[(2R,3S)-5,7-diacetyloxy-2-(3,4-diacetyloxyphenyl)-3,4-dihydro-2H-chromen-3-yl] dodecanoate

C35H44O11 — CID 171119461

About [(2R,3S)-5,7-diacetyloxy-2-(3,4-diacetyloxyphenyl)-3,4-dihydro-2H-chromen-3-yl] dodecanoate

[(2R,3S)-5,7-diacetyloxy-2-(3,4-diacetyloxyphenyl)-3,4-dihydro-2H-chromen-3-yl] dodecanoate (PubChem CID 171119461) has the molecular formula C35H44O11 and a molecular weight of 640.73 g/mol. Its IUPAC name is [(2R,3S)-5,7-diacetyloxy-2-(3,4-diacetyloxyphenyl)-3,4-dihydro-2H-chromen-3-yl] dodecanoate.

Molecular Properties

• Compound Name: [(2R,3S)-5,7-diacetyloxy-2-(3,4-diacetyloxyphenyl)-3,4-dihydro-2H-chromen-3-yl] dodecanoate
• PubChem CID: 171119461
• Molecular Formula: C35H44O11
• Molecular Weight: 640.73 g/mol
• Exact Mass: 640.29
• IUPAC Name: [(2R,3S)-5,7-diacetyloxy-2-(3,4-diacetyloxyphenyl)-3,4-dihydro-2H-chromen-3-yl] dodecanoate
• SMILES: CCCCCCCCCCCC(=O)O[C@H]1Cc2c(OC(C)=O)cc(OC(C)=O)cc2O[C@@H]1c1ccc(OC(C)=O)c(OC(C)=O)c1
• InChI: InChI=1S/C35H44O11/c1-6-7-8-9-10-11-12-13-14-15-34(40)45-33-21-28-30(43-24(4)38)19-27(41-22(2)36)20-31(28)46-35(33)26-16-17-29(42-23(3)37)32(18-26)44-25(5)39/h16-20,33,35H,6-15,21H2,1-5H3/t33-,35+/m0/s1
• InChIKey: SFKWOJKATULLSM-QWOOXDRHSA-N
• XLogP: 6.90
• TPSA: 140.73 Ų
• H-Bond Acceptors: 11
• Rotatable Bonds: 16
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	640.73
LogP ≤ 5	6.90
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(2R,3S)-5,7-diacetyloxy-2-(3,4-diacetyloxyphenyl)-3,4-dihydro-2H-chromen-3-yl] dodecanoate?

The IUPAC name of [(2R,3S)-5,7-diacetyloxy-2-(3,4-diacetyloxyphenyl)-3,4-dihydro-2H-chromen-3-yl] dodecanoate (CID 171119461) is [(2R,3S)-5,7-diacetyloxy-2-(3,4-diacetyloxyphenyl)-3,4-dihydro-2H-chromen-3-yl] dodecanoate.

What is the SMILES notation for [(2R,3S)-5,7-diacetyloxy-2-(3,4-diacetyloxyphenyl)-3,4-dihydro-2H-chromen-3-yl] dodecanoate?

The canonical SMILES for [(2R,3S)-5,7-diacetyloxy-2-(3,4-diacetyloxyphenyl)-3,4-dihydro-2H-chromen-3-yl] dodecanoate is CCCCCCCCCCCC(=O)O[C@H]1Cc2c(OC(C)=O)cc(OC(C)=O)cc2O[C@@H]1c1ccc(OC(C)=O)c(OC(C)=O)c1.

What is the InChIKey of [(2R,3S)-5,7-diacetyloxy-2-(3,4-diacetyloxyphenyl)-3,4-dihydro-2H-chromen-3-yl] dodecanoate?

The InChIKey is SFKWOJKATULLSM-QWOOXDRHSA-N. The full InChI is InChI=1S/C35H44O11/c1-6-7-8-9-10-11-12-13-14-15-34(40)45-33-21-28-30(43-24(4)38)19-27(41-22(2)36)20-31(28)46-35(33)26-16-17-29(42-23(3)37)32(18-26)44-25(5)39/h16-20,33,35H,6-15,21H2,1-5H3/t33-,35+/m0/s1.

What are the key properties of [(2R,3S)-5,7-diacetyloxy-2-(3,4-diacetyloxyphenyl)-3,4-dihydro-2H-chromen-3-yl] dodecanoate?

[(2R,3S)-5,7-diacetyloxy-2-(3,4-diacetyloxyphenyl)-3,4-dihydro-2H-chromen-3-yl] dodecanoate has a molecular weight of 640.73 g/mol, XLogP of 6.90, 16 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R,3S)-5,7-diacetyloxy-2-(3,4-diacetyloxyphenyl)-3,4-dihydro-2H-chromen-3-yl] dodecanoate is sourced from PubChem (CID 171119461), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).