[4-[(2S)-3-cyclohexyl-1-ethoxy-1-oxopropan-2-yl]oxy-5-hydroxy-6-(hydroxymethyl)-2-[3-methyl-2-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxycyclohexyl]oxyoxan-3-yl] benzoate

C37H56O14 — CID 59757297

About [4-[(2S)-3-cyclohexyl-1-ethoxy-1-oxopropan-2-yl]oxy-5-hydroxy-6-(hydroxymethyl)-2-[3-methyl-2-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxycyclohexyl]oxyoxan-3-yl] benzoate

[4-[(2S)-3-cyclohexyl-1-ethoxy-1-oxopropan-2-yl]oxy-5-hydroxy-6-(hydroxymethyl)-2-[3-methyl-2-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxycyclohexyl]oxyoxan-3-yl] benzoate (PubChem CID 59757297) has the molecular formula C37H56O14 and a molecular weight of 724.84 g/mol. Its IUPAC name is [4-[(2S)-3-cyclohexyl-1-ethoxy-1-oxopropan-2-yl]oxy-5-hydroxy-6-(hydroxymethyl)-2-[3-methyl-2-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxycyclohexyl]oxyoxan-3-yl] benzoate.

Molecular Properties

• Compound Name: [4-[(2S)-3-cyclohexyl-1-ethoxy-1-oxopropan-2-yl]oxy-5-hydroxy-6-(hydroxymethyl)-2-[3-methyl-2-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxycyclohexyl]oxyoxan-3-yl] benzoate
• PubChem CID: 59757297
• Molecular Formula: C37H56O14
• Molecular Weight: 724.84 g/mol
• Exact Mass: 724.37
• IUPAC Name: [4-[(2S)-3-cyclohexyl-1-ethoxy-1-oxopropan-2-yl]oxy-5-hydroxy-6-(hydroxymethyl)-2-[3-methyl-2-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxycyclohexyl]oxyoxan-3-yl] benzoate
• SMILES: CCOC(=O)[C@H](CC1CCCCC1)OC1C(O)C(CO)OC(OC2CCCC(C)C2OC2OC(C)C(O)C(O)C2O)C1OC(=O)c1ccccc1
• InChI: InChI=1S/C37H56O14/c1-4-45-35(44)25(18-22-13-7-5-8-14-22)47-32-28(40)26(19-38)49-37(33(32)50-34(43)23-15-9-6-10-16-23)48-24-17-11-12-20(2)31(24)51-36-30(42)29(41)27(39)21(3)46-36/h6,9-10,15-16,20-22,24-33,36-42H,4-5,7-8,11-14,17-19H2,1-3H3/t20?,21?,24?,25-,26?,27?,28?,29?,30?,31?,32?,33?,36?,37?/m0/s1
• InChIKey: UCUSZFALVSAQKM-UWEWYDGRSA-N
• XLogP: 2.00
• TPSA: 199.90 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 14
• Rotatable Bonds: 13
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	724.84
LogP ≤ 5	2.00
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	14

Frequently Asked Questions

What is the IUPAC name of [4-[(2S)-3-cyclohexyl-1-ethoxy-1-oxopropan-2-yl]oxy-5-hydroxy-6-(hydroxymethyl)-2-[3-methyl-2-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxycyclohexyl]oxyoxan-3-yl] benzoate?

The IUPAC name of [4-[(2S)-3-cyclohexyl-1-ethoxy-1-oxopropan-2-yl]oxy-5-hydroxy-6-(hydroxymethyl)-2-[3-methyl-2-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxycyclohexyl]oxyoxan-3-yl] benzoate (CID 59757297) is [4-[(2S)-3-cyclohexyl-1-ethoxy-1-oxopropan-2-yl]oxy-5-hydroxy-6-(hydroxymethyl)-2-[3-methyl-2-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxycyclohexyl]oxyoxan-3-yl] benzoate.

What is the SMILES notation for [4-[(2S)-3-cyclohexyl-1-ethoxy-1-oxopropan-2-yl]oxy-5-hydroxy-6-(hydroxymethyl)-2-[3-methyl-2-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxycyclohexyl]oxyoxan-3-yl] benzoate?

The canonical SMILES for [4-[(2S)-3-cyclohexyl-1-ethoxy-1-oxopropan-2-yl]oxy-5-hydroxy-6-(hydroxymethyl)-2-[3-methyl-2-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxycyclohexyl]oxyoxan-3-yl] benzoate is CCOC(=O)[C@H](CC1CCCCC1)OC1C(O)C(CO)OC(OC2CCCC(C)C2OC2OC(C)C(O)C(O)C2O)C1OC(=O)c1ccccc1.

What is the InChIKey of [4-[(2S)-3-cyclohexyl-1-ethoxy-1-oxopropan-2-yl]oxy-5-hydroxy-6-(hydroxymethyl)-2-[3-methyl-2-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxycyclohexyl]oxyoxan-3-yl] benzoate?

The InChIKey is UCUSZFALVSAQKM-UWEWYDGRSA-N. The full InChI is InChI=1S/C37H56O14/c1-4-45-35(44)25(18-22-13-7-5-8-14-22)47-32-28(40)26(19-38)49-37(33(32)50-34(43)23-15-9-6-10-16-23)48-24-17-11-12-20(2)31(24)51-36-30(42)29(41)27(39)21(3)46-36/h6,9-10,15-16,20-22,24-33,36-42H,4-5,7-8,11-14,17-19H2,1-3H3/t20?,21?,24?,25-,26?,27?,28?,29?,30?,31?,32?,33?,36?,37?/m0/s1.

What are the key properties of [4-[(2S)-3-cyclohexyl-1-ethoxy-1-oxopropan-2-yl]oxy-5-hydroxy-6-(hydroxymethyl)-2-[3-methyl-2-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxycyclohexyl]oxyoxan-3-yl] benzoate?

[4-[(2S)-3-cyclohexyl-1-ethoxy-1-oxopropan-2-yl]oxy-5-hydroxy-6-(hydroxymethyl)-2-[3-methyl-2-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxycyclohexyl]oxyoxan-3-yl] benzoate has a molecular weight of 724.84 g/mol, XLogP of 2.00, 13 rotatable bonds, 5 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[(2S)-3-cyclohexyl-1-ethoxy-1-oxopropan-2-yl]oxy-5-hydroxy-6-(hydroxymethyl)-2-[3-methyl-2-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxycyclohexyl]oxyoxan-3-yl] benzoate is sourced from PubChem (CID 59757297), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).