3-[[6-[[2-(3,4-dihydroxycyclohexyl)-7-hydroxy-3-[3,4,5-trihydroxy-6-[3-(4-hydroxy-3-methoxycyclohexyl)prop-2-enoyloxymethyl]oxan-2-yl]oxy-3,4,4a,5,6,7,8,8a-octahydro-2H-chromen-5-yl]oxy]-3,4,5-trihydroxyoxan-2-yl]methoxy]-3-oxopropanoic acid

C40H62O22 — CID 162803295

About 3-[[6-[[2-(3,4-dihydroxycyclohexyl)-7-hydroxy-3-[3,4,5-trihydroxy-6-[3-(4-hydroxy-3-methoxycyclohexyl)prop-2-enoyloxymethyl]oxan-2-yl]oxy-3,4,4a,5,6,7,8,8a-octahydro-2H-chromen-5-yl]oxy]-3,4,5-trihydroxyoxan-2-yl]methoxy]-3-oxopropanoic acid

3-[[6-[[2-(3,4-dihydroxycyclohexyl)-7-hydroxy-3-[3,4,5-trihydroxy-6-[3-(4-hydroxy-3-methoxycyclohexyl)prop-2-enoyloxymethyl]oxan-2-yl]oxy-3,4,4a,5,6,7,8,8a-octahydro-2H-chromen-5-yl]oxy]-3,4,5-trihydroxyoxan-2-yl]methoxy]-3-oxopropanoic acid (PubChem CID 162803295) has the molecular formula C40H62O22 and a molecular weight of 894.91 g/mol. Its IUPAC name is 3-[[6-[[2-(3,4-dihydroxycyclohexyl)-7-hydroxy-3-[3,4,5-trihydroxy-6-[3-(4-hydroxy-3-methoxycyclohexyl)prop-2-enoyloxymethyl]oxan-2-yl]oxy-3,4,4a,5,6,7,8,8a-octahydro-2H-chromen-5-yl]oxy]-3,4,5-trihydroxyoxan-2-yl]methoxy]-3-oxopropanoic acid.

Molecular Properties

• Compound Name: 3-[[6-[[2-(3,4-dihydroxycyclohexyl)-7-hydroxy-3-[3,4,5-trihydroxy-6-[3-(4-hydroxy-3-methoxycyclohexyl)prop-2-enoyloxymethyl]oxan-2-yl]oxy-3,4,4a,5,6,7,8,8a-octahydro-2H-chromen-5-yl]oxy]-3,4,5-trihydroxyoxan-2-yl]methoxy]-3-oxopropanoic acid
• PubChem CID: 162803295
• Molecular Formula: C40H62O22
• Molecular Weight: 894.91 g/mol
• Exact Mass: 894.37
• IUPAC Name: 3-[[6-[[2-(3,4-dihydroxycyclohexyl)-7-hydroxy-3-[3,4,5-trihydroxy-6-[3-(4-hydroxy-3-methoxycyclohexyl)prop-2-enoyloxymethyl]oxan-2-yl]oxy-3,4,4a,5,6,7,8,8a-octahydro-2H-chromen-5-yl]oxy]-3,4,5-trihydroxyoxan-2-yl]methoxy]-3-oxopropanoic acid
• SMILES: COC1CC(C=CC(=O)OCC2OC(OC3CC4C(OC5OC(COC(=O)CC(=O)O)C(O)C(O)C5O)CC(O)CC4OC3C3CCC(O)C(O)C3)C(O)C(O)C2O)CCC1O
• InChI: InChI=1S/C40H62O22/c1-55-25-8-16(2-5-21(25)43)3-7-30(47)56-14-27-32(49)35(52)37(54)40(62-27)60-26-12-19-23(58-38(26)17-4-6-20(42)22(44)9-17)10-18(41)11-24(19)59-39-36(53)34(51)33(50)28(61-39)15-57-31(48)13-29(45)46/h3,7,16-28,32-44,49-54H,2,4-6,8-15H2,1H3,(H,45,46)
• InChIKey: HRTHBIVMVKCZOL-UHFFFAOYSA-N
• XLogP: -3.88
• TPSA: 347.58 Ų
• H-Bond Donors: 11
• H-Bond Acceptors: 21
• Rotatable Bonds: 14
• Heavy Atoms: 62
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	894.91
LogP ≤ 5	-3.88
H-Bond Donors ≤ 5	11
H-Bond Acceptors ≤ 10	21

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[[6-[[2-(3,4-dihydroxycyclohexyl)-7-hydroxy-3-[3,4,5-trihydroxy-6-[3-(4-hydroxy-3-methoxycyclohexyl)prop-2-enoyloxymethyl]oxan-2-yl]oxy-3,4,4a,5,6,7,8,8a-octahydro-2H-chromen-5-yl]oxy]-3,4,5-trihydroxyoxan-2-yl]methoxy]-3-oxopropanoic acid?

The IUPAC name of 3-[[6-[[2-(3,4-dihydroxycyclohexyl)-7-hydroxy-3-[3,4,5-trihydroxy-6-[3-(4-hydroxy-3-methoxycyclohexyl)prop-2-enoyloxymethyl]oxan-2-yl]oxy-3,4,4a,5,6,7,8,8a-octahydro-2H-chromen-5-yl]oxy]-3,4,5-trihydroxyoxan-2-yl]methoxy]-3-oxopropanoic acid (CID 162803295) is 3-[[6-[[2-(3,4-dihydroxycyclohexyl)-7-hydroxy-3-[3,4,5-trihydroxy-6-[3-(4-hydroxy-3-methoxycyclohexyl)prop-2-enoyloxymethyl]oxan-2-yl]oxy-3,4,4a,5,6,7,8,8a-octahydro-2H-chromen-5-yl]oxy]-3,4,5-trihydroxyoxan-2-yl]methoxy]-3-oxopropanoic acid.

What is the SMILES notation for 3-[[6-[[2-(3,4-dihydroxycyclohexyl)-7-hydroxy-3-[3,4,5-trihydroxy-6-[3-(4-hydroxy-3-methoxycyclohexyl)prop-2-enoyloxymethyl]oxan-2-yl]oxy-3,4,4a,5,6,7,8,8a-octahydro-2H-chromen-5-yl]oxy]-3,4,5-trihydroxyoxan-2-yl]methoxy]-3-oxopropanoic acid?

The canonical SMILES for 3-[[6-[[2-(3,4-dihydroxycyclohexyl)-7-hydroxy-3-[3,4,5-trihydroxy-6-[3-(4-hydroxy-3-methoxycyclohexyl)prop-2-enoyloxymethyl]oxan-2-yl]oxy-3,4,4a,5,6,7,8,8a-octahydro-2H-chromen-5-yl]oxy]-3,4,5-trihydroxyoxan-2-yl]methoxy]-3-oxopropanoic acid is COC1CC(C=CC(=O)OCC2OC(OC3CC4C(OC5OC(COC(=O)CC(=O)O)C(O)C(O)C5O)CC(O)CC4OC3C3CCC(O)C(O)C3)C(O)C(O)C2O)CCC1O.

What is the InChIKey of 3-[[6-[[2-(3,4-dihydroxycyclohexyl)-7-hydroxy-3-[3,4,5-trihydroxy-6-[3-(4-hydroxy-3-methoxycyclohexyl)prop-2-enoyloxymethyl]oxan-2-yl]oxy-3,4,4a,5,6,7,8,8a-octahydro-2H-chromen-5-yl]oxy]-3,4,5-trihydroxyoxan-2-yl]methoxy]-3-oxopropanoic acid?

The InChIKey is HRTHBIVMVKCZOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H62O22/c1-55-25-8-16(2-5-21(25)43)3-7-30(47)56-14-27-32(49)35(52)37(54)40(62-27)60-26-12-19-23(58-38(26)17-4-6-20(42)22(44)9-17)10-18(41)11-24(19)59-39-36(53)34(51)33(50)28(61-39)15-57-31(48)13-29(45)46/h3,7,16-28,32-44,49-54H,2,4-6,8-15H2,1H3,(H,45,46).

What are the key properties of 3-[[6-[[2-(3,4-dihydroxycyclohexyl)-7-hydroxy-3-[3,4,5-trihydroxy-6-[3-(4-hydroxy-3-methoxycyclohexyl)prop-2-enoyloxymethyl]oxan-2-yl]oxy-3,4,4a,5,6,7,8,8a-octahydro-2H-chromen-5-yl]oxy]-3,4,5-trihydroxyoxan-2-yl]methoxy]-3-oxopropanoic acid?

3-[[6-[[2-(3,4-dihydroxycyclohexyl)-7-hydroxy-3-[3,4,5-trihydroxy-6-[3-(4-hydroxy-3-methoxycyclohexyl)prop-2-enoyloxymethyl]oxan-2-yl]oxy-3,4,4a,5,6,7,8,8a-octahydro-2H-chromen-5-yl]oxy]-3,4,5-trihydroxyoxan-2-yl]methoxy]-3-oxopropanoic acid has a molecular weight of 894.91 g/mol, XLogP of -3.88, 14 rotatable bonds, 11 hydrogen bond donors, and 21 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[6-[[2-(3,4-dihydroxycyclohexyl)-7-hydroxy-3-[3,4,5-trihydroxy-6-[3-(4-hydroxy-3-methoxycyclohexyl)prop-2-enoyloxymethyl]oxan-2-yl]oxy-3,4,4a,5,6,7,8,8a-octahydro-2H-chromen-5-yl]oxy]-3,4,5-trihydroxyoxan-2-yl]methoxy]-3-oxopropanoic acid is sourced from PubChem (CID 162803295), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).