8-[(2S,3R,4S,5S,6R)-6-[[(2R,3R)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-7-hydroxy-3-(4-hydroxyphenyl)-4a,5,6,7,8,8a-hexahydrochromen-4-one

C26H34O14 — CID 178188046

About 8-[(2S,3R,4S,5S,6R)-6-[[(2R,3R)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-7-hydroxy-3-(4-hydroxyphenyl)-4a,5,6,7,8,8a-hexahydrochromen-4-one

8-[(2S,3R,4S,5S,6R)-6-[[(2R,3R)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-7-hydroxy-3-(4-hydroxyphenyl)-4a,5,6,7,8,8a-hexahydrochromen-4-one (PubChem CID 178188046) has the molecular formula C26H34O14 and a molecular weight of 570.54 g/mol. Its IUPAC name is 8-[(2S,3R,4S,5S,6R)-6-[[(2R,3R)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-7-hydroxy-3-(4-hydroxyphenyl)-4a,5,6,7,8,8a-hexahydrochromen-4-one.

Molecular Properties

• Compound Name: 8-[(2S,3R,4S,5S,6R)-6-[[(2R,3R)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-7-hydroxy-3-(4-hydroxyphenyl)-4a,5,6,7,8,8a-hexahydrochromen-4-one
• PubChem CID: 178188046
• Molecular Formula: C26H34O14
• Molecular Weight: 570.54 g/mol
• Exact Mass: 570.19
• IUPAC Name: 8-[(2S,3R,4S,5S,6R)-6-[[(2R,3R)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-7-hydroxy-3-(4-hydroxyphenyl)-4a,5,6,7,8,8a-hexahydrochromen-4-one
• SMILES: O=C1C(c2ccc(O)cc2)=COC2C1CCC(O)C2O[C@@H]1O[C@H](CO[C@@H]2OCC(O)(CO)[C@H]2O)[C@@H](O)[C@H](O)[C@H]1O
• InChI: InChI=1S/C26H34O14/c27-9-26(35)10-38-25(23(26)34)37-8-16-18(31)19(32)20(33)24(39-16)40-22-15(29)6-5-13-17(30)14(7-36-21(13)22)11-1-3-12(28)4-2-11/h1-4,7,13,15-16,18-25,27-29,31-35H,5-6,8-10H2/t13?,15?,16-,18-,19+,20-,21?,22?,23+,24+,25-,26?/m1/s1
• InChIKey: SDYXHVOIHHTRII-NMLIXCLFSA-N
• XLogP: -2.88
• TPSA: 225.06 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 14
• Rotatable Bonds: 7
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	570.54
LogP ≤ 5	-2.88
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	14

Frequently Asked Questions

What is the IUPAC name of 8-[(2S,3R,4S,5S,6R)-6-[[(2R,3R)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-7-hydroxy-3-(4-hydroxyphenyl)-4a,5,6,7,8,8a-hexahydrochromen-4-one?

The IUPAC name of 8-[(2S,3R,4S,5S,6R)-6-[[(2R,3R)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-7-hydroxy-3-(4-hydroxyphenyl)-4a,5,6,7,8,8a-hexahydrochromen-4-one (CID 178188046) is 8-[(2S,3R,4S,5S,6R)-6-[[(2R,3R)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-7-hydroxy-3-(4-hydroxyphenyl)-4a,5,6,7,8,8a-hexahydrochromen-4-one.

What is the SMILES notation for 8-[(2S,3R,4S,5S,6R)-6-[[(2R,3R)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-7-hydroxy-3-(4-hydroxyphenyl)-4a,5,6,7,8,8a-hexahydrochromen-4-one?

The canonical SMILES for 8-[(2S,3R,4S,5S,6R)-6-[[(2R,3R)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-7-hydroxy-3-(4-hydroxyphenyl)-4a,5,6,7,8,8a-hexahydrochromen-4-one is O=C1C(c2ccc(O)cc2)=COC2C1CCC(O)C2O[C@@H]1O[C@H](CO[C@@H]2OCC(O)(CO)[C@H]2O)[C@@H](O)[C@H](O)[C@H]1O.

What is the InChIKey of 8-[(2S,3R,4S,5S,6R)-6-[[(2R,3R)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-7-hydroxy-3-(4-hydroxyphenyl)-4a,5,6,7,8,8a-hexahydrochromen-4-one?

The InChIKey is SDYXHVOIHHTRII-NMLIXCLFSA-N. The full InChI is InChI=1S/C26H34O14/c27-9-26(35)10-38-25(23(26)34)37-8-16-18(31)19(32)20(33)24(39-16)40-22-15(29)6-5-13-17(30)14(7-36-21(13)22)11-1-3-12(28)4-2-11/h1-4,7,13,15-16,18-25,27-29,31-35H,5-6,8-10H2/t13?,15?,16-,18-,19+,20-,21?,22?,23+,24+,25-,26?/m1/s1.

What are the key properties of 8-[(2S,3R,4S,5S,6R)-6-[[(2R,3R)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-7-hydroxy-3-(4-hydroxyphenyl)-4a,5,6,7,8,8a-hexahydrochromen-4-one?

8-[(2S,3R,4S,5S,6R)-6-[[(2R,3R)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-7-hydroxy-3-(4-hydroxyphenyl)-4a,5,6,7,8,8a-hexahydrochromen-4-one has a molecular weight of 570.54 g/mol, XLogP of -2.88, 7 rotatable bonds, 8 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for 8-[(2S,3R,4S,5S,6R)-6-[[(2R,3R)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-7-hydroxy-3-(4-hydroxyphenyl)-4a,5,6,7,8,8a-hexahydrochromen-4-one is sourced from PubChem (CID 178188046), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).