(2S,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-tetradecoxyoxan-2-olate

C20H39O6- — CID 22209772

IUPAC(2S,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-tetradecoxyoxan-2-olate
SMILESCCCCCCCCCCCCCCO[C@@H]1[C@@H](O)[C@H](O)[C@@H](CO)O[C@@H]1[O-]
InChIInChI=1S/C20H39O6/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-25-19-18(23)17(22)16(15-21)26-20(19)24/h16-23H,2-15H2,1H3/q-1/t16-,17-,18+,19-,20+/m1/s1
InChIKeyUTSNTLYKSHLMMI-OBKDMQGPSA-N
MW375.53 g/mol
LogP1.87
Rot. Bonds15

About (2S,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-tetradecoxyoxan-2-olate

(2S,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-tetradecoxyoxan-2-olate (PubChem CID 22209772) has the molecular formula C20H39O6- and a molecular weight of 375.53 g/mol. Its IUPAC name is (2S,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-tetradecoxyoxan-2-olate.

Molecular Properties

Compound Name(2S,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-tetradecoxyoxan-2-olate
PubChem CID22209772
Molecular FormulaC20H39O6-
Molecular Weight375.53 g/mol
Exact Mass375.28
IUPAC Name(2S,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-tetradecoxyoxan-2-olate
SMILESCCCCCCCCCCCCCCO[C@@H]1[C@@H](O)[C@H](O)[C@@H](CO)O[C@@H]1[O-]
InChIInChI=1S/C20H39O6/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-25-19-18(23)17(22)16(15-21)26-20(19)24/h16-23H,2-15H2,1H3/q-1/t16-,17-,18+,19-,20+/m1/s1
InChIKeyUTSNTLYKSHLMMI-OBKDMQGPSA-N
XLogP1.87
TPSA102.21 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds15
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.53
LogP ≤ 51.87
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

sodium (2S,3R,4S,5R,6R)-3-decoxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-olate
CID 70170934
(3R,4S,5R,6R)-6-(hydroxymethyl)-4-undecoxyoxane-2,3,5-triol
CID 13365350
(2S,3S,4S,5S,6S)-3-butoxy-6-(hydroxymethyl)oxane-2,4,5-triol
CID 146216378
ethane;6-heptoxy-2-(hydroxymethyl)oxane-3,4-diol
CID 144627259
(2R,3R,4S,5R)-2-dodecoxy-5-(hydroxymethyl)oxolane-3,4-diol
CID 101009516
(3S,6R)-2-(hydroxymethyl)-6-octoxyoxane-3,4,5-triol
CID 126757882
(3S,5S,6R)-2-(hydroxymethyl)-6-octadecoxyoxane-3,4,5-triol
CID 121392259
(2R,3S,4S,5R)-2-(hydroxymethyl)-6-pentadecoxyoxane-3,4,5-triol
CID 68555640
(2S,3R,4S,5R,6R)-2-dodecoxy-6-(hydroxymethyl)oxane-3,4,5-triol
CID 11854119
(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

Frequently Asked Questions

What is the IUPAC name of (2S,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-tetradecoxyoxan-2-olate?
The IUPAC name of (2S,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-tetradecoxyoxan-2-olate (CID 22209772) is (2S,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-tetradecoxyoxan-2-olate.
What is the SMILES notation for (2S,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-tetradecoxyoxan-2-olate?
The canonical SMILES for (2S,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-tetradecoxyoxan-2-olate is CCCCCCCCCCCCCCO[C@@H]1[C@@H](O)[C@H](O)[C@@H](CO)O[C@@H]1[O-].
What is the InChIKey of (2S,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-tetradecoxyoxan-2-olate?
The InChIKey is UTSNTLYKSHLMMI-OBKDMQGPSA-N. The full InChI is InChI=1S/C20H39O6/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-25-19-18(23)17(22)16(15-21)26-20(19)24/h16-23H,2-15H2,1H3/q-1/t16-,17-,18+,19-,20+/m1/s1.
What are the key properties of (2S,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-tetradecoxyoxan-2-olate?
(2S,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-tetradecoxyoxan-2-olate has a molecular weight of 375.53 g/mol, XLogP of 1.87, 15 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-tetradecoxyoxan-2-olate is sourced from PubChem (CID 22209772), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).