2-heptyl-6-(hydroxymethyl)-5-sulfanyloxane-2,3,4-triol

C13H26O5S — CID 91406796

IUPAC2-heptyl-6-(hydroxymethyl)-5-sulfanyloxane-2,3,4-triol
SMILESCCCCCCCC1(O)OC(CO)C(S)C(O)C1O
InChIInChI=1S/C13H26O5S/c1-2-3-4-5-6-7-13(17)12(16)10(15)11(19)9(8-14)18-13/h9-12,14-17,19H,2-8H2,1H3
InChIKeyHLIOPORYMUJIFO-UHFFFAOYSA-N
MW294.41 g/mol
LogP0.45
Rot. Bonds7

About 2-heptyl-6-(hydroxymethyl)-5-sulfanyloxane-2,3,4-triol

2-heptyl-6-(hydroxymethyl)-5-sulfanyloxane-2,3,4-triol (PubChem CID 91406796) has the molecular formula C13H26O5S and a molecular weight of 294.41 g/mol. Its IUPAC name is 2-heptyl-6-(hydroxymethyl)-5-sulfanyloxane-2,3,4-triol.

Molecular Properties

Compound Name2-heptyl-6-(hydroxymethyl)-5-sulfanyloxane-2,3,4-triol
PubChem CID91406796
Molecular FormulaC13H26O5S
Molecular Weight294.41 g/mol
Exact Mass294.15
IUPAC Name2-heptyl-6-(hydroxymethyl)-5-sulfanyloxane-2,3,4-triol
SMILESCCCCCCCC1(O)OC(CO)C(S)C(O)C1O
InChIInChI=1S/C13H26O5S/c1-2-3-4-5-6-7-13(17)12(16)10(15)11(19)9(8-14)18-13/h9-12,14-17,19H,2-8H2,1H3
InChIKeyHLIOPORYMUJIFO-UHFFFAOYSA-N
XLogP0.45
TPSA90.15 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.41
LogP ≤ 50.45
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

(3R,4S,5S,6R)-6-(hydroxymethyl)-2-nonyloxane-2,3,4,5-tetrol
CID 141242190
(2S,3R,4S,5S,6R)-2-butyl-6-(hydroxymethyl)oxane-2,3,4,5-tetrol
CID 152616665
(2R,3R,4S,5S)-2-decyl-5-[(1R)-1,2-dihydroxyethyl]oxolane-2,3,4-triol
CID 57025902
1-[(2S,3S,4S,5S,6R)-2,3,4,5-tetrahydroxy-6-(hydroxymethyl)oxan-2-yl]hexadecan-2-one
CID 70125654
1-[(2R,3R,4S,5R,6R)-2,3,4,5-tetrahydroxy-6-(hydroxymethyl)oxan-2-yl]tridecan-2-one
CID 70128067
1-[(2R,3R,4S,5R,6R)-2,3,4,5-tetrahydroxy-6-(hydroxymethyl)oxan-2-yl]dodecan-2-one
CID 70126820
1-[(2S,3R,4S,5R,6R)-2,3,4,5-tetrahydroxy-6-(hydroxymethyl)oxan-2-yl]nonadecan-2-one
CID 70126177
(2R,3R,4R,5S,6R)-3-amino-6-(hydroxymethyl)-2-[(Z)-octadec-9-enyl]oxane-2,4,5-triol
CID 70149269
(2S)-2-[(2R,3R,4R,5S)-5-hexyl-3,4,5-trihydroxyoxolan-2-yl]-2-hydroxyacetic acid
CID 54261459
N-[(3R,4R,5S,6R)-2,4,5-trihydroxy-6-(hydroxymethyl)-2-pentyloxan-3-yl]acetamide
CID 150363808
(3R,4S,5R)-2-(3-deuteriopropyl)-5-(hydroxymethyl)oxolane-2,3,4-triol
CID 141035532
(3R,4R,5S,6R)-3-amino-3-heptyl-6-(hydroxymethyl)-2-methyloxane-2,4,5-triol
CID 151026120

Frequently Asked Questions

What is the IUPAC name of 2-heptyl-6-(hydroxymethyl)-5-sulfanyloxane-2,3,4-triol?
The IUPAC name of 2-heptyl-6-(hydroxymethyl)-5-sulfanyloxane-2,3,4-triol (CID 91406796) is 2-heptyl-6-(hydroxymethyl)-5-sulfanyloxane-2,3,4-triol.
What is the SMILES notation for 2-heptyl-6-(hydroxymethyl)-5-sulfanyloxane-2,3,4-triol?
The canonical SMILES for 2-heptyl-6-(hydroxymethyl)-5-sulfanyloxane-2,3,4-triol is CCCCCCCC1(O)OC(CO)C(S)C(O)C1O.
What is the InChIKey of 2-heptyl-6-(hydroxymethyl)-5-sulfanyloxane-2,3,4-triol?
The InChIKey is HLIOPORYMUJIFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H26O5S/c1-2-3-4-5-6-7-13(17)12(16)10(15)11(19)9(8-14)18-13/h9-12,14-17,19H,2-8H2,1H3.
What are the key properties of 2-heptyl-6-(hydroxymethyl)-5-sulfanyloxane-2,3,4-triol?
2-heptyl-6-(hydroxymethyl)-5-sulfanyloxane-2,3,4-triol has a molecular weight of 294.41 g/mol, XLogP of 0.45, 7 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-heptyl-6-(hydroxymethyl)-5-sulfanyloxane-2,3,4-triol is sourced from PubChem (CID 91406796), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).