2-phenyl-2-[[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-methoxyoxan-2-yl]methylsulfanyl]acetic acid

C15H20O7S — CID 71449043

IUPAC2-phenyl-2-[[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-methoxyoxan-2-yl]methylsulfanyl]acetic acid
SMILESCO[C@@H]1O[C@@H](CSC(C(=O)O)c2ccccc2)[C@@H](O)[C@H](O)[C@@H]1O
InChIInChI=1S/C15H20O7S/c1-21-15-12(18)11(17)10(16)9(22-15)7-23-13(14(19)20)8-5-3-2-4-6-8/h2-6,9-13,15-18H,7H2,1H3,(H,19,20)/t9-,10+,11-,12-,13?,15+/m0/s1
InChIKeyVBLYGXOHYUYCDZ-OXEYGOSQSA-N
MW344.39 g/mol
LogP-0.00
Rot. Bonds6

About 2-phenyl-2-[[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-methoxyoxan-2-yl]methylsulfanyl]acetic acid

2-phenyl-2-[[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-methoxyoxan-2-yl]methylsulfanyl]acetic acid (PubChem CID 71449043) has the molecular formula C15H20O7S and a molecular weight of 344.39 g/mol. Its IUPAC name is 2-phenyl-2-[[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-methoxyoxan-2-yl]methylsulfanyl]acetic acid.

Molecular Properties

Compound Name2-phenyl-2-[[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-methoxyoxan-2-yl]methylsulfanyl]acetic acid
PubChem CID71449043
Molecular FormulaC15H20O7S
Molecular Weight344.39 g/mol
Exact Mass344.09
IUPAC Name2-phenyl-2-[[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-methoxyoxan-2-yl]methylsulfanyl]acetic acid
SMILESCO[C@@H]1O[C@@H](CSC(C(=O)O)c2ccccc2)[C@@H](O)[C@H](O)[C@@H]1O
InChIInChI=1S/C15H20O7S/c1-21-15-12(18)11(17)10(16)9(22-15)7-23-13(14(19)20)8-5-3-2-4-6-8/h2-6,9-13,15-18H,7H2,1H3,(H,19,20)/t9-,10+,11-,12-,13?,15+/m0/s1
InChIKeyVBLYGXOHYUYCDZ-OXEYGOSQSA-N
XLogP-0.00
TPSA116.45 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.39
LogP ≤ 5-0.00
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-phenyl-2-[[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-methoxyoxan-2-yl]methylsulfanyl]acetic acid?
The IUPAC name of 2-phenyl-2-[[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-methoxyoxan-2-yl]methylsulfanyl]acetic acid (CID 71449043) is 2-phenyl-2-[[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-methoxyoxan-2-yl]methylsulfanyl]acetic acid.
What is the SMILES notation for 2-phenyl-2-[[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-methoxyoxan-2-yl]methylsulfanyl]acetic acid?
The canonical SMILES for 2-phenyl-2-[[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-methoxyoxan-2-yl]methylsulfanyl]acetic acid is CO[C@@H]1O[C@@H](CSC(C(=O)O)c2ccccc2)[C@@H](O)[C@H](O)[C@@H]1O.
What is the InChIKey of 2-phenyl-2-[[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-methoxyoxan-2-yl]methylsulfanyl]acetic acid?
The InChIKey is VBLYGXOHYUYCDZ-OXEYGOSQSA-N. The full InChI is InChI=1S/C15H20O7S/c1-21-15-12(18)11(17)10(16)9(22-15)7-23-13(14(19)20)8-5-3-2-4-6-8/h2-6,9-13,15-18H,7H2,1H3,(H,19,20)/t9-,10+,11-,12-,13?,15+/m0/s1.
What are the key properties of 2-phenyl-2-[[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-methoxyoxan-2-yl]methylsulfanyl]acetic acid?
2-phenyl-2-[[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-methoxyoxan-2-yl]methylsulfanyl]acetic acid has a molecular weight of 344.39 g/mol, XLogP of -0.00, 6 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-phenyl-2-[[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-methoxyoxan-2-yl]methylsulfanyl]acetic acid is sourced from PubChem (CID 71449043), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).