(2S,3R,4S,5S,6S)-2-methoxy-6-[[(2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-methoxyoxan-2-yl]methylsulfonylmethyl]oxane-3,4,5-triol

C14H26O12S — CID 50906897

IUPAC(2S,3R,4S,5S,6S)-2-methoxy-6-[[(2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-methoxyoxan-2-yl]methylsulfonylmethyl]oxane-3,4,5-triol
SMILESCO[C@H]1O[C@H](CS(=O)(=O)C[C@H]2O[C@H](OC)[C@H](O)[C@@H](O)[C@@H]2O)[C@@H](O)[C@H](O)[C@H]1O
InChIInChI=1S/C14H26O12S/c1-23-13-11(19)9(17)7(15)5(25-13)3-27(21,22)4-6-8(16)10(18)12(20)14(24-2)26-6/h5-20H,3-4H2,1-2H3/t5-,6-,7-,8-,9+,10+,11-,12-,13+,14+/m1/s1
InChIKeyXPAUCTZKSHWPRS-JJADVJHASA-N
MW418.42 g/mol
LogP-4.69
Rot. Bonds6

About (2S,3R,4S,5S,6S)-2-methoxy-6-[[(2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-methoxyoxan-2-yl]methylsulfonylmethyl]oxane-3,4,5-triol

(2S,3R,4S,5S,6S)-2-methoxy-6-[[(2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-methoxyoxan-2-yl]methylsulfonylmethyl]oxane-3,4,5-triol (PubChem CID 50906897) has the molecular formula C14H26O12S and a molecular weight of 418.42 g/mol. Its IUPAC name is (2S,3R,4S,5S,6S)-2-methoxy-6-[[(2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-methoxyoxan-2-yl]methylsulfonylmethyl]oxane-3,4,5-triol.

Molecular Properties

Compound Name(2S,3R,4S,5S,6S)-2-methoxy-6-[[(2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-methoxyoxan-2-yl]methylsulfonylmethyl]oxane-3,4,5-triol
PubChem CID50906897
Molecular FormulaC14H26O12S
Molecular Weight418.42 g/mol
Exact Mass418.11
IUPAC Name(2S,3R,4S,5S,6S)-2-methoxy-6-[[(2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-methoxyoxan-2-yl]methylsulfonylmethyl]oxane-3,4,5-triol
SMILESCO[C@H]1O[C@H](CS(=O)(=O)C[C@H]2O[C@H](OC)[C@H](O)[C@@H](O)[C@@H]2O)[C@@H](O)[C@H](O)[C@H]1O
InChIInChI=1S/C14H26O12S/c1-23-13-11(19)9(17)7(15)5(25-13)3-27(21,22)4-6-8(16)10(18)12(20)14(24-2)26-6/h5-20H,3-4H2,1-2H3/t5-,6-,7-,8-,9+,10+,11-,12-,13+,14+/m1/s1
InChIKeyXPAUCTZKSHWPRS-JJADVJHASA-N
XLogP-4.69
TPSA192.44 Ų
H-Bond Donors6
H-Bond Acceptors12
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500418.42
LogP ≤ 5-4.69
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1012

Analyze (2S,3R,4S,5S,6S)-2-methoxy-6-[[(2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-methoxyoxan-2-yl]methylsulfonylmethyl]oxane-3,4,5-triol with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S,3R,4S,5S,6S)-2-methoxy-6-[[(2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-methoxyoxan-2-yl]methylsulfonylmethyl]oxane-3,4,5-triol?
The IUPAC name of (2S,3R,4S,5S,6S)-2-methoxy-6-[[(2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-methoxyoxan-2-yl]methylsulfonylmethyl]oxane-3,4,5-triol (CID 50906897) is (2S,3R,4S,5S,6S)-2-methoxy-6-[[(2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-methoxyoxan-2-yl]methylsulfonylmethyl]oxane-3,4,5-triol.
What is the SMILES notation for (2S,3R,4S,5S,6S)-2-methoxy-6-[[(2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-methoxyoxan-2-yl]methylsulfonylmethyl]oxane-3,4,5-triol?
The canonical SMILES for (2S,3R,4S,5S,6S)-2-methoxy-6-[[(2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-methoxyoxan-2-yl]methylsulfonylmethyl]oxane-3,4,5-triol is CO[C@H]1O[C@H](CS(=O)(=O)C[C@H]2O[C@H](OC)[C@H](O)[C@@H](O)[C@@H]2O)[C@@H](O)[C@H](O)[C@H]1O.
What is the InChIKey of (2S,3R,4S,5S,6S)-2-methoxy-6-[[(2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-methoxyoxan-2-yl]methylsulfonylmethyl]oxane-3,4,5-triol?
The InChIKey is XPAUCTZKSHWPRS-JJADVJHASA-N. The full InChI is InChI=1S/C14H26O12S/c1-23-13-11(19)9(17)7(15)5(25-13)3-27(21,22)4-6-8(16)10(18)12(20)14(24-2)26-6/h5-20H,3-4H2,1-2H3/t5-,6-,7-,8-,9+,10+,11-,12-,13+,14+/m1/s1.
What are the key properties of (2S,3R,4S,5S,6S)-2-methoxy-6-[[(2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-methoxyoxan-2-yl]methylsulfonylmethyl]oxane-3,4,5-triol?
(2S,3R,4S,5S,6S)-2-methoxy-6-[[(2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-methoxyoxan-2-yl]methylsulfonylmethyl]oxane-3,4,5-triol has a molecular weight of 418.42 g/mol, XLogP of -4.69, 6 rotatable bonds, 6 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R,4S,5S,6S)-2-methoxy-6-[[(2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-methoxyoxan-2-yl]methylsulfonylmethyl]oxane-3,4,5-triol is sourced from PubChem (CID 50906897), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).