2-[[6-[[5,7-dihydroxy-2-(3,4,5-trihydroxycyclohexyl)-3,4,4a,5,6,7,8,8a-octahydro-2H-chromen-3-yl]oxy]-3,4,5-trihydroxyoxan-2-yl]methoxy]-6-(hydroxymethyl)oxane-3,4,5-triol

C27H46O17 — CID 163149599

About 2-[[6-[[5,7-dihydroxy-2-(3,4,5-trihydroxycyclohexyl)-3,4,4a,5,6,7,8,8a-octahydro-2H-chromen-3-yl]oxy]-3,4,5-trihydroxyoxan-2-yl]methoxy]-6-(hydroxymethyl)oxane-3,4,5-triol

2-[[6-[[5,7-dihydroxy-2-(3,4,5-trihydroxycyclohexyl)-3,4,4a,5,6,7,8,8a-octahydro-2H-chromen-3-yl]oxy]-3,4,5-trihydroxyoxan-2-yl]methoxy]-6-(hydroxymethyl)oxane-3,4,5-triol (PubChem CID 163149599) has the molecular formula C27H46O17 and a molecular weight of 642.65 g/mol. Its IUPAC name is 2-[[6-[[5,7-dihydroxy-2-(3,4,5-trihydroxycyclohexyl)-3,4,4a,5,6,7,8,8a-octahydro-2H-chromen-3-yl]oxy]-3,4,5-trihydroxyoxan-2-yl]methoxy]-6-(hydroxymethyl)oxane-3,4,5-triol.

Molecular Properties

• Compound Name: 2-[[6-[[5,7-dihydroxy-2-(3,4,5-trihydroxycyclohexyl)-3,4,4a,5,6,7,8,8a-octahydro-2H-chromen-3-yl]oxy]-3,4,5-trihydroxyoxan-2-yl]methoxy]-6-(hydroxymethyl)oxane-3,4,5-triol
• PubChem CID: 163149599
• Molecular Formula: C27H46O17
• Molecular Weight: 642.65 g/mol
• Exact Mass: 642.27
• IUPAC Name: 2-[[6-[[5,7-dihydroxy-2-(3,4,5-trihydroxycyclohexyl)-3,4,4a,5,6,7,8,8a-octahydro-2H-chromen-3-yl]oxy]-3,4,5-trihydroxyoxan-2-yl]methoxy]-6-(hydroxymethyl)oxane-3,4,5-triol
• SMILES: OCC1OC(OCC2OC(OC3CC4C(O)CC(O)CC4OC3C3CC(O)C(O)C(O)C3)C(O)C(O)C2O)C(O)C(O)C1O
• InChI: InChI=1S/C27H46O17/c28-6-16-19(34)21(36)23(38)26(43-16)40-7-17-20(35)22(37)24(39)27(44-17)42-15-5-10-11(30)3-9(29)4-14(10)41-25(15)8-1-12(31)18(33)13(32)2-8/h8-39H,1-7H2
• InChIKey: DAGODMAPWIUQFY-UHFFFAOYSA-N
• XLogP: -6.22
• TPSA: 288.91 Ų
• H-Bond Donors: 12
• H-Bond Acceptors: 17
• Rotatable Bonds: 7
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	642.65
LogP ≤ 5	-6.22
H-Bond Donors ≤ 5	12
H-Bond Acceptors ≤ 10	17

Frequently Asked Questions

What is the IUPAC name of 2-[[6-[[5,7-dihydroxy-2-(3,4,5-trihydroxycyclohexyl)-3,4,4a,5,6,7,8,8a-octahydro-2H-chromen-3-yl]oxy]-3,4,5-trihydroxyoxan-2-yl]methoxy]-6-(hydroxymethyl)oxane-3,4,5-triol?

The IUPAC name of 2-[[6-[[5,7-dihydroxy-2-(3,4,5-trihydroxycyclohexyl)-3,4,4a,5,6,7,8,8a-octahydro-2H-chromen-3-yl]oxy]-3,4,5-trihydroxyoxan-2-yl]methoxy]-6-(hydroxymethyl)oxane-3,4,5-triol (CID 163149599) is 2-[[6-[[5,7-dihydroxy-2-(3,4,5-trihydroxycyclohexyl)-3,4,4a,5,6,7,8,8a-octahydro-2H-chromen-3-yl]oxy]-3,4,5-trihydroxyoxan-2-yl]methoxy]-6-(hydroxymethyl)oxane-3,4,5-triol.

What is the SMILES notation for 2-[[6-[[5,7-dihydroxy-2-(3,4,5-trihydroxycyclohexyl)-3,4,4a,5,6,7,8,8a-octahydro-2H-chromen-3-yl]oxy]-3,4,5-trihydroxyoxan-2-yl]methoxy]-6-(hydroxymethyl)oxane-3,4,5-triol?

The canonical SMILES for 2-[[6-[[5,7-dihydroxy-2-(3,4,5-trihydroxycyclohexyl)-3,4,4a,5,6,7,8,8a-octahydro-2H-chromen-3-yl]oxy]-3,4,5-trihydroxyoxan-2-yl]methoxy]-6-(hydroxymethyl)oxane-3,4,5-triol is OCC1OC(OCC2OC(OC3CC4C(O)CC(O)CC4OC3C3CC(O)C(O)C(O)C3)C(O)C(O)C2O)C(O)C(O)C1O.

What is the InChIKey of 2-[[6-[[5,7-dihydroxy-2-(3,4,5-trihydroxycyclohexyl)-3,4,4a,5,6,7,8,8a-octahydro-2H-chromen-3-yl]oxy]-3,4,5-trihydroxyoxan-2-yl]methoxy]-6-(hydroxymethyl)oxane-3,4,5-triol?

The InChIKey is DAGODMAPWIUQFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H46O17/c28-6-16-19(34)21(36)23(38)26(43-16)40-7-17-20(35)22(37)24(39)27(44-17)42-15-5-10-11(30)3-9(29)4-14(10)41-25(15)8-1-12(31)18(33)13(32)2-8/h8-39H,1-7H2.

What are the key properties of 2-[[6-[[5,7-dihydroxy-2-(3,4,5-trihydroxycyclohexyl)-3,4,4a,5,6,7,8,8a-octahydro-2H-chromen-3-yl]oxy]-3,4,5-trihydroxyoxan-2-yl]methoxy]-6-(hydroxymethyl)oxane-3,4,5-triol?

2-[[6-[[5,7-dihydroxy-2-(3,4,5-trihydroxycyclohexyl)-3,4,4a,5,6,7,8,8a-octahydro-2H-chromen-3-yl]oxy]-3,4,5-trihydroxyoxan-2-yl]methoxy]-6-(hydroxymethyl)oxane-3,4,5-triol has a molecular weight of 642.65 g/mol, XLogP of -6.22, 7 rotatable bonds, 12 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[6-[[5,7-dihydroxy-2-(3,4,5-trihydroxycyclohexyl)-3,4,4a,5,6,7,8,8a-octahydro-2H-chromen-3-yl]oxy]-3,4,5-trihydroxyoxan-2-yl]methoxy]-6-(hydroxymethyl)oxane-3,4,5-triol is sourced from PubChem (CID 163149599), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).