[4-(4-methylcyclohexyl)oxy-2-oxo-7-[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-3-yl] acetate

C24H30O11 — CID 54066772

About [4-(4-methylcyclohexyl)oxy-2-oxo-7-[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-3-yl] acetate

[4-(4-methylcyclohexyl)oxy-2-oxo-7-[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-3-yl] acetate (PubChem CID 54066772) has the molecular formula C24H30O11 and a molecular weight of 494.49 g/mol. Its IUPAC name is [4-(4-methylcyclohexyl)oxy-2-oxo-7-[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-3-yl] acetate.

Molecular Properties

• Compound Name: [4-(4-methylcyclohexyl)oxy-2-oxo-7-[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-3-yl] acetate
• PubChem CID: 54066772
• Molecular Formula: C24H30O11
• Molecular Weight: 494.49 g/mol
• Exact Mass: 494.18
• IUPAC Name: [4-(4-methylcyclohexyl)oxy-2-oxo-7-[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-3-yl] acetate
• SMILES: CC(=O)Oc1c(OC2CCC(C)CC2)c2ccc(O[C@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]3O)cc2oc1=O
• InChI: InChI=1S/C24H30O11/c1-11-3-5-13(6-4-11)32-21-15-8-7-14(9-16(15)34-23(30)22(21)31-12(2)26)33-24-20(29)19(28)18(27)17(10-25)35-24/h7-9,11,13,17-20,24-25,27-29H,3-6,10H2,1-2H3/t11?,13?,17-,18-,19+,20+,24+/m1/s1
• InChIKey: MDODUTDJANOCEV-GEQGNIBPSA-N
• XLogP: 0.85
• TPSA: 165.12 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 11
• Rotatable Bonds: 6
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	494.49
LogP ≤ 5	0.85
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'cumarine', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [4-(4-methylcyclohexyl)oxy-2-oxo-7-[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-3-yl] acetate?

The IUPAC name of [4-(4-methylcyclohexyl)oxy-2-oxo-7-[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-3-yl] acetate (CID 54066772) is [4-(4-methylcyclohexyl)oxy-2-oxo-7-[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-3-yl] acetate.

What is the SMILES notation for [4-(4-methylcyclohexyl)oxy-2-oxo-7-[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-3-yl] acetate?

The canonical SMILES for [4-(4-methylcyclohexyl)oxy-2-oxo-7-[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-3-yl] acetate is CC(=O)Oc1c(OC2CCC(C)CC2)c2ccc(O[C@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]3O)cc2oc1=O.

What is the InChIKey of [4-(4-methylcyclohexyl)oxy-2-oxo-7-[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-3-yl] acetate?

The InChIKey is MDODUTDJANOCEV-GEQGNIBPSA-N. The full InChI is InChI=1S/C24H30O11/c1-11-3-5-13(6-4-11)32-21-15-8-7-14(9-16(15)34-23(30)22(21)31-12(2)26)33-24-20(29)19(28)18(27)17(10-25)35-24/h7-9,11,13,17-20,24-25,27-29H,3-6,10H2,1-2H3/t11?,13?,17-,18-,19+,20+,24+/m1/s1.

What are the key properties of [4-(4-methylcyclohexyl)oxy-2-oxo-7-[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-3-yl] acetate?

[4-(4-methylcyclohexyl)oxy-2-oxo-7-[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-3-yl] acetate has a molecular weight of 494.49 g/mol, XLogP of 0.85, 6 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for [4-(4-methylcyclohexyl)oxy-2-oxo-7-[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-3-yl] acetate is sourced from PubChem (CID 54066772), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).