(2S)-5-hydroxy-2-[2-hydroxy-6-[(2S,3R,4S,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]-7-methoxy-2,3-dihydrochromen-4-one

C22H24O11 — CID 163075552

About (2S)-5-hydroxy-2-[2-hydroxy-6-[(2S,3R,4S,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]-7-methoxy-2,3-dihydrochromen-4-one

(2S)-5-hydroxy-2-[2-hydroxy-6-[(2S,3R,4S,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]-7-methoxy-2,3-dihydrochromen-4-one (PubChem CID 163075552) has the molecular formula C22H24O11 and a molecular weight of 464.42 g/mol. Its IUPAC name is (2S)-5-hydroxy-2-[2-hydroxy-6-[(2S,3R,4S,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]-7-methoxy-2,3-dihydrochromen-4-one.

Molecular Properties

• Compound Name: (2S)-5-hydroxy-2-[2-hydroxy-6-[(2S,3R,4S,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]-7-methoxy-2,3-dihydrochromen-4-one
• PubChem CID: 163075552
• Molecular Formula: C22H24O11
• Molecular Weight: 464.42 g/mol
• Exact Mass: 464.13
• IUPAC Name: (2S)-5-hydroxy-2-[2-hydroxy-6-[(2S,3R,4S,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]-7-methoxy-2,3-dihydrochromen-4-one
• SMILES: COc1cc(O)c2c(c1)O[C@H](c1c(O)cccc1O[C@@H]1O[C@@H](CO)[C@@H](O)[C@H](O)[C@H]1O)CC2=O
• InChI: InChI=1S/C22H24O11/c1-30-9-5-11(25)17-12(26)7-15(31-14(17)6-9)18-10(24)3-2-4-13(18)32-22-21(29)20(28)19(27)16(8-23)33-22/h2-6,15-16,19-25,27-29H,7-8H2,1H3/t15-,16-,19+,20-,21+,22+/m0/s1
• InChIKey: KOBUGDLTCAJTND-CPCIYWDDSA-N
• XLogP: -0.01
• TPSA: 175.37 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 11
• Rotatable Bonds: 5
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	464.42
LogP ≤ 5	-0.01
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of (2S)-5-hydroxy-2-[2-hydroxy-6-[(2S,3R,4S,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]-7-methoxy-2,3-dihydrochromen-4-one?

The IUPAC name of (2S)-5-hydroxy-2-[2-hydroxy-6-[(2S,3R,4S,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]-7-methoxy-2,3-dihydrochromen-4-one (CID 163075552) is (2S)-5-hydroxy-2-[2-hydroxy-6-[(2S,3R,4S,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]-7-methoxy-2,3-dihydrochromen-4-one.

What is the SMILES notation for (2S)-5-hydroxy-2-[2-hydroxy-6-[(2S,3R,4S,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]-7-methoxy-2,3-dihydrochromen-4-one?

The canonical SMILES for (2S)-5-hydroxy-2-[2-hydroxy-6-[(2S,3R,4S,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]-7-methoxy-2,3-dihydrochromen-4-one is COc1cc(O)c2c(c1)O[C@H](c1c(O)cccc1O[C@@H]1O[C@@H](CO)[C@@H](O)[C@H](O)[C@H]1O)CC2=O.

What is the InChIKey of (2S)-5-hydroxy-2-[2-hydroxy-6-[(2S,3R,4S,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]-7-methoxy-2,3-dihydrochromen-4-one?

The InChIKey is KOBUGDLTCAJTND-CPCIYWDDSA-N. The full InChI is InChI=1S/C22H24O11/c1-30-9-5-11(25)17-12(26)7-15(31-14(17)6-9)18-10(24)3-2-4-13(18)32-22-21(29)20(28)19(27)16(8-23)33-22/h2-6,15-16,19-25,27-29H,7-8H2,1H3/t15-,16-,19+,20-,21+,22+/m0/s1.

What are the key properties of (2S)-5-hydroxy-2-[2-hydroxy-6-[(2S,3R,4S,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]-7-methoxy-2,3-dihydrochromen-4-one?

(2S)-5-hydroxy-2-[2-hydroxy-6-[(2S,3R,4S,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]-7-methoxy-2,3-dihydrochromen-4-one has a molecular weight of 464.42 g/mol, XLogP of -0.01, 5 rotatable bonds, 6 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-5-hydroxy-2-[2-hydroxy-6-[(2S,3R,4S,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]-7-methoxy-2,3-dihydrochromen-4-one is sourced from PubChem (CID 163075552), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).