(Z)-1-[3-methyl-2-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxycyclohexyl]oxy-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhex-2-ene-1,2,4,6-tetrol

C25H44O16 — CID 163991369

About (Z)-1-[3-methyl-2-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxycyclohexyl]oxy-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhex-2-ene-1,2,4,6-tetrol

(Z)-1-[3-methyl-2-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxycyclohexyl]oxy-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhex-2-ene-1,2,4,6-tetrol (PubChem CID 163991369) has the molecular formula C25H44O16 and a molecular weight of 600.61 g/mol. Its IUPAC name is (Z)-1-[3-methyl-2-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxycyclohexyl]oxy-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhex-2-ene-1,2,4,6-tetrol.

Molecular Properties

• Compound Name: (Z)-1-[3-methyl-2-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxycyclohexyl]oxy-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhex-2-ene-1,2,4,6-tetrol
• PubChem CID: 163991369
• Molecular Formula: C25H44O16
• Molecular Weight: 600.61 g/mol
• Exact Mass: 600.26
• IUPAC Name: (Z)-1-[3-methyl-2-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxycyclohexyl]oxy-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhex-2-ene-1,2,4,6-tetrol
• SMILES: CC1CCCC(OC(O)/C(O)=C(/OC2OC(CO)C(O)C(O)C2O)C(O)CCO)C1OC1OC(C)C(O)C(O)C1O
• InChI: InChI=1S/C25H44O16/c1-9-4-3-5-12(21(9)40-24-18(33)16(31)14(29)10(2)37-24)38-23(36)20(35)22(11(28)6-7-26)41-25-19(34)17(32)15(30)13(8-27)39-25/h9-19,21,23-36H,3-8H2,1-2H3/b22-20-
• InChIKey: UAWZRSODRVRTIR-XDOYNYLZSA-N
• XLogP: -3.95
• TPSA: 268.68 Ų
• H-Bond Donors: 11
• H-Bond Acceptors: 16
• Rotatable Bonds: 11
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	600.61
LogP ≤ 5	-3.95
H-Bond Donors ≤ 5	11
H-Bond Acceptors ≤ 10	16

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (Z)-1-[3-methyl-2-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxycyclohexyl]oxy-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhex-2-ene-1,2,4,6-tetrol?

The IUPAC name of (Z)-1-[3-methyl-2-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxycyclohexyl]oxy-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhex-2-ene-1,2,4,6-tetrol (CID 163991369) is (Z)-1-[3-methyl-2-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxycyclohexyl]oxy-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhex-2-ene-1,2,4,6-tetrol.

What is the SMILES notation for (Z)-1-[3-methyl-2-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxycyclohexyl]oxy-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhex-2-ene-1,2,4,6-tetrol?

The canonical SMILES for (Z)-1-[3-methyl-2-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxycyclohexyl]oxy-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhex-2-ene-1,2,4,6-tetrol is CC1CCCC(OC(O)/C(O)=C(/OC2OC(CO)C(O)C(O)C2O)C(O)CCO)C1OC1OC(C)C(O)C(O)C1O.

What is the InChIKey of (Z)-1-[3-methyl-2-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxycyclohexyl]oxy-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhex-2-ene-1,2,4,6-tetrol?

The InChIKey is UAWZRSODRVRTIR-XDOYNYLZSA-N. The full InChI is InChI=1S/C25H44O16/c1-9-4-3-5-12(21(9)40-24-18(33)16(31)14(29)10(2)37-24)38-23(36)20(35)22(11(28)6-7-26)41-25-19(34)17(32)15(30)13(8-27)39-25/h9-19,21,23-36H,3-8H2,1-2H3/b22-20-.

What are the key properties of (Z)-1-[3-methyl-2-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxycyclohexyl]oxy-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhex-2-ene-1,2,4,6-tetrol?

(Z)-1-[3-methyl-2-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxycyclohexyl]oxy-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhex-2-ene-1,2,4,6-tetrol has a molecular weight of 600.61 g/mol, XLogP of -3.95, 11 rotatable bonds, 11 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for (Z)-1-[3-methyl-2-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxycyclohexyl]oxy-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhex-2-ene-1,2,4,6-tetrol is sourced from PubChem (CID 163991369), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).