methyl (3R)-3-[3-hydroxy-6-[(2-methoxyphenyl)sulfanylmethyl]-4-oxopyran-2-yl]-3-(3-hydroxyphenyl)propanoate

C23H22O7S — CID 97045958

IUPACmethyl (3R)-3-[3-hydroxy-6-[(2-methoxyphenyl)sulfanylmethyl]-4-oxopyran-2-yl]-3-(3-hydroxyphenyl)propanoate
SMILESCOC(=O)C[C@H](c1cccc(O)c1)c1oc(CSc2ccccc2OC)cc(=O)c1O
InChIInChI=1S/C23H22O7S/c1-28-19-8-3-4-9-20(19)31-13-16-11-18(25)22(27)23(30-16)17(12-21(26)29-2)14-6-5-7-15(24)10-14/h3-11,17,24,27H,12-13H2,1-2H3/t17-/m1/s1
InChIKeyUPRLPYYOGCMLLC-QGZVFWFLSA-N
MW442.49 g/mol
LogP4.05
Rot. Bonds8

About methyl (3R)-3-[3-hydroxy-6-[(2-methoxyphenyl)sulfanylmethyl]-4-oxopyran-2-yl]-3-(3-hydroxyphenyl)propanoate

methyl (3R)-3-[3-hydroxy-6-[(2-methoxyphenyl)sulfanylmethyl]-4-oxopyran-2-yl]-3-(3-hydroxyphenyl)propanoate (PubChem CID 97045958) has the molecular formula C23H22O7S and a molecular weight of 442.49 g/mol. Its IUPAC name is methyl (3R)-3-[3-hydroxy-6-[(2-methoxyphenyl)sulfanylmethyl]-4-oxopyran-2-yl]-3-(3-hydroxyphenyl)propanoate.

Molecular Properties

Compound Namemethyl (3R)-3-[3-hydroxy-6-[(2-methoxyphenyl)sulfanylmethyl]-4-oxopyran-2-yl]-3-(3-hydroxyphenyl)propanoate
PubChem CID97045958
Molecular FormulaC23H22O7S
Molecular Weight442.49 g/mol
Exact Mass442.11
IUPAC Namemethyl (3R)-3-[3-hydroxy-6-[(2-methoxyphenyl)sulfanylmethyl]-4-oxopyran-2-yl]-3-(3-hydroxyphenyl)propanoate
SMILESCOC(=O)C[C@H](c1cccc(O)c1)c1oc(CSc2ccccc2OC)cc(=O)c1O
InChIInChI=1S/C23H22O7S/c1-28-19-8-3-4-9-20(19)31-13-16-11-18(25)22(27)23(30-16)17(12-21(26)29-2)14-6-5-7-15(24)10-14/h3-11,17,24,27H,12-13H2,1-2H3/t17-/m1/s1
InChIKeyUPRLPYYOGCMLLC-QGZVFWFLSA-N
XLogP4.05
TPSA106.20 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.49
LogP ≤ 54.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of methyl (3R)-3-[3-hydroxy-6-[(2-methoxyphenyl)sulfanylmethyl]-4-oxopyran-2-yl]-3-(3-hydroxyphenyl)propanoate?
The IUPAC name of methyl (3R)-3-[3-hydroxy-6-[(2-methoxyphenyl)sulfanylmethyl]-4-oxopyran-2-yl]-3-(3-hydroxyphenyl)propanoate (CID 97045958) is methyl (3R)-3-[3-hydroxy-6-[(2-methoxyphenyl)sulfanylmethyl]-4-oxopyran-2-yl]-3-(3-hydroxyphenyl)propanoate.
What is the SMILES notation for methyl (3R)-3-[3-hydroxy-6-[(2-methoxyphenyl)sulfanylmethyl]-4-oxopyran-2-yl]-3-(3-hydroxyphenyl)propanoate?
The canonical SMILES for methyl (3R)-3-[3-hydroxy-6-[(2-methoxyphenyl)sulfanylmethyl]-4-oxopyran-2-yl]-3-(3-hydroxyphenyl)propanoate is COC(=O)C[C@H](c1cccc(O)c1)c1oc(CSc2ccccc2OC)cc(=O)c1O.
What is the InChIKey of methyl (3R)-3-[3-hydroxy-6-[(2-methoxyphenyl)sulfanylmethyl]-4-oxopyran-2-yl]-3-(3-hydroxyphenyl)propanoate?
The InChIKey is UPRLPYYOGCMLLC-QGZVFWFLSA-N. The full InChI is InChI=1S/C23H22O7S/c1-28-19-8-3-4-9-20(19)31-13-16-11-18(25)22(27)23(30-16)17(12-21(26)29-2)14-6-5-7-15(24)10-14/h3-11,17,24,27H,12-13H2,1-2H3/t17-/m1/s1.
What are the key properties of methyl (3R)-3-[3-hydroxy-6-[(2-methoxyphenyl)sulfanylmethyl]-4-oxopyran-2-yl]-3-(3-hydroxyphenyl)propanoate?
methyl (3R)-3-[3-hydroxy-6-[(2-methoxyphenyl)sulfanylmethyl]-4-oxopyran-2-yl]-3-(3-hydroxyphenyl)propanoate has a molecular weight of 442.49 g/mol, XLogP of 4.05, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (3R)-3-[3-hydroxy-6-[(2-methoxyphenyl)sulfanylmethyl]-4-oxopyran-2-yl]-3-(3-hydroxyphenyl)propanoate is sourced from PubChem (CID 97045958), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).