(2R)-2-[(4R)-4,12-dimethyltridecyl]-5,7,8-trimethyl-3,4-dihydro-2H-chromen-6-ol

C27H46O2 — CID 156640168

About (2R)-2-[(4R)-4,12-dimethyltridecyl]-5,7,8-trimethyl-3,4-dihydro-2H-chromen-6-ol

(2R)-2-[(4R)-4,12-dimethyltridecyl]-5,7,8-trimethyl-3,4-dihydro-2H-chromen-6-ol (PubChem CID 156640168) has the molecular formula C27H46O2 and a molecular weight of 402.66 g/mol. Its IUPAC name is (2R)-2-[(4R)-4,12-dimethyltridecyl]-5,7,8-trimethyl-3,4-dihydro-2H-chromen-6-ol.

Molecular Properties

• Compound Name: (2R)-2-[(4R)-4,12-dimethyltridecyl]-5,7,8-trimethyl-3,4-dihydro-2H-chromen-6-ol
• PubChem CID: 156640168
• Molecular Formula: C27H46O2
• Molecular Weight: 402.66 g/mol
• Exact Mass: 402.35
• IUPAC Name: (2R)-2-[(4R)-4,12-dimethyltridecyl]-5,7,8-trimethyl-3,4-dihydro-2H-chromen-6-ol
• SMILES: Cc1c(C)c2c(c(C)c1O)CC[C@@H](CCC[C@H](C)CCCCCCCC(C)C)O2
• InChI: InChI=1S/C27H46O2/c1-19(2)13-10-8-7-9-11-14-20(3)15-12-16-24-17-18-25-23(6)26(28)21(4)22(5)27(25)29-24/h19-20,24,28H,7-18H2,1-6H3/t20-,24-/m1/s1
• InChIKey: LSHDTSKHTLPGNT-HYBUGGRVSA-N
• XLogP: 8.20
• TPSA: 29.46 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 2
• Rotatable Bonds: 12
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	402.66
LogP ≤ 5	8.20
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[(4R)-4,12-dimethyltridecyl]-5,7,8-trimethyl-3,4-dihydro-2H-chromen-6-ol?

The IUPAC name of (2R)-2-[(4R)-4,12-dimethyltridecyl]-5,7,8-trimethyl-3,4-dihydro-2H-chromen-6-ol (CID 156640168) is (2R)-2-[(4R)-4,12-dimethyltridecyl]-5,7,8-trimethyl-3,4-dihydro-2H-chromen-6-ol.

What is the SMILES notation for (2R)-2-[(4R)-4,12-dimethyltridecyl]-5,7,8-trimethyl-3,4-dihydro-2H-chromen-6-ol?

The canonical SMILES for (2R)-2-[(4R)-4,12-dimethyltridecyl]-5,7,8-trimethyl-3,4-dihydro-2H-chromen-6-ol is Cc1c(C)c2c(c(C)c1O)CC[C@@H](CCC[C@H](C)CCCCCCCC(C)C)O2.

What is the InChIKey of (2R)-2-[(4R)-4,12-dimethyltridecyl]-5,7,8-trimethyl-3,4-dihydro-2H-chromen-6-ol?

The InChIKey is LSHDTSKHTLPGNT-HYBUGGRVSA-N. The full InChI is InChI=1S/C27H46O2/c1-19(2)13-10-8-7-9-11-14-20(3)15-12-16-24-17-18-25-23(6)26(28)21(4)22(5)27(25)29-24/h19-20,24,28H,7-18H2,1-6H3/t20-,24-/m1/s1.

What are the key properties of (2R)-2-[(4R)-4,12-dimethyltridecyl]-5,7,8-trimethyl-3,4-dihydro-2H-chromen-6-ol?

(2R)-2-[(4R)-4,12-dimethyltridecyl]-5,7,8-trimethyl-3,4-dihydro-2H-chromen-6-ol has a molecular weight of 402.66 g/mol, XLogP of 8.20, 12 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-2-[(4R)-4,12-dimethyltridecyl]-5,7,8-trimethyl-3,4-dihydro-2H-chromen-6-ol is sourced from PubChem (CID 156640168), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).