[(2R,3S,4S,5R,6S)-3,4,5-triacetyloxy-6-(3-cyclohexyloxy-4-hydroxy-2-oxochromen-7-yl)oxyoxan-2-yl]methyl acetate

C29H34O14 — CID 54735873

About [(2R,3S,4S,5R,6S)-3,4,5-triacetyloxy-6-(3-cyclohexyloxy-4-hydroxy-2-oxochromen-7-yl)oxyoxan-2-yl]methyl acetate

[(2R,3S,4S,5R,6S)-3,4,5-triacetyloxy-6-(3-cyclohexyloxy-4-hydroxy-2-oxochromen-7-yl)oxyoxan-2-yl]methyl acetate (PubChem CID 54735873) has the molecular formula C29H34O14 and a molecular weight of 606.58 g/mol. Its IUPAC name is [(2R,3S,4S,5R,6S)-3,4,5-triacetyloxy-6-(3-cyclohexyloxy-4-hydroxy-2-oxochromen-7-yl)oxyoxan-2-yl]methyl acetate.

Molecular Properties

• Compound Name: [(2R,3S,4S,5R,6S)-3,4,5-triacetyloxy-6-(3-cyclohexyloxy-4-hydroxy-2-oxochromen-7-yl)oxyoxan-2-yl]methyl acetate
• PubChem CID: 54735873
• Molecular Formula: C29H34O14
• Molecular Weight: 606.58 g/mol
• Exact Mass: 606.19
• IUPAC Name: [(2R,3S,4S,5R,6S)-3,4,5-triacetyloxy-6-(3-cyclohexyloxy-4-hydroxy-2-oxochromen-7-yl)oxyoxan-2-yl]methyl acetate
• SMILES: CC(=O)OC[C@H]1O[C@@H](Oc2ccc3c(O)c(OC4CCCCC4)c(=O)oc3c2)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@H]1OC(C)=O
• InChI: InChI=1S/C29H34O14/c1-14(30)36-13-22-24(37-15(2)31)26(38-16(3)32)27(39-17(4)33)29(43-22)41-19-10-11-20-21(12-19)42-28(35)25(23(20)34)40-18-8-6-5-7-9-18/h10-12,18,22,24,26-27,29,34H,5-9,13H2,1-4H3/t22-,24+,26+,27-,29-/m1/s1
• InChIKey: VZNGGGIHONTTSR-LQVCRCPSSA-N
• XLogP: 2.67
• TPSA: 183.33 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 14
• Rotatable Bonds: 9
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	606.58
LogP ≤ 5	2.67
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'cumarine', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(2R,3S,4S,5R,6S)-3,4,5-triacetyloxy-6-(3-cyclohexyloxy-4-hydroxy-2-oxochromen-7-yl)oxyoxan-2-yl]methyl acetate?

The IUPAC name of [(2R,3S,4S,5R,6S)-3,4,5-triacetyloxy-6-(3-cyclohexyloxy-4-hydroxy-2-oxochromen-7-yl)oxyoxan-2-yl]methyl acetate (CID 54735873) is [(2R,3S,4S,5R,6S)-3,4,5-triacetyloxy-6-(3-cyclohexyloxy-4-hydroxy-2-oxochromen-7-yl)oxyoxan-2-yl]methyl acetate.

What is the SMILES notation for [(2R,3S,4S,5R,6S)-3,4,5-triacetyloxy-6-(3-cyclohexyloxy-4-hydroxy-2-oxochromen-7-yl)oxyoxan-2-yl]methyl acetate?

The canonical SMILES for [(2R,3S,4S,5R,6S)-3,4,5-triacetyloxy-6-(3-cyclohexyloxy-4-hydroxy-2-oxochromen-7-yl)oxyoxan-2-yl]methyl acetate is CC(=O)OC[C@H]1O[C@@H](Oc2ccc3c(O)c(OC4CCCCC4)c(=O)oc3c2)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@H]1OC(C)=O.

What is the InChIKey of [(2R,3S,4S,5R,6S)-3,4,5-triacetyloxy-6-(3-cyclohexyloxy-4-hydroxy-2-oxochromen-7-yl)oxyoxan-2-yl]methyl acetate?

The InChIKey is VZNGGGIHONTTSR-LQVCRCPSSA-N. The full InChI is InChI=1S/C29H34O14/c1-14(30)36-13-22-24(37-15(2)31)26(38-16(3)32)27(39-17(4)33)29(43-22)41-19-10-11-20-21(12-19)42-28(35)25(23(20)34)40-18-8-6-5-7-9-18/h10-12,18,22,24,26-27,29,34H,5-9,13H2,1-4H3/t22-,24+,26+,27-,29-/m1/s1.

What are the key properties of [(2R,3S,4S,5R,6S)-3,4,5-triacetyloxy-6-(3-cyclohexyloxy-4-hydroxy-2-oxochromen-7-yl)oxyoxan-2-yl]methyl acetate?

[(2R,3S,4S,5R,6S)-3,4,5-triacetyloxy-6-(3-cyclohexyloxy-4-hydroxy-2-oxochromen-7-yl)oxyoxan-2-yl]methyl acetate has a molecular weight of 606.58 g/mol, XLogP of 2.67, 9 rotatable bonds, 1 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R,3S,4S,5R,6S)-3,4,5-triacetyloxy-6-(3-cyclohexyloxy-4-hydroxy-2-oxochromen-7-yl)oxyoxan-2-yl]methyl acetate is sourced from PubChem (CID 54735873), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).