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

C21H35O2- — CID 59271272

IUPAC8a-ethyl-2,7,8-trimethyl-2-(4-methylhexyl)-4,6-dihydro-3H-chromen-6-ol
SMILES[CH2-]CC(C)CCCC1(C)CCC2=CC(O)C(C)=C(C)C2(CC)O1
InChIInChI=1S/C21H35O2/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,1,7-13H2,2-6H3/q-1
InChIKeyCAZCZGJFFVSLHM-UHFFFAOYSA-N
MW319.51 g/mol
LogP5.37
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 59271272) has the molecular formula C21H35O2- and a molecular weight of 319.51 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 CID59271272
Molecular FormulaC21H35O2-
Molecular Weight319.51 g/mol
Exact Mass319.26
IUPAC Name8a-ethyl-2,7,8-trimethyl-2-(4-methylhexyl)-4,6-dihydro-3H-chromen-6-ol
SMILES[CH2-]CC(C)CCCC1(C)CCC2=CC(O)C(C)=C(C)C2(CC)O1
InChIInChI=1S/C21H35O2/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,1,7-13H2,2-6H3/q-1
InChIKeyCAZCZGJFFVSLHM-UHFFFAOYSA-N
XLogP5.37
TPSA29.46 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500319.51
LogP ≤ 55.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'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 59271272) 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 [CH2-]CC(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 CAZCZGJFFVSLHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H35O2/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,1,7-13H2,2-6H3/q-1.
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 319.51 g/mol, XLogP of 5.37, 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 59271272), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).