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

C26H30O13 — CID 154831821

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

(2R)-2-[4-[(2R,3S,4R,5R,6S)-3-[(3S,4S)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]-7-hydroxy-2,3-dihydrochromen-4-one (PubChem CID 154831821) has the molecular formula C26H30O13 and a molecular weight of 550.51 g/mol. Its IUPAC name is (2R)-2-[4-[(2R,3S,4R,5R,6S)-3-[(3S,4S)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]-7-hydroxy-2,3-dihydrochromen-4-one.

Molecular Properties

• Compound Name: (2R)-2-[4-[(2R,3S,4R,5R,6S)-3-[(3S,4S)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]-7-hydroxy-2,3-dihydrochromen-4-one
• PubChem CID: 154831821
• Molecular Formula: C26H30O13
• Molecular Weight: 550.51 g/mol
• Exact Mass: 550.17
• IUPAC Name: (2R)-2-[4-[(2R,3S,4R,5R,6S)-3-[(3S,4S)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]-7-hydroxy-2,3-dihydrochromen-4-one
• SMILES: O=C1C[C@H](c2ccc(O[C@H]3O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]3OC3OC[C@@](O)(CO)[C@@H]3O)cc2)Oc2cc(O)ccc21
• InChI: InChI=1S/C26H30O13/c27-9-19-20(31)21(32)22(39-25-23(33)26(34,10-28)11-35-25)24(38-19)36-14-4-1-12(2-5-14)17-8-16(30)15-6-3-13(29)7-18(15)37-17/h1-7,17,19-25,27-29,31-34H,8-11H2/t17-,19+,20+,21-,22+,23-,24+,25?,26+/m1/s1
• InChIKey: FTVKHUHJWDMWIR-CALHJFEDSA-N
• XLogP: -1.26
• TPSA: 204.83 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 13
• Rotatable Bonds: 7
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	550.51
LogP ≤ 5	-1.26
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	13

Frequently Asked Questions

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

The IUPAC name of (2R)-2-[4-[(2R,3S,4R,5R,6S)-3-[(3S,4S)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]-7-hydroxy-2,3-dihydrochromen-4-one (CID 154831821) is (2R)-2-[4-[(2R,3S,4R,5R,6S)-3-[(3S,4S)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]-7-hydroxy-2,3-dihydrochromen-4-one.

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

The canonical SMILES for (2R)-2-[4-[(2R,3S,4R,5R,6S)-3-[(3S,4S)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]-7-hydroxy-2,3-dihydrochromen-4-one is O=C1C[C@H](c2ccc(O[C@H]3O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]3OC3OC[C@@](O)(CO)[C@@H]3O)cc2)Oc2cc(O)ccc21.

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

The InChIKey is FTVKHUHJWDMWIR-CALHJFEDSA-N. The full InChI is InChI=1S/C26H30O13/c27-9-19-20(31)21(32)22(39-25-23(33)26(34,10-28)11-35-25)24(38-19)36-14-4-1-12(2-5-14)17-8-16(30)15-6-3-13(29)7-18(15)37-17/h1-7,17,19-25,27-29,31-34H,8-11H2/t17-,19+,20+,21-,22+,23-,24+,25?,26+/m1/s1.

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

(2R)-2-[4-[(2R,3S,4R,5R,6S)-3-[(3S,4S)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]-7-hydroxy-2,3-dihydrochromen-4-one has a molecular weight of 550.51 g/mol, XLogP of -1.26, 7 rotatable bonds, 7 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-2-[4-[(2R,3S,4R,5R,6S)-3-[(3S,4S)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]-7-hydroxy-2,3-dihydrochromen-4-one is sourced from PubChem (CID 154831821), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).