(3R,6S)-2-(hydroxymethyl)-6-[(3S,6R)-4,5,6-trihydroxy-2-(hydroxymethyl)oxan-3-yl]sulfanyloxane-3,4,5-triol

C12H22O10S — CID 134833514

IUPAC(3R,6S)-2-(hydroxymethyl)-6-[(3S,6R)-4,5,6-trihydroxy-2-(hydroxymethyl)oxan-3-yl]sulfanyloxane-3,4,5-triol
SMILESOCC1O[C@@H](S[C@@H]2C(CO)O[C@@H](O)C(O)C2O)C(O)C(O)[C@H]1O
InChIInChI=1S/C12H22O10S/c13-1-3-5(15)6(16)9(19)12(22-3)23-10-4(2-14)21-11(20)8(18)7(10)17/h3-20H,1-2H2/t3?,4?,5-,6?,7?,8?,9?,10+,11+,12-/m0/s1
InChIKeyVDQIIPZYLPYPNM-NCCDLAGHSA-N
MW358.37 g/mol
LogP-4.68
Rot. Bonds4

About (3R,6S)-2-(hydroxymethyl)-6-[(3S,6R)-4,5,6-trihydroxy-2-(hydroxymethyl)oxan-3-yl]sulfanyloxane-3,4,5-triol

(3R,6S)-2-(hydroxymethyl)-6-[(3S,6R)-4,5,6-trihydroxy-2-(hydroxymethyl)oxan-3-yl]sulfanyloxane-3,4,5-triol (PubChem CID 134833514) has the molecular formula C12H22O10S and a molecular weight of 358.37 g/mol. Its IUPAC name is (3R,6S)-2-(hydroxymethyl)-6-[(3S,6R)-4,5,6-trihydroxy-2-(hydroxymethyl)oxan-3-yl]sulfanyloxane-3,4,5-triol.

Molecular Properties

Compound Name(3R,6S)-2-(hydroxymethyl)-6-[(3S,6R)-4,5,6-trihydroxy-2-(hydroxymethyl)oxan-3-yl]sulfanyloxane-3,4,5-triol
PubChem CID134833514
Molecular FormulaC12H22O10S
Molecular Weight358.37 g/mol
Exact Mass358.09
IUPAC Name(3R,6S)-2-(hydroxymethyl)-6-[(3S,6R)-4,5,6-trihydroxy-2-(hydroxymethyl)oxan-3-yl]sulfanyloxane-3,4,5-triol
SMILESOCC1O[C@@H](S[C@@H]2C(CO)O[C@@H](O)C(O)C2O)C(O)C(O)[C@H]1O
InChIInChI=1S/C12H22O10S/c13-1-3-5(15)6(16)9(19)12(22-3)23-10-4(2-14)21-11(20)8(18)7(10)17/h3-20H,1-2H2/t3?,4?,5-,6?,7?,8?,9?,10+,11+,12-/m0/s1
InChIKeyVDQIIPZYLPYPNM-NCCDLAGHSA-N
XLogP-4.68
TPSA180.30 Ų
H-Bond Donors8
H-Bond Acceptors11
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500358.37
LogP ≤ 5-4.68
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1011

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Frequently Asked Questions

What is the IUPAC name of (3R,6S)-2-(hydroxymethyl)-6-[(3S,6R)-4,5,6-trihydroxy-2-(hydroxymethyl)oxan-3-yl]sulfanyloxane-3,4,5-triol?
The IUPAC name of (3R,6S)-2-(hydroxymethyl)-6-[(3S,6R)-4,5,6-trihydroxy-2-(hydroxymethyl)oxan-3-yl]sulfanyloxane-3,4,5-triol (CID 134833514) is (3R,6S)-2-(hydroxymethyl)-6-[(3S,6R)-4,5,6-trihydroxy-2-(hydroxymethyl)oxan-3-yl]sulfanyloxane-3,4,5-triol.
What is the SMILES notation for (3R,6S)-2-(hydroxymethyl)-6-[(3S,6R)-4,5,6-trihydroxy-2-(hydroxymethyl)oxan-3-yl]sulfanyloxane-3,4,5-triol?
The canonical SMILES for (3R,6S)-2-(hydroxymethyl)-6-[(3S,6R)-4,5,6-trihydroxy-2-(hydroxymethyl)oxan-3-yl]sulfanyloxane-3,4,5-triol is OCC1O[C@@H](S[C@@H]2C(CO)O[C@@H](O)C(O)C2O)C(O)C(O)[C@H]1O.
What is the InChIKey of (3R,6S)-2-(hydroxymethyl)-6-[(3S,6R)-4,5,6-trihydroxy-2-(hydroxymethyl)oxan-3-yl]sulfanyloxane-3,4,5-triol?
The InChIKey is VDQIIPZYLPYPNM-NCCDLAGHSA-N. The full InChI is InChI=1S/C12H22O10S/c13-1-3-5(15)6(16)9(19)12(22-3)23-10-4(2-14)21-11(20)8(18)7(10)17/h3-20H,1-2H2/t3?,4?,5-,6?,7?,8?,9?,10+,11+,12-/m0/s1.
What are the key properties of (3R,6S)-2-(hydroxymethyl)-6-[(3S,6R)-4,5,6-trihydroxy-2-(hydroxymethyl)oxan-3-yl]sulfanyloxane-3,4,5-triol?
(3R,6S)-2-(hydroxymethyl)-6-[(3S,6R)-4,5,6-trihydroxy-2-(hydroxymethyl)oxan-3-yl]sulfanyloxane-3,4,5-triol has a molecular weight of 358.37 g/mol, XLogP of -4.68, 4 rotatable bonds, 8 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,6S)-2-(hydroxymethyl)-6-[(3S,6R)-4,5,6-trihydroxy-2-(hydroxymethyl)oxan-3-yl]sulfanyloxane-3,4,5-triol is sourced from PubChem (CID 134833514), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).