(2R,3S,4R,5R)-2,3,4,5,6-pentahydroxy-1-[(2R,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanoyl]sulfinylhexan-1-one

C12H22O13S — CID 87663606

IUPAC(2R,3S,4R,5R)-2,3,4,5,6-pentahydroxy-1-[(2R,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanoyl]sulfinylhexan-1-one
SMILESO=C([C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO)S(=O)C(=O)[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO
InChIInChI=1S/C12H22O13S/c13-1-3(15)5(17)7(19)9(21)11(23)26(25)12(24)10(22)8(20)6(18)4(16)2-14/h3-10,13-22H,1-2H2/t3-,4-,5-,6-,7+,8+,9-,10-/m1/s1
InChIKeyIUBNDYDFHJUUMI-VCGUZZPXSA-N
MW406.36 g/mol
LogP-7.34
Rot. Bonds10

About (2R,3S,4R,5R)-2,3,4,5,6-pentahydroxy-1-[(2R,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanoyl]sulfinylhexan-1-one

(2R,3S,4R,5R)-2,3,4,5,6-pentahydroxy-1-[(2R,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanoyl]sulfinylhexan-1-one (PubChem CID 87663606) has the molecular formula C12H22O13S and a molecular weight of 406.36 g/mol. Its IUPAC name is (2R,3S,4R,5R)-2,3,4,5,6-pentahydroxy-1-[(2R,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanoyl]sulfinylhexan-1-one.

Molecular Properties

Compound Name(2R,3S,4R,5R)-2,3,4,5,6-pentahydroxy-1-[(2R,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanoyl]sulfinylhexan-1-one
PubChem CID87663606
Molecular FormulaC12H22O13S
Molecular Weight406.36 g/mol
Exact Mass406.08
IUPAC Name(2R,3S,4R,5R)-2,3,4,5,6-pentahydroxy-1-[(2R,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanoyl]sulfinylhexan-1-one
SMILESO=C([C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO)S(=O)C(=O)[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO
InChIInChI=1S/C12H22O13S/c13-1-3(15)5(17)7(19)9(21)11(23)26(25)12(24)10(22)8(20)6(18)4(16)2-14/h3-10,13-22H,1-2H2/t3-,4-,5-,6-,7+,8+,9-,10-/m1/s1
InChIKeyIUBNDYDFHJUUMI-VCGUZZPXSA-N
XLogP-7.34
TPSA253.51 Ų
H-Bond Donors10
H-Bond Acceptors13
Rotatable Bonds10
Heavy Atoms26
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500406.36
LogP ≤ 5-7.34
H-Bond Donors ≤ 510
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

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

Analyze (2R,3S,4R,5R)-2,3,4,5,6-pentahydroxy-1-[(2R,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanoyl]sulfinylhexan-1-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2R,3S,4R,5R)-2,3,4,5,6-pentahydroxy-1-[(2R,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanoyl]sulfinylhexan-1-one?
The IUPAC name of (2R,3S,4R,5R)-2,3,4,5,6-pentahydroxy-1-[(2R,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanoyl]sulfinylhexan-1-one (CID 87663606) is (2R,3S,4R,5R)-2,3,4,5,6-pentahydroxy-1-[(2R,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanoyl]sulfinylhexan-1-one.
What is the SMILES notation for (2R,3S,4R,5R)-2,3,4,5,6-pentahydroxy-1-[(2R,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanoyl]sulfinylhexan-1-one?
The canonical SMILES for (2R,3S,4R,5R)-2,3,4,5,6-pentahydroxy-1-[(2R,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanoyl]sulfinylhexan-1-one is O=C([C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO)S(=O)C(=O)[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO.
What is the InChIKey of (2R,3S,4R,5R)-2,3,4,5,6-pentahydroxy-1-[(2R,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanoyl]sulfinylhexan-1-one?
The InChIKey is IUBNDYDFHJUUMI-VCGUZZPXSA-N. The full InChI is InChI=1S/C12H22O13S/c13-1-3(15)5(17)7(19)9(21)11(23)26(25)12(24)10(22)8(20)6(18)4(16)2-14/h3-10,13-22H,1-2H2/t3-,4-,5-,6-,7+,8+,9-,10-/m1/s1.
What are the key properties of (2R,3S,4R,5R)-2,3,4,5,6-pentahydroxy-1-[(2R,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanoyl]sulfinylhexan-1-one?
(2R,3S,4R,5R)-2,3,4,5,6-pentahydroxy-1-[(2R,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanoyl]sulfinylhexan-1-one has a molecular weight of 406.36 g/mol, XLogP of -7.34, 10 rotatable bonds, 10 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3S,4R,5R)-2,3,4,5,6-pentahydroxy-1-[(2R,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanoyl]sulfinylhexan-1-one is sourced from PubChem (CID 87663606), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).