10-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxydec-2-enoic acid

C16H28O8 — CID 163015649

IUPAC10-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxydec-2-enoic acid
SMILESO=C(O)C=CCCCCCCCOC1OC(CO)C(O)C(O)C1O
InChIInChI=1S/C16H28O8/c17-10-11-13(20)14(21)15(22)16(24-11)23-9-7-5-3-1-2-4-6-8-12(18)19/h6,8,11,13-17,20-22H,1-5,7,9-10H2,(H,18,19)
InChIKeyQYNWESBWDKZIQP-UHFFFAOYSA-N
MW348.39 g/mol
LogP-0.22
Rot. Bonds11

About 10-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxydec-2-enoic acid

10-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxydec-2-enoic acid (PubChem CID 163015649) has the molecular formula C16H28O8 and a molecular weight of 348.39 g/mol. Its IUPAC name is 10-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxydec-2-enoic acid.

Molecular Properties

Compound Name10-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxydec-2-enoic acid
PubChem CID163015649
Molecular FormulaC16H28O8
Molecular Weight348.39 g/mol
Exact Mass348.18
IUPAC Name10-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxydec-2-enoic acid
SMILESO=C(O)C=CCCCCCCCOC1OC(CO)C(O)C(O)C1O
InChIInChI=1S/C16H28O8/c17-10-11-13(20)14(21)15(22)16(24-11)23-9-7-5-3-1-2-4-6-8-12(18)19/h6,8,11,13-17,20-22H,1-5,7,9-10H2,(H,18,19)
InChIKeyQYNWESBWDKZIQP-UHFFFAOYSA-N
XLogP-0.22
TPSA136.68 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.39
LogP ≤ 5-0.22
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

2-(hydroxymethyl)-6-[(Z)-octadec-9-enoxy]oxane-3,4,5-triol
CID 70957862
5-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentanethial
CID 87574823
4-[(2R,3S,5R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybutanoic acid
CID 118348546
4-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybutanoic acid
CID 54212773
(2R,3S,4S,5S,6S)-2-(hydroxymethyl)-6-nonoxyoxane-3,4,5-triol
CID 67410580
(3R,4S,5R,6R)-2-decoxy-6-(hydroxymethyl)oxane-3,4,5-triol
CID 22879297
(2R,3S,4S,5R,6S)-2-(hydroxymethyl)-6-octadecoxyoxane-3,4,5-triol
CID 54350959
(2R,3R,4R,5R,6R)-2-(hydroxymethyl)-6-octoxyoxane-3,4,5-triol
CID 67412174
(2S,3R,4S,5R,6R)-2-dodecoxy-6-(hydroxymethyl)oxane-3,4,5-triol
CID 11854119
(3R,4R,5R,6R)-2-hexoxy-6-(hydroxymethyl)oxane-3,4,5-triol
CID 12986433
(2R,3R,4S,5S,6R)-2-heptadecoxy-6-(hydroxymethyl)oxane-3,4,5-triol
CID 98052270
(2R,3R,4R,5R,6R)-2-hexoxy-6-(hydroxymethyl)oxane-3,4,5-triol
CID 67411650

Frequently Asked Questions

What is the IUPAC name of 10-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxydec-2-enoic acid?
The IUPAC name of 10-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxydec-2-enoic acid (CID 163015649) is 10-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxydec-2-enoic acid.
What is the SMILES notation for 10-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxydec-2-enoic acid?
The canonical SMILES for 10-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxydec-2-enoic acid is O=C(O)C=CCCCCCCCOC1OC(CO)C(O)C(O)C1O.
What is the InChIKey of 10-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxydec-2-enoic acid?
The InChIKey is QYNWESBWDKZIQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H28O8/c17-10-11-13(20)14(21)15(22)16(24-11)23-9-7-5-3-1-2-4-6-8-12(18)19/h6,8,11,13-17,20-22H,1-5,7,9-10H2,(H,18,19).
What are the key properties of 10-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxydec-2-enoic acid?
10-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxydec-2-enoic acid has a molecular weight of 348.39 g/mol, XLogP of -0.22, 11 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 10-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxydec-2-enoic acid is sourced from PubChem (CID 163015649), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).