(3S,4S,5S,6R)-2-heptoxy-3,4,5-trihydroxy-6-(hydroxymethyl)oxane-3-sulfonic acid

C13H26O9S — CID 174509810

IUPAC(3S,4S,5S,6R)-2-heptoxy-3,4,5-trihydroxy-6-(hydroxymethyl)oxane-3-sulfonic acid
SMILESCCCCCCCOC1O[C@H](CO)[C@@H](O)[C@H](O)[C@]1(O)S(=O)(=O)O
InChIInChI=1S/C13H26O9S/c1-2-3-4-5-6-7-21-12-13(17,23(18,19)20)11(16)10(15)9(8-14)22-12/h9-12,14-17H,2-8H2,1H3,(H,18,19,20)/t9-,10-,11+,12?,13+/m1/s1
InChIKeyUIEQAUZALHMCHO-VKYHIEHISA-N
MW358.41 g/mol
LogP-1.01
Rot. Bonds9

About (3S,4S,5S,6R)-2-heptoxy-3,4,5-trihydroxy-6-(hydroxymethyl)oxane-3-sulfonic acid

(3S,4S,5S,6R)-2-heptoxy-3,4,5-trihydroxy-6-(hydroxymethyl)oxane-3-sulfonic acid (PubChem CID 174509810) has the molecular formula C13H26O9S and a molecular weight of 358.41 g/mol. Its IUPAC name is (3S,4S,5S,6R)-2-heptoxy-3,4,5-trihydroxy-6-(hydroxymethyl)oxane-3-sulfonic acid.

Molecular Properties

Compound Name(3S,4S,5S,6R)-2-heptoxy-3,4,5-trihydroxy-6-(hydroxymethyl)oxane-3-sulfonic acid
PubChem CID174509810
Molecular FormulaC13H26O9S
Molecular Weight358.41 g/mol
Exact Mass358.13
IUPAC Name(3S,4S,5S,6R)-2-heptoxy-3,4,5-trihydroxy-6-(hydroxymethyl)oxane-3-sulfonic acid
SMILESCCCCCCCOC1O[C@H](CO)[C@@H](O)[C@H](O)[C@]1(O)S(=O)(=O)O
InChIInChI=1S/C13H26O9S/c1-2-3-4-5-6-7-21-12-13(17,23(18,19)20)11(16)10(15)9(8-14)22-12/h9-12,14-17H,2-8H2,1H3,(H,18,19,20)/t9-,10-,11+,12?,13+/m1/s1
InChIKeyUIEQAUZALHMCHO-VKYHIEHISA-N
XLogP-1.01
TPSA153.75 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.41
LogP ≤ 5-1.01
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

(2S,3S,4S,5S,6R)-6-(hydroxymethyl)-3-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-2-[2-(2-undecoxyethoxy)ethoxy]oxane-3,4,5-triol
CID 90791680
(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
(2R,3R,4R,5R,6R)-2-(hydroxymethyl)-6-octoxyoxane-3,4,5-triol
CID 67412174
(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
2-decoxy-5-(hydroxymethyl)oxolane-3,4-diol
CID 77183328
(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

Frequently Asked Questions

What is the IUPAC name of (3S,4S,5S,6R)-2-heptoxy-3,4,5-trihydroxy-6-(hydroxymethyl)oxane-3-sulfonic acid?
The IUPAC name of (3S,4S,5S,6R)-2-heptoxy-3,4,5-trihydroxy-6-(hydroxymethyl)oxane-3-sulfonic acid (CID 174509810) is (3S,4S,5S,6R)-2-heptoxy-3,4,5-trihydroxy-6-(hydroxymethyl)oxane-3-sulfonic acid.
What is the SMILES notation for (3S,4S,5S,6R)-2-heptoxy-3,4,5-trihydroxy-6-(hydroxymethyl)oxane-3-sulfonic acid?
The canonical SMILES for (3S,4S,5S,6R)-2-heptoxy-3,4,5-trihydroxy-6-(hydroxymethyl)oxane-3-sulfonic acid is CCCCCCCOC1O[C@H](CO)[C@@H](O)[C@H](O)[C@]1(O)S(=O)(=O)O.
What is the InChIKey of (3S,4S,5S,6R)-2-heptoxy-3,4,5-trihydroxy-6-(hydroxymethyl)oxane-3-sulfonic acid?
The InChIKey is UIEQAUZALHMCHO-VKYHIEHISA-N. The full InChI is InChI=1S/C13H26O9S/c1-2-3-4-5-6-7-21-12-13(17,23(18,19)20)11(16)10(15)9(8-14)22-12/h9-12,14-17H,2-8H2,1H3,(H,18,19,20)/t9-,10-,11+,12?,13+/m1/s1.
What are the key properties of (3S,4S,5S,6R)-2-heptoxy-3,4,5-trihydroxy-6-(hydroxymethyl)oxane-3-sulfonic acid?
(3S,4S,5S,6R)-2-heptoxy-3,4,5-trihydroxy-6-(hydroxymethyl)oxane-3-sulfonic acid has a molecular weight of 358.41 g/mol, XLogP of -1.01, 9 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4S,5S,6R)-2-heptoxy-3,4,5-trihydroxy-6-(hydroxymethyl)oxane-3-sulfonic acid is sourced from PubChem (CID 174509810), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).