[(2S,4S,6S)-2-[3,4-dihydroxy-5-[4-(2-oxoethyl)cyclohexyl]oxyphenyl]-6-[2-(4-hydroxy-3-methoxyphenyl)ethyl]oxan-4-yl] acetate

C30H38O9 — CID 163084458

About [(2S,4S,6S)-2-[3,4-dihydroxy-5-[4-(2-oxoethyl)cyclohexyl]oxyphenyl]-6-[2-(4-hydroxy-3-methoxyphenyl)ethyl]oxan-4-yl] acetate

[(2S,4S,6S)-2-[3,4-dihydroxy-5-[4-(2-oxoethyl)cyclohexyl]oxyphenyl]-6-[2-(4-hydroxy-3-methoxyphenyl)ethyl]oxan-4-yl] acetate (PubChem CID 163084458) has the molecular formula C30H38O9 and a molecular weight of 542.63 g/mol. Its IUPAC name is [(2S,4S,6S)-2-[3,4-dihydroxy-5-[4-(2-oxoethyl)cyclohexyl]oxyphenyl]-6-[2-(4-hydroxy-3-methoxyphenyl)ethyl]oxan-4-yl] acetate.

Molecular Properties

• Compound Name: [(2S,4S,6S)-2-[3,4-dihydroxy-5-[4-(2-oxoethyl)cyclohexyl]oxyphenyl]-6-[2-(4-hydroxy-3-methoxyphenyl)ethyl]oxan-4-yl] acetate
• PubChem CID: 163084458
• Molecular Formula: C30H38O9
• Molecular Weight: 542.63 g/mol
• Exact Mass: 542.25
• IUPAC Name: [(2S,4S,6S)-2-[3,4-dihydroxy-5-[4-(2-oxoethyl)cyclohexyl]oxyphenyl]-6-[2-(4-hydroxy-3-methoxyphenyl)ethyl]oxan-4-yl] acetate
• SMILES: COc1cc(CC[C@H]2C[C@H](OC(C)=O)C[C@@H](c3cc(O)c(O)c(OC4CCC(CC=O)CC4)c3)O2)ccc1O
• InChI: InChI=1S/C30H38O9/c1-18(32)37-24-16-23(9-5-20-6-10-25(33)28(13-20)36-2)39-27(17-24)21-14-26(34)30(35)29(15-21)38-22-7-3-19(4-8-22)11-12-31/h6,10,12-15,19,22-24,27,33-35H,3-5,7-9,11,16-17H2,1-2H3/t19?,22?,23-,24-,27-/m0/s1
• InChIKey: GJFLPBGNLPXCPD-KZSHBQMTSA-N
• XLogP: 5.12
• TPSA: 131.75 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 10
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	542.63
LogP ≤ 5	5.12
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(2S,4S,6S)-2-[3,4-dihydroxy-5-[4-(2-oxoethyl)cyclohexyl]oxyphenyl]-6-[2-(4-hydroxy-3-methoxyphenyl)ethyl]oxan-4-yl] acetate?

The IUPAC name of [(2S,4S,6S)-2-[3,4-dihydroxy-5-[4-(2-oxoethyl)cyclohexyl]oxyphenyl]-6-[2-(4-hydroxy-3-methoxyphenyl)ethyl]oxan-4-yl] acetate (CID 163084458) is [(2S,4S,6S)-2-[3,4-dihydroxy-5-[4-(2-oxoethyl)cyclohexyl]oxyphenyl]-6-[2-(4-hydroxy-3-methoxyphenyl)ethyl]oxan-4-yl] acetate.

What is the SMILES notation for [(2S,4S,6S)-2-[3,4-dihydroxy-5-[4-(2-oxoethyl)cyclohexyl]oxyphenyl]-6-[2-(4-hydroxy-3-methoxyphenyl)ethyl]oxan-4-yl] acetate?

The canonical SMILES for [(2S,4S,6S)-2-[3,4-dihydroxy-5-[4-(2-oxoethyl)cyclohexyl]oxyphenyl]-6-[2-(4-hydroxy-3-methoxyphenyl)ethyl]oxan-4-yl] acetate is COc1cc(CC[C@H]2C[C@H](OC(C)=O)C[C@@H](c3cc(O)c(O)c(OC4CCC(CC=O)CC4)c3)O2)ccc1O.

What is the InChIKey of [(2S,4S,6S)-2-[3,4-dihydroxy-5-[4-(2-oxoethyl)cyclohexyl]oxyphenyl]-6-[2-(4-hydroxy-3-methoxyphenyl)ethyl]oxan-4-yl] acetate?

The InChIKey is GJFLPBGNLPXCPD-KZSHBQMTSA-N. The full InChI is InChI=1S/C30H38O9/c1-18(32)37-24-16-23(9-5-20-6-10-25(33)28(13-20)36-2)39-27(17-24)21-14-26(34)30(35)29(15-21)38-22-7-3-19(4-8-22)11-12-31/h6,10,12-15,19,22-24,27,33-35H,3-5,7-9,11,16-17H2,1-2H3/t19?,22?,23-,24-,27-/m0/s1.

What are the key properties of [(2S,4S,6S)-2-[3,4-dihydroxy-5-[4-(2-oxoethyl)cyclohexyl]oxyphenyl]-6-[2-(4-hydroxy-3-methoxyphenyl)ethyl]oxan-4-yl] acetate?

[(2S,4S,6S)-2-[3,4-dihydroxy-5-[4-(2-oxoethyl)cyclohexyl]oxyphenyl]-6-[2-(4-hydroxy-3-methoxyphenyl)ethyl]oxan-4-yl] acetate has a molecular weight of 542.63 g/mol, XLogP of 5.12, 10 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for [(2S,4S,6S)-2-[3,4-dihydroxy-5-[4-(2-oxoethyl)cyclohexyl]oxyphenyl]-6-[2-(4-hydroxy-3-methoxyphenyl)ethyl]oxan-4-yl] acetate is sourced from PubChem (CID 163084458), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).