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

C31H49NO3 — CID 58771202

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

[(2R)-5-cyano-2,7,8-trimethyl-2-[(4R,8R)-4,8,12-trimethyltridecyl]-3,4-dihydrochromen-6-yl] acetate (PubChem CID 58771202) has the molecular formula C31H49NO3 and a molecular weight of 483.74 g/mol. Its IUPAC name is [(2R)-5-cyano-2,7,8-trimethyl-2-[(4R,8R)-4,8,12-trimethyltridecyl]-3,4-dihydrochromen-6-yl] acetate.

Molecular Properties

• Compound Name: [(2R)-5-cyano-2,7,8-trimethyl-2-[(4R,8R)-4,8,12-trimethyltridecyl]-3,4-dihydrochromen-6-yl] acetate
• PubChem CID: 58771202
• Molecular Formula: C31H49NO3
• Molecular Weight: 483.74 g/mol
• Exact Mass: 483.37
• IUPAC Name: [(2R)-5-cyano-2,7,8-trimethyl-2-[(4R,8R)-4,8,12-trimethyltridecyl]-3,4-dihydrochromen-6-yl] acetate
• SMILES: CC(=O)Oc1c(C)c(C)c2c(c1C#N)CC[C@@](C)(CCC[C@H](C)CCC[C@H](C)CCCC(C)C)O2
• InChI: InChI=1S/C31H49NO3/c1-21(2)12-9-13-22(3)14-10-15-23(4)16-11-18-31(8)19-17-27-28(20-32)29(34-26(7)33)24(5)25(6)30(27)35-31/h21-23H,9-19H2,1-8H3/t22-,23-,31-/m1/s1
• InChIKey: OVKCSPNUCXRDPR-CEFNRUSXSA-N
• XLogP: 8.62
• TPSA: 59.32 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 13
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	483.74
LogP ≤ 5	8.62
H-Bond Donors ≤ 5	0
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)-5-cyano-2,7,8-trimethyl-2-[(4R,8R)-4,8,12-trimethyltridecyl]-3,4-dihydrochromen-6-yl] acetate?

The IUPAC name of [(2R)-5-cyano-2,7,8-trimethyl-2-[(4R,8R)-4,8,12-trimethyltridecyl]-3,4-dihydrochromen-6-yl] acetate (CID 58771202) is [(2R)-5-cyano-2,7,8-trimethyl-2-[(4R,8R)-4,8,12-trimethyltridecyl]-3,4-dihydrochromen-6-yl] acetate.

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

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

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

The InChIKey is OVKCSPNUCXRDPR-CEFNRUSXSA-N. The full InChI is InChI=1S/C31H49NO3/c1-21(2)12-9-13-22(3)14-10-15-23(4)16-11-18-31(8)19-17-27-28(20-32)29(34-26(7)33)24(5)25(6)30(27)35-31/h21-23H,9-19H2,1-8H3/t22-,23-,31-/m1/s1.

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

[(2R)-5-cyano-2,7,8-trimethyl-2-[(4R,8R)-4,8,12-trimethyltridecyl]-3,4-dihydrochromen-6-yl] acetate has a molecular weight of 483.74 g/mol, XLogP of 8.62, 13 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R)-5-cyano-2,7,8-trimethyl-2-[(4R,8R)-4,8,12-trimethyltridecyl]-3,4-dihydrochromen-6-yl] acetate is sourced from PubChem (CID 58771202), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).