2,4,4,5,7,8-hexamethyl-2-pentyl-4a,5,6,7,8,8a-hexahydro-3H-chromen-6-ol

C20H38O2 — CID 166592135

IUPAC2,4,4,5,7,8-hexamethyl-2-pentyl-4a,5,6,7,8,8a-hexahydro-3H-chromen-6-ol
SMILESCCCCCC1(C)CC(C)(C)C2C(C)C(O)C(C)C(C)C2O1
InChIInChI=1S/C20H38O2/c1-8-9-10-11-20(7)12-19(5,6)16-15(4)17(21)13(2)14(3)18(16)22-20/h13-18,21H,8-12H2,1-7H3
InChIKeyFJZBFZGMKAPSNB-UHFFFAOYSA-N
MW310.52 g/mol
LogP5.04
Rot. Bonds4

About 2,4,4,5,7,8-hexamethyl-2-pentyl-4a,5,6,7,8,8a-hexahydro-3H-chromen-6-ol

2,4,4,5,7,8-hexamethyl-2-pentyl-4a,5,6,7,8,8a-hexahydro-3H-chromen-6-ol (PubChem CID 166592135) has the molecular formula C20H38O2 and a molecular weight of 310.52 g/mol. Its IUPAC name is 2,4,4,5,7,8-hexamethyl-2-pentyl-4a,5,6,7,8,8a-hexahydro-3H-chromen-6-ol.

Molecular Properties

Compound Name2,4,4,5,7,8-hexamethyl-2-pentyl-4a,5,6,7,8,8a-hexahydro-3H-chromen-6-ol
PubChem CID166592135
Molecular FormulaC20H38O2
Molecular Weight310.52 g/mol
Exact Mass310.29
IUPAC Name2,4,4,5,7,8-hexamethyl-2-pentyl-4a,5,6,7,8,8a-hexahydro-3H-chromen-6-ol
SMILESCCCCCC1(C)CC(C)(C)C2C(C)C(O)C(C)C(C)C2O1
InChIInChI=1S/C20H38O2/c1-8-9-10-11-20(7)12-19(5,6)16-15(4)17(21)13(2)14(3)18(16)22-20/h13-18,21H,8-12H2,1-7H3
InChIKeyFJZBFZGMKAPSNB-UHFFFAOYSA-N
XLogP5.04
TPSA29.46 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500310.52
LogP ≤ 55.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2,4,4,5,7,8-hexamethyl-2-pentyl-4a,5,6,7,8,8a-hexahydro-3H-chromen-6-ol?
The IUPAC name of 2,4,4,5,7,8-hexamethyl-2-pentyl-4a,5,6,7,8,8a-hexahydro-3H-chromen-6-ol (CID 166592135) is 2,4,4,5,7,8-hexamethyl-2-pentyl-4a,5,6,7,8,8a-hexahydro-3H-chromen-6-ol.
What is the SMILES notation for 2,4,4,5,7,8-hexamethyl-2-pentyl-4a,5,6,7,8,8a-hexahydro-3H-chromen-6-ol?
The canonical SMILES for 2,4,4,5,7,8-hexamethyl-2-pentyl-4a,5,6,7,8,8a-hexahydro-3H-chromen-6-ol is CCCCCC1(C)CC(C)(C)C2C(C)C(O)C(C)C(C)C2O1.
What is the InChIKey of 2,4,4,5,7,8-hexamethyl-2-pentyl-4a,5,6,7,8,8a-hexahydro-3H-chromen-6-ol?
The InChIKey is FJZBFZGMKAPSNB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H38O2/c1-8-9-10-11-20(7)12-19(5,6)16-15(4)17(21)13(2)14(3)18(16)22-20/h13-18,21H,8-12H2,1-7H3.
What are the key properties of 2,4,4,5,7,8-hexamethyl-2-pentyl-4a,5,6,7,8,8a-hexahydro-3H-chromen-6-ol?
2,4,4,5,7,8-hexamethyl-2-pentyl-4a,5,6,7,8,8a-hexahydro-3H-chromen-6-ol has a molecular weight of 310.52 g/mol, XLogP of 5.04, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4,4,5,7,8-hexamethyl-2-pentyl-4a,5,6,7,8,8a-hexahydro-3H-chromen-6-ol is sourced from PubChem (CID 166592135), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).