(2S,3S,4R,5R,6R)-2-(hydroxymethyl)-6-nonan-5-ylthiane-3,4,5-triol

C15H30O4S — CID 57323128

IUPAC(2S,3S,4R,5R,6R)-2-(hydroxymethyl)-6-nonan-5-ylthiane-3,4,5-triol
SMILESCCCCC(CCCC)[C@H]1S[C@@H](CO)[C@@H](O)[C@H](O)[C@H]1O
InChIInChI=1S/C15H30O4S/c1-3-5-7-10(8-6-4-2)15-14(19)13(18)12(17)11(9-16)20-15/h10-19H,3-9H2,1-2H3/t11-,12+,13-,14+,15+/m0/s1
InChIKeyGIAAETDGRHSMBY-XPABHHOTSA-N
MW306.47 g/mol
LogP1.54
Rot. Bonds8

About (2S,3S,4R,5R,6R)-2-(hydroxymethyl)-6-nonan-5-ylthiane-3,4,5-triol

(2S,3S,4R,5R,6R)-2-(hydroxymethyl)-6-nonan-5-ylthiane-3,4,5-triol (PubChem CID 57323128) has the molecular formula C15H30O4S and a molecular weight of 306.47 g/mol. Its IUPAC name is (2S,3S,4R,5R,6R)-2-(hydroxymethyl)-6-nonan-5-ylthiane-3,4,5-triol.

Molecular Properties

Compound Name(2S,3S,4R,5R,6R)-2-(hydroxymethyl)-6-nonan-5-ylthiane-3,4,5-triol
PubChem CID57323128
Molecular FormulaC15H30O4S
Molecular Weight306.47 g/mol
Exact Mass306.19
IUPAC Name(2S,3S,4R,5R,6R)-2-(hydroxymethyl)-6-nonan-5-ylthiane-3,4,5-triol
SMILESCCCCC(CCCC)[C@H]1S[C@@H](CO)[C@@H](O)[C@H](O)[C@H]1O
InChIInChI=1S/C15H30O4S/c1-3-5-7-10(8-6-4-2)15-14(19)13(18)12(17)11(9-16)20-15/h10-19H,3-9H2,1-2H3/t11-,12+,13-,14+,15+/m0/s1
InChIKeyGIAAETDGRHSMBY-XPABHHOTSA-N
XLogP1.54
TPSA80.92 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.47
LogP ≤ 51.54
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (2S,3S,4R,5R,6R)-2-(hydroxymethyl)-6-nonan-5-ylthiane-3,4,5-triol?
The IUPAC name of (2S,3S,4R,5R,6R)-2-(hydroxymethyl)-6-nonan-5-ylthiane-3,4,5-triol (CID 57323128) is (2S,3S,4R,5R,6R)-2-(hydroxymethyl)-6-nonan-5-ylthiane-3,4,5-triol.
What is the SMILES notation for (2S,3S,4R,5R,6R)-2-(hydroxymethyl)-6-nonan-5-ylthiane-3,4,5-triol?
The canonical SMILES for (2S,3S,4R,5R,6R)-2-(hydroxymethyl)-6-nonan-5-ylthiane-3,4,5-triol is CCCCC(CCCC)[C@H]1S[C@@H](CO)[C@@H](O)[C@H](O)[C@H]1O.
What is the InChIKey of (2S,3S,4R,5R,6R)-2-(hydroxymethyl)-6-nonan-5-ylthiane-3,4,5-triol?
The InChIKey is GIAAETDGRHSMBY-XPABHHOTSA-N. The full InChI is InChI=1S/C15H30O4S/c1-3-5-7-10(8-6-4-2)15-14(19)13(18)12(17)11(9-16)20-15/h10-19H,3-9H2,1-2H3/t11-,12+,13-,14+,15+/m0/s1.
What are the key properties of (2S,3S,4R,5R,6R)-2-(hydroxymethyl)-6-nonan-5-ylthiane-3,4,5-triol?
(2S,3S,4R,5R,6R)-2-(hydroxymethyl)-6-nonan-5-ylthiane-3,4,5-triol has a molecular weight of 306.47 g/mol, XLogP of 1.54, 8 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S,4R,5R,6R)-2-(hydroxymethyl)-6-nonan-5-ylthiane-3,4,5-triol is sourced from PubChem (CID 57323128), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).