3-[[(2S,3R,4R,5S,6S)-6-[[5,7-dihydroxy-2-(4-hydroxy-3,5-dimethoxycyclohexyl)-3,4,4a,5,6,7,8,8a-octahydro-2H-chromen-3-yl]oxy]-3,4,5-trihydroxyoxan-2-yl]methoxy]-3-oxopropanoic acid

C26H42O15 — CID 162952704

About 3-[[(2S,3R,4R,5S,6S)-6-[[5,7-dihydroxy-2-(4-hydroxy-3,5-dimethoxycyclohexyl)-3,4,4a,5,6,7,8,8a-octahydro-2H-chromen-3-yl]oxy]-3,4,5-trihydroxyoxan-2-yl]methoxy]-3-oxopropanoic acid

3-[[(2S,3R,4R,5S,6S)-6-[[5,7-dihydroxy-2-(4-hydroxy-3,5-dimethoxycyclohexyl)-3,4,4a,5,6,7,8,8a-octahydro-2H-chromen-3-yl]oxy]-3,4,5-trihydroxyoxan-2-yl]methoxy]-3-oxopropanoic acid (PubChem CID 162952704) has the molecular formula C26H42O15 and a molecular weight of 594.61 g/mol. Its IUPAC name is 3-[[(2S,3R,4R,5S,6S)-6-[[5,7-dihydroxy-2-(4-hydroxy-3,5-dimethoxycyclohexyl)-3,4,4a,5,6,7,8,8a-octahydro-2H-chromen-3-yl]oxy]-3,4,5-trihydroxyoxan-2-yl]methoxy]-3-oxopropanoic acid.

Molecular Properties

• Compound Name: 3-[[(2S,3R,4R,5S,6S)-6-[[5,7-dihydroxy-2-(4-hydroxy-3,5-dimethoxycyclohexyl)-3,4,4a,5,6,7,8,8a-octahydro-2H-chromen-3-yl]oxy]-3,4,5-trihydroxyoxan-2-yl]methoxy]-3-oxopropanoic acid
• PubChem CID: 162952704
• Molecular Formula: C26H42O15
• Molecular Weight: 594.61 g/mol
• Exact Mass: 594.25
• IUPAC Name: 3-[[(2S,3R,4R,5S,6S)-6-[[5,7-dihydroxy-2-(4-hydroxy-3,5-dimethoxycyclohexyl)-3,4,4a,5,6,7,8,8a-octahydro-2H-chromen-3-yl]oxy]-3,4,5-trihydroxyoxan-2-yl]methoxy]-3-oxopropanoic acid
• SMILES: COC1CC(C2OC3CC(O)CC(O)C3CC2O[C@H]2O[C@@H](COC(=O)CC(=O)O)[C@H](O)[C@@H](O)[C@@H]2O)CC(OC)C1O
• InChI: InChI=1S/C26H42O15/c1-36-15-3-10(4-16(37-2)21(15)32)25-17(7-12-13(28)5-11(27)6-14(12)39-25)40-26-24(35)23(34)22(33)18(41-26)9-38-20(31)8-19(29)30/h10-18,21-28,32-35H,3-9H2,1-2H3,(H,29,30)/t10?,11?,12?,13?,14?,15?,16?,17?,18-,21?,22-,23+,24-,25?,26-/m0/s1
• InChIKey: PXQKHJVEKRVHSF-RHGHMPQPSA-N
• XLogP: -2.71
• TPSA: 231.13 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 14
• Rotatable Bonds: 9
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	594.61
LogP ≤ 5	-2.71
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[[(2S,3R,4R,5S,6S)-6-[[5,7-dihydroxy-2-(4-hydroxy-3,5-dimethoxycyclohexyl)-3,4,4a,5,6,7,8,8a-octahydro-2H-chromen-3-yl]oxy]-3,4,5-trihydroxyoxan-2-yl]methoxy]-3-oxopropanoic acid?

The IUPAC name of 3-[[(2S,3R,4R,5S,6S)-6-[[5,7-dihydroxy-2-(4-hydroxy-3,5-dimethoxycyclohexyl)-3,4,4a,5,6,7,8,8a-octahydro-2H-chromen-3-yl]oxy]-3,4,5-trihydroxyoxan-2-yl]methoxy]-3-oxopropanoic acid (CID 162952704) is 3-[[(2S,3R,4R,5S,6S)-6-[[5,7-dihydroxy-2-(4-hydroxy-3,5-dimethoxycyclohexyl)-3,4,4a,5,6,7,8,8a-octahydro-2H-chromen-3-yl]oxy]-3,4,5-trihydroxyoxan-2-yl]methoxy]-3-oxopropanoic acid.

What is the SMILES notation for 3-[[(2S,3R,4R,5S,6S)-6-[[5,7-dihydroxy-2-(4-hydroxy-3,5-dimethoxycyclohexyl)-3,4,4a,5,6,7,8,8a-octahydro-2H-chromen-3-yl]oxy]-3,4,5-trihydroxyoxan-2-yl]methoxy]-3-oxopropanoic acid?

The canonical SMILES for 3-[[(2S,3R,4R,5S,6S)-6-[[5,7-dihydroxy-2-(4-hydroxy-3,5-dimethoxycyclohexyl)-3,4,4a,5,6,7,8,8a-octahydro-2H-chromen-3-yl]oxy]-3,4,5-trihydroxyoxan-2-yl]methoxy]-3-oxopropanoic acid is COC1CC(C2OC3CC(O)CC(O)C3CC2O[C@H]2O[C@@H](COC(=O)CC(=O)O)[C@H](O)[C@@H](O)[C@@H]2O)CC(OC)C1O.

What is the InChIKey of 3-[[(2S,3R,4R,5S,6S)-6-[[5,7-dihydroxy-2-(4-hydroxy-3,5-dimethoxycyclohexyl)-3,4,4a,5,6,7,8,8a-octahydro-2H-chromen-3-yl]oxy]-3,4,5-trihydroxyoxan-2-yl]methoxy]-3-oxopropanoic acid?

The InChIKey is PXQKHJVEKRVHSF-RHGHMPQPSA-N. The full InChI is InChI=1S/C26H42O15/c1-36-15-3-10(4-16(37-2)21(15)32)25-17(7-12-13(28)5-11(27)6-14(12)39-25)40-26-24(35)23(34)22(33)18(41-26)9-38-20(31)8-19(29)30/h10-18,21-28,32-35H,3-9H2,1-2H3,(H,29,30)/t10?,11?,12?,13?,14?,15?,16?,17?,18-,21?,22-,23+,24-,25?,26-/m0/s1.

What are the key properties of 3-[[(2S,3R,4R,5S,6S)-6-[[5,7-dihydroxy-2-(4-hydroxy-3,5-dimethoxycyclohexyl)-3,4,4a,5,6,7,8,8a-octahydro-2H-chromen-3-yl]oxy]-3,4,5-trihydroxyoxan-2-yl]methoxy]-3-oxopropanoic acid?

3-[[(2S,3R,4R,5S,6S)-6-[[5,7-dihydroxy-2-(4-hydroxy-3,5-dimethoxycyclohexyl)-3,4,4a,5,6,7,8,8a-octahydro-2H-chromen-3-yl]oxy]-3,4,5-trihydroxyoxan-2-yl]methoxy]-3-oxopropanoic acid has a molecular weight of 594.61 g/mol, XLogP of -2.71, 9 rotatable bonds, 7 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[(2S,3R,4R,5S,6S)-6-[[5,7-dihydroxy-2-(4-hydroxy-3,5-dimethoxycyclohexyl)-3,4,4a,5,6,7,8,8a-octahydro-2H-chromen-3-yl]oxy]-3,4,5-trihydroxyoxan-2-yl]methoxy]-3-oxopropanoic acid is sourced from PubChem (CID 162952704), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).