8a-ethyl-2,7,8-trimethyl-2-(4-methylhexyl)-4,6-dihydro-3H-chromen-6-ol

C21H36O2 — CID 59271273

IUPAC8a-ethyl-2,7,8-trimethyl-2-(4-methylhexyl)-4,6-dihydro-3H-chromen-6-ol
SMILESCCC(C)CCCC1(C)CCC2=CC(O)C(C)=C(C)C2(CC)O1
InChIInChI=1S/C21H36O2/c1-7-15(3)10-9-12-20(6)13-11-18-14-19(22)16(4)17(5)21(18,8-2)23-20/h14-15,19,22H,7-13H2,1-6H3
InChIKeyAEDOOVIQPBDCSS-UHFFFAOYSA-N
MW320.52 g/mol
LogP5.56
Rot. Bonds6

About 8a-ethyl-2,7,8-trimethyl-2-(4-methylhexyl)-4,6-dihydro-3H-chromen-6-ol

8a-ethyl-2,7,8-trimethyl-2-(4-methylhexyl)-4,6-dihydro-3H-chromen-6-ol (PubChem CID 59271273) has the molecular formula C21H36O2 and a molecular weight of 320.52 g/mol. Its IUPAC name is 8a-ethyl-2,7,8-trimethyl-2-(4-methylhexyl)-4,6-dihydro-3H-chromen-6-ol.

Molecular Properties

Compound Name8a-ethyl-2,7,8-trimethyl-2-(4-methylhexyl)-4,6-dihydro-3H-chromen-6-ol
PubChem CID59271273
Molecular FormulaC21H36O2
Molecular Weight320.52 g/mol
Exact Mass320.27
IUPAC Name8a-ethyl-2,7,8-trimethyl-2-(4-methylhexyl)-4,6-dihydro-3H-chromen-6-ol
SMILESCCC(C)CCCC1(C)CCC2=CC(O)C(C)=C(C)C2(CC)O1
InChIInChI=1S/C21H36O2/c1-7-15(3)10-9-12-20(6)13-11-18-14-19(22)16(4)17(5)21(18,8-2)23-20/h14-15,19,22H,7-13H2,1-6H3
InChIKeyAEDOOVIQPBDCSS-UHFFFAOYSA-N
XLogP5.56
TPSA29.46 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500320.52
LogP ≤ 55.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 8a-ethyl-2,7,8-trimethyl-2-(4-methylhexyl)-4,6-dihydro-3H-chromen-6-ol?
The IUPAC name of 8a-ethyl-2,7,8-trimethyl-2-(4-methylhexyl)-4,6-dihydro-3H-chromen-6-ol (CID 59271273) is 8a-ethyl-2,7,8-trimethyl-2-(4-methylhexyl)-4,6-dihydro-3H-chromen-6-ol.
What is the SMILES notation for 8a-ethyl-2,7,8-trimethyl-2-(4-methylhexyl)-4,6-dihydro-3H-chromen-6-ol?
The canonical SMILES for 8a-ethyl-2,7,8-trimethyl-2-(4-methylhexyl)-4,6-dihydro-3H-chromen-6-ol is CCC(C)CCCC1(C)CCC2=CC(O)C(C)=C(C)C2(CC)O1.
What is the InChIKey of 8a-ethyl-2,7,8-trimethyl-2-(4-methylhexyl)-4,6-dihydro-3H-chromen-6-ol?
The InChIKey is AEDOOVIQPBDCSS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H36O2/c1-7-15(3)10-9-12-20(6)13-11-18-14-19(22)16(4)17(5)21(18,8-2)23-20/h14-15,19,22H,7-13H2,1-6H3.
What are the key properties of 8a-ethyl-2,7,8-trimethyl-2-(4-methylhexyl)-4,6-dihydro-3H-chromen-6-ol?
8a-ethyl-2,7,8-trimethyl-2-(4-methylhexyl)-4,6-dihydro-3H-chromen-6-ol has a molecular weight of 320.52 g/mol, XLogP of 5.56, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 8a-ethyl-2,7,8-trimethyl-2-(4-methylhexyl)-4,6-dihydro-3H-chromen-6-ol is sourced from PubChem (CID 59271273), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).