3-hydroxy-2-[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]decanoic acid

C16H30O7 — CID 22844829

IUPAC3-hydroxy-2-[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]decanoic acid
SMILESCCCCCCCC(O)C(C(=O)O)[C@H]1O[C@@H](C)[C@H](O)[C@@H](O)[C@H]1O
InChIInChI=1S/C16H30O7/c1-3-4-5-6-7-8-10(17)11(16(21)22)15-14(20)13(19)12(18)9(2)23-15/h9-15,17-20H,3-8H2,1-2H3,(H,21,22)/t9-,10?,11?,12-,13+,14+,15+/m0/s1
InChIKeyOVBMAWJETJJEFI-HMYVAWBRSA-N
MW334.41 g/mol
LogP0.28
Rot. Bonds9

About 3-hydroxy-2-[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]decanoic acid

3-hydroxy-2-[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]decanoic acid (PubChem CID 22844829) has the molecular formula C16H30O7 and a molecular weight of 334.41 g/mol. Its IUPAC name is 3-hydroxy-2-[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]decanoic acid.

Molecular Properties

Compound Name3-hydroxy-2-[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]decanoic acid
PubChem CID22844829
Molecular FormulaC16H30O7
Molecular Weight334.41 g/mol
Exact Mass334.20
IUPAC Name3-hydroxy-2-[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]decanoic acid
SMILESCCCCCCCC(O)C(C(=O)O)[C@H]1O[C@@H](C)[C@H](O)[C@@H](O)[C@H]1O
InChIInChI=1S/C16H30O7/c1-3-4-5-6-7-8-10(17)11(16(21)22)15-14(20)13(19)12(18)9(2)23-15/h9-15,17-20H,3-8H2,1-2H3,(H,21,22)/t9-,10?,11?,12-,13+,14+,15+/m0/s1
InChIKeyOVBMAWJETJJEFI-HMYVAWBRSA-N
XLogP0.28
TPSA127.45 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.41
LogP ≤ 50.28
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 3-hydroxy-2-[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]decanoic acid with MolForge

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Related Compounds

5-hydroxy-2-(1-hydroxyoctyl)-3-oxo-4,12-bis[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]dodecanoic acid
CID 22844827
5-hydroxy-2-(1-hydroxydodecyl)-3-oxo-16-[(3S,4S,5S,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]hexadecanoic acid
CID 118541446
5-hydroxy-2-(1-hydroxydecyl)-3-oxo-12-[(3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]dodecanoic acid
CID 71143707
2-hydroxydecanoyl 10-hydroxy-10-[(3S,4S,5S,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]decanoate
CID 123807863
1-[(2S,3S)-3-methyloxiran-2-yl]heptan-1-ol
CID 101093236
3-[(2R,4S,5R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyhexadecanoic acid
CID 58546576
(2S,3R,4S,5S,6R)-2-[(2S,3S,4R)-3,4-dihydroxy-2-methyloctadecoxy]-6-methyloxane-3,4,5-triol
CID 87055840
(2R,3R,4S,5R)-2-(hydroxymethyl)-6-(1,3,4-trihydroxyoctadecyl)oxane-3,4,5-triol
CID 175798988
N-[(2S,3R)-3-hydroxy-1-[(5S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoctadecan-2-yl]tetracosanamide
CID 126724981
2-nonacosylpropanedioic acid
CID 19851286
2-octylpropanedioic acid
CID 12972
2-icosylpropanedioic acid
CID 11582738

Frequently Asked Questions

What is the IUPAC name of 3-hydroxy-2-[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]decanoic acid?
The IUPAC name of 3-hydroxy-2-[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]decanoic acid (CID 22844829) is 3-hydroxy-2-[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]decanoic acid.
What is the SMILES notation for 3-hydroxy-2-[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]decanoic acid?
The canonical SMILES for 3-hydroxy-2-[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]decanoic acid is CCCCCCCC(O)C(C(=O)O)[C@H]1O[C@@H](C)[C@H](O)[C@@H](O)[C@H]1O.
What is the InChIKey of 3-hydroxy-2-[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]decanoic acid?
The InChIKey is OVBMAWJETJJEFI-HMYVAWBRSA-N. The full InChI is InChI=1S/C16H30O7/c1-3-4-5-6-7-8-10(17)11(16(21)22)15-14(20)13(19)12(18)9(2)23-15/h9-15,17-20H,3-8H2,1-2H3,(H,21,22)/t9-,10?,11?,12-,13+,14+,15+/m0/s1.
What are the key properties of 3-hydroxy-2-[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]decanoic acid?
3-hydroxy-2-[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]decanoic acid has a molecular weight of 334.41 g/mol, XLogP of 0.28, 9 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-hydroxy-2-[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]decanoic acid is sourced from PubChem (CID 22844829), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).