[(2R)-2-amino-5,7,8-trimethyl-2-(4,8,12-trimethyltridecyl)-3,4-dihydrochromen-6-yl] acetate

C30H51NO3 — CID 134186048

About [(2R)-2-amino-5,7,8-trimethyl-2-(4,8,12-trimethyltridecyl)-3,4-dihydrochromen-6-yl] acetate

[(2R)-2-amino-5,7,8-trimethyl-2-(4,8,12-trimethyltridecyl)-3,4-dihydrochromen-6-yl] acetate (PubChem CID 134186048) has the molecular formula C30H51NO3 and a molecular weight of 473.74 g/mol. Its IUPAC name is [(2R)-2-amino-5,7,8-trimethyl-2-(4,8,12-trimethyltridecyl)-3,4-dihydrochromen-6-yl] acetate.

Molecular Properties

• Compound Name: [(2R)-2-amino-5,7,8-trimethyl-2-(4,8,12-trimethyltridecyl)-3,4-dihydrochromen-6-yl] acetate
• PubChem CID: 134186048
• Molecular Formula: C30H51NO3
• Molecular Weight: 473.74 g/mol
• Exact Mass: 473.39
• IUPAC Name: [(2R)-2-amino-5,7,8-trimethyl-2-(4,8,12-trimethyltridecyl)-3,4-dihydrochromen-6-yl] acetate
• SMILES: CC(=O)Oc1c(C)c(C)c2c(c1C)CC[C@@](N)(CCCC(C)CCCC(C)CCCC(C)C)O2
• InChI: InChI=1S/C30H51NO3/c1-20(2)12-9-13-21(3)14-10-15-22(4)16-11-18-30(31)19-17-27-25(7)28(33-26(8)32)23(5)24(6)29(27)34-30/h20-22H,9-19,31H2,1-8H3/t21?,22?,30-/m1/s1
• InChIKey: FJHRFULINQNDIF-SWFUTCNKSA-N
• XLogP: 7.96
• TPSA: 61.55 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 13
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	473.74
LogP ≤ 5	7.96
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(2R)-2-amino-5,7,8-trimethyl-2-(4,8,12-trimethyltridecyl)-3,4-dihydrochromen-6-yl] acetate?

The IUPAC name of [(2R)-2-amino-5,7,8-trimethyl-2-(4,8,12-trimethyltridecyl)-3,4-dihydrochromen-6-yl] acetate (CID 134186048) is [(2R)-2-amino-5,7,8-trimethyl-2-(4,8,12-trimethyltridecyl)-3,4-dihydrochromen-6-yl] acetate.

What is the SMILES notation for [(2R)-2-amino-5,7,8-trimethyl-2-(4,8,12-trimethyltridecyl)-3,4-dihydrochromen-6-yl] acetate?

The canonical SMILES for [(2R)-2-amino-5,7,8-trimethyl-2-(4,8,12-trimethyltridecyl)-3,4-dihydrochromen-6-yl] acetate is CC(=O)Oc1c(C)c(C)c2c(c1C)CC[C@@](N)(CCCC(C)CCCC(C)CCCC(C)C)O2.

What is the InChIKey of [(2R)-2-amino-5,7,8-trimethyl-2-(4,8,12-trimethyltridecyl)-3,4-dihydrochromen-6-yl] acetate?

The InChIKey is FJHRFULINQNDIF-SWFUTCNKSA-N. The full InChI is InChI=1S/C30H51NO3/c1-20(2)12-9-13-21(3)14-10-15-22(4)16-11-18-30(31)19-17-27-25(7)28(33-26(8)32)23(5)24(6)29(27)34-30/h20-22H,9-19,31H2,1-8H3/t21?,22?,30-/m1/s1.

What are the key properties of [(2R)-2-amino-5,7,8-trimethyl-2-(4,8,12-trimethyltridecyl)-3,4-dihydrochromen-6-yl] acetate?

[(2R)-2-amino-5,7,8-trimethyl-2-(4,8,12-trimethyltridecyl)-3,4-dihydrochromen-6-yl] acetate has a molecular weight of 473.74 g/mol, XLogP of 7.96, 13 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R)-2-amino-5,7,8-trimethyl-2-(4,8,12-trimethyltridecyl)-3,4-dihydrochromen-6-yl] acetate is sourced from PubChem (CID 134186048), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).