(2R)-2,7,8-trimethyl-2-[(4R,8R)-4,8,12-trimethyltridecyl]-3,4-dihydrochromene-5,6-dione

C28H46O3 — CID 101431997

About (2R)-2,7,8-trimethyl-2-[(4R,8R)-4,8,12-trimethyltridecyl]-3,4-dihydrochromene-5,6-dione

(2R)-2,7,8-trimethyl-2-[(4R,8R)-4,8,12-trimethyltridecyl]-3,4-dihydrochromene-5,6-dione (PubChem CID 101431997) has the molecular formula C28H46O3 and a molecular weight of 430.67 g/mol. Its IUPAC name is (2R)-2,7,8-trimethyl-2-[(4R,8R)-4,8,12-trimethyltridecyl]-3,4-dihydrochromene-5,6-dione.

Molecular Properties

• Compound Name: (2R)-2,7,8-trimethyl-2-[(4R,8R)-4,8,12-trimethyltridecyl]-3,4-dihydrochromene-5,6-dione
• PubChem CID: 101431997
• Molecular Formula: C28H46O3
• Molecular Weight: 430.67 g/mol
• Exact Mass: 430.34
• IUPAC Name: (2R)-2,7,8-trimethyl-2-[(4R,8R)-4,8,12-trimethyltridecyl]-3,4-dihydrochromene-5,6-dione
• SMILES: CC1=C(C)C2=C(CC[C@@](C)(CCC[C@H](C)CCC[C@H](C)CCCC(C)C)O2)C(=O)C1=O
• InChI: InChI=1S/C28H46O3/c1-19(2)11-8-12-20(3)13-9-14-21(4)15-10-17-28(7)18-16-24-26(30)25(29)22(5)23(6)27(24)31-28/h19-21H,8-18H2,1-7H3/t20-,21-,28-/m1/s1
• InChIKey: RSZXKWBTKBZXNW-UMQWNRPGSA-N
• XLogP: 7.74
• TPSA: 43.37 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 12
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	430.67
LogP ≤ 5	7.74
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'quinone_D(2)', 'substructure': 'N/A'}, {'alert_name': 'chinone_2', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of (2R)-2,7,8-trimethyl-2-[(4R,8R)-4,8,12-trimethyltridecyl]-3,4-dihydrochromene-5,6-dione (CID 101431997) is (2R)-2,7,8-trimethyl-2-[(4R,8R)-4,8,12-trimethyltridecyl]-3,4-dihydrochromene-5,6-dione.

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

The canonical SMILES for (2R)-2,7,8-trimethyl-2-[(4R,8R)-4,8,12-trimethyltridecyl]-3,4-dihydrochromene-5,6-dione is CC1=C(C)C2=C(CC[C@@](C)(CCC[C@H](C)CCC[C@H](C)CCCC(C)C)O2)C(=O)C1=O.

What is the InChIKey of (2R)-2,7,8-trimethyl-2-[(4R,8R)-4,8,12-trimethyltridecyl]-3,4-dihydrochromene-5,6-dione?

The InChIKey is RSZXKWBTKBZXNW-UMQWNRPGSA-N. The full InChI is InChI=1S/C28H46O3/c1-19(2)11-8-12-20(3)13-9-14-21(4)15-10-17-28(7)18-16-24-26(30)25(29)22(5)23(6)27(24)31-28/h19-21H,8-18H2,1-7H3/t20-,21-,28-/m1/s1.

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

(2R)-2,7,8-trimethyl-2-[(4R,8R)-4,8,12-trimethyltridecyl]-3,4-dihydrochromene-5,6-dione has a molecular weight of 430.67 g/mol, XLogP of 7.74, 12 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-2,7,8-trimethyl-2-[(4R,8R)-4,8,12-trimethyltridecyl]-3,4-dihydrochromene-5,6-dione is sourced from PubChem (CID 101431997), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).