(4R)-4-decyl-2-hydroxy-7,7-dimethyl-3,4,6,8-tetrahydro-2H-chromen-5-one

C21H36O3 — CID 102396316

IUPAC(4R)-4-decyl-2-hydroxy-7,7-dimethyl-3,4,6,8-tetrahydro-2H-chromen-5-one
SMILESCCCCCCCCCC[C@@H]1CC(O)OC2=C1C(=O)CC(C)(C)C2
InChIInChI=1S/C21H36O3/c1-4-5-6-7-8-9-10-11-12-16-13-19(23)24-18-15-21(2,3)14-17(22)20(16)18/h16,19,23H,4-15H2,1-3H3/t16-,19?/m1/s1
InChIKeyJOAHEGXZFUERHD-VTBWFHPJSA-N
MW336.52 g/mol
LogP5.52
Rot. Bonds9

About (4R)-4-decyl-2-hydroxy-7,7-dimethyl-3,4,6,8-tetrahydro-2H-chromen-5-one

(4R)-4-decyl-2-hydroxy-7,7-dimethyl-3,4,6,8-tetrahydro-2H-chromen-5-one (PubChem CID 102396316) has the molecular formula C21H36O3 and a molecular weight of 336.52 g/mol. Its IUPAC name is (4R)-4-decyl-2-hydroxy-7,7-dimethyl-3,4,6,8-tetrahydro-2H-chromen-5-one.

Molecular Properties

Compound Name(4R)-4-decyl-2-hydroxy-7,7-dimethyl-3,4,6,8-tetrahydro-2H-chromen-5-one
PubChem CID102396316
Molecular FormulaC21H36O3
Molecular Weight336.52 g/mol
Exact Mass336.27
IUPAC Name(4R)-4-decyl-2-hydroxy-7,7-dimethyl-3,4,6,8-tetrahydro-2H-chromen-5-one
SMILESCCCCCCCCCC[C@@H]1CC(O)OC2=C1C(=O)CC(C)(C)C2
InChIInChI=1S/C21H36O3/c1-4-5-6-7-8-9-10-11-12-16-13-19(23)24-18-15-21(2,3)14-17(22)20(16)18/h16,19,23H,4-15H2,1-3H3/t16-,19?/m1/s1
InChIKeyJOAHEGXZFUERHD-VTBWFHPJSA-N
XLogP5.52
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500336.52
LogP ≤ 55.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (4R)-4-decyl-2-hydroxy-7,7-dimethyl-3,4,6,8-tetrahydro-2H-chromen-5-one with MolForge

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Related Compounds

2-Hydroxy-4-methyl-2,3,4,6,7,8-hexahydrochromen-5-one
CID 130150914
(4R)-4-ethyl-2-hydroxy-7,7-dimethyl-3,4,6,8-tetrahydro-2H-chromen-5-one
CID 102396312
(4R)-2-hydroxy-7,7-dimethyl-4-propyl-3,4,6,8-tetrahydro-2H-chromen-5-one
CID 102396313
2-Ethoxy-7,7-dimethyl-2,3,4,6,7,8-hexahydro-5H-1-benzopyran-5-one
CID 13218025
2-hydroxy-7,7-dimethyl-3,4,6,8-tetrahydro-2H-chromen-5-one
CID 15783055
2-Ethoxy-4-ethyl-2,3,4,6,7,8-hexahydrochromen-5-one
CID 90110539
2-Ethoxy-4-methyl-2,3,4,6,7,8-hexahydrochromen-5-one
CID 90110972
2-Ethoxy-4-(2-methylpropyl)-2,3,4,6,7,8-hexahydrochromen-5-one
CID 90111636
2-Ethoxy-4,4,7,7-tetramethyl-2,3,6,8-tetrahydrochromen-5-one
CID 90111731
2-Butoxy-4-propan-2-yl-2,3,4,6,7,8-hexahydrochromen-5-one
CID 90112481
2-ethoxy-7,7-dimethyl-4-propan-2-yl-3,4,6,8-tetrahydro-2H-chromen-5-one
CID 90112592
2-Ethoxy-4-propyl-2,3,4,6,7,8-hexahydrochromen-5-one
CID 90112681

Frequently Asked Questions

What is the IUPAC name of (4R)-4-decyl-2-hydroxy-7,7-dimethyl-3,4,6,8-tetrahydro-2H-chromen-5-one?
The IUPAC name of (4R)-4-decyl-2-hydroxy-7,7-dimethyl-3,4,6,8-tetrahydro-2H-chromen-5-one (CID 102396316) is (4R)-4-decyl-2-hydroxy-7,7-dimethyl-3,4,6,8-tetrahydro-2H-chromen-5-one.
What is the SMILES notation for (4R)-4-decyl-2-hydroxy-7,7-dimethyl-3,4,6,8-tetrahydro-2H-chromen-5-one?
The canonical SMILES for (4R)-4-decyl-2-hydroxy-7,7-dimethyl-3,4,6,8-tetrahydro-2H-chromen-5-one is CCCCCCCCCC[C@@H]1CC(O)OC2=C1C(=O)CC(C)(C)C2.
What is the InChIKey of (4R)-4-decyl-2-hydroxy-7,7-dimethyl-3,4,6,8-tetrahydro-2H-chromen-5-one?
The InChIKey is JOAHEGXZFUERHD-VTBWFHPJSA-N. The full InChI is InChI=1S/C21H36O3/c1-4-5-6-7-8-9-10-11-12-16-13-19(23)24-18-15-21(2,3)14-17(22)20(16)18/h16,19,23H,4-15H2,1-3H3/t16-,19?/m1/s1.
What are the key properties of (4R)-4-decyl-2-hydroxy-7,7-dimethyl-3,4,6,8-tetrahydro-2H-chromen-5-one?
(4R)-4-decyl-2-hydroxy-7,7-dimethyl-3,4,6,8-tetrahydro-2H-chromen-5-one has a molecular weight of 336.52 g/mol, XLogP of 5.52, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4R)-4-decyl-2-hydroxy-7,7-dimethyl-3,4,6,8-tetrahydro-2H-chromen-5-one is sourced from PubChem (CID 102396316), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).