acid
SMILESCCCCCC[C@H](CCC)C(=O)O[C@@H]1OC(C(=O)O)[C@H](O)C(O)C1O
InChIInChI=1S/C17H30O8/c1-3-5-6-7-9-10(8-4-2)16(23)25-17-13(20)11(18)12(19)14(24-17)15(21)22/h10-14,17-20H,3-9H2,1-2H3,(H,21,22)/t10-,11?,12+,13?,14?,17-/m0/s1
InChIKeyQKASJXSEOIADTC-PANLFQAHSA-N
XLogP0.81
TPSA133.52 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.42
LogP ≤ 50.81
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

(2S,3R,4S,5R)-6-decan-4-yloxy-3,4,5-trihydroxyoxane-2-carboxylic acid
CID 91508329
(2S,3S,4S,5R)-3,4,5-trihydroxy-6-(2-propan-2-ylpentanoyloxy)oxane-2-carboxylic acid
CID 53477719
3,4,5-trihydroxy-6-(3-hydroxyoctadecoxy)oxane-2-carboxylic acid
CID 71012807
(2S,3S,4S,5S,6S)-6-decoxy-3,4,5-trihydroxyoxane-2-carboxylic acid
CID 11175712
(2S,3S,4S,5R,6R)-3,4,5-trihydroxy-6-octadecoxyoxane-2-carboxylic acid
CID 71014042
[(3R,4S,6S)-3,4,5-trihydroxy-6-[(2S,4S,5R)-3,4,5-trihydroxy-6-(2-tridecylpentadecanoyloxymethyl)oxan-2-yl]oxyoxan-2-yl]methyl 2-tridecylpentadecanoate
CID 58422948
(2S,3S,4S,5R,6S)-6-(2,3,3,4,4,5-hexadeuterio-2-propylpentanoyl)oxy-3,4,5-trihydroxyoxane-2-carboxylic acid
CID 118353295
(2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-propanoyloxyoxane-2-carboxylic acid
CID 163847394
3,4,5-trihydroxy-6-[3-hydroxy-2-(tetradecanoylamino)octadecoxy]oxane-2-carboxylic acid
CID 22907753
(2S,3S,4S,5R,6R)-6-[(2S,3R,4R,5R,6R)-2-carboxy-4,5-dihydroxy-6-octadecoxyoxan-3-yl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid
CID 71472109
propyl 2-propyldecanoate
CID 138561183
2-propylnonanoyl 2-propylnonanoate
CID 54359138

Frequently Asked Questions

What is the IUPAC name of (3R,6S)-3,4,5-trihydroxy-6-[(2S)-2-propyloctanoyl]oxyoxane-2-carboxylic acid?
The IUPAC name of (3R,6S)-3,4,5-trihydroxy-6-[(2S)-2-propyloctanoyl]oxyoxane-2-carboxylic acid (CID 139024666) is (3R,6S)-3,4,5-trihydroxy-6-[(2S)-2-propyloctanoyl]oxyoxane-2-carboxylic acid.
What is the SMILES notation for (3R,6S)-3,4,5-trihydroxy-6-[(2S)-2-propyloctanoyl]oxyoxane-2-carboxylic acid?
The canonical SMILES for (3R,6S)-3,4,5-trihydroxy-6-[(2S)-2-propyloctanoyl]oxyoxane-2-carboxylic acid is CCCCCC[C@H](CCC)C(=O)O[C@@H]1OC(C(=O)O)[C@H](O)C(O)C1O.
What is the InChIKey of (3R,6S)-3,4,5-trihydroxy-6-[(2S)-2-propyloctanoyl]oxyoxane-2-carboxylic acid?
The InChIKey is QKASJXSEOIADTC-PANLFQAHSA-N. The full InChI is InChI=1S/C17H30O8/c1-3-5-6-7-9-10(8-4-2)16(23)25-17-13(20)11(18)12(19)14(24-17)15(21)22/h10-14,17-20H,3-9H2,1-2H3,(H,21,22)/t10-,11?,12+,13?,14?,17-/m0/s1.
What are the key properties of (3R,6S)-3,4,5-trihydroxy-6-[(2S)-2-propyloctanoyl]oxyoxane-2-carboxylic acid?
(3R,6S)-3,4,5-trihydroxy-6-[(2S)-2-propyloctanoyl]oxyoxane-2-carboxylic acid has a molecular weight of 362.42 g/mol, XLogP of 0.81, 10 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,6S)-3,4,5-trihydroxy-6-[(2S)-2-propyloctanoyl]oxyoxane-2-carboxylic acid is sourced from PubChem (CID 139024666), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).