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

C17H28O3 — CID 102454113

IUPAC(3R)-3-hexyl-2-hydroxy-7,7-dimethyl-3,4,6,8-tetrahydro-2H-chromen-5-one
SMILESCCCCCC[C@@H]1CC2=C(CC(C)(C)CC2=O)OC1O
InChIInChI=1S/C17H28O3/c1-4-5-6-7-8-12-9-13-14(18)10-17(2,3)11-15(13)20-16(12)19/h12,16,19H,4-11H2,1-3H3/t12-,16?/m1/s1
InChIKeyLFHCFOKPWNBOBF-ZGTOLYCTSA-N
MW280.41 g/mol
LogP3.95
Rot. Bonds5

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

(3R)-3-hexyl-2-hydroxy-7,7-dimethyl-3,4,6,8-tetrahydro-2H-chromen-5-one (PubChem CID 102454113) has the molecular formula C17H28O3 and a molecular weight of 280.41 g/mol. Its IUPAC name is (3R)-3-hexyl-2-hydroxy-7,7-dimethyl-3,4,6,8-tetrahydro-2H-chromen-5-one.

Molecular Properties

Compound Name(3R)-3-hexyl-2-hydroxy-7,7-dimethyl-3,4,6,8-tetrahydro-2H-chromen-5-one
PubChem CID102454113
Molecular FormulaC17H28O3
Molecular Weight280.41 g/mol
Exact Mass280.20
IUPAC Name(3R)-3-hexyl-2-hydroxy-7,7-dimethyl-3,4,6,8-tetrahydro-2H-chromen-5-one
SMILESCCCCCC[C@@H]1CC2=C(CC(C)(C)CC2=O)OC1O
InChIInChI=1S/C17H28O3/c1-4-5-6-7-8-12-9-13-14(18)10-17(2,3)11-15(13)20-16(12)19/h12,16,19H,4-11H2,1-3H3/t12-,16?/m1/s1
InChIKeyLFHCFOKPWNBOBF-ZGTOLYCTSA-N
XLogP3.95
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.41
LogP ≤ 53.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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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-propan-2-yl-2,3,4,6,7,8-hexahydrochromen-5-one
CID 90112676

Frequently Asked Questions

What is the IUPAC name of (3R)-3-hexyl-2-hydroxy-7,7-dimethyl-3,4,6,8-tetrahydro-2H-chromen-5-one?
The IUPAC name of (3R)-3-hexyl-2-hydroxy-7,7-dimethyl-3,4,6,8-tetrahydro-2H-chromen-5-one (CID 102454113) is (3R)-3-hexyl-2-hydroxy-7,7-dimethyl-3,4,6,8-tetrahydro-2H-chromen-5-one.
What is the SMILES notation for (3R)-3-hexyl-2-hydroxy-7,7-dimethyl-3,4,6,8-tetrahydro-2H-chromen-5-one?
The canonical SMILES for (3R)-3-hexyl-2-hydroxy-7,7-dimethyl-3,4,6,8-tetrahydro-2H-chromen-5-one is CCCCCC[C@@H]1CC2=C(CC(C)(C)CC2=O)OC1O.
What is the InChIKey of (3R)-3-hexyl-2-hydroxy-7,7-dimethyl-3,4,6,8-tetrahydro-2H-chromen-5-one?
The InChIKey is LFHCFOKPWNBOBF-ZGTOLYCTSA-N. The full InChI is InChI=1S/C17H28O3/c1-4-5-6-7-8-12-9-13-14(18)10-17(2,3)11-15(13)20-16(12)19/h12,16,19H,4-11H2,1-3H3/t12-,16?/m1/s1.
What are the key properties of (3R)-3-hexyl-2-hydroxy-7,7-dimethyl-3,4,6,8-tetrahydro-2H-chromen-5-one?
(3R)-3-hexyl-2-hydroxy-7,7-dimethyl-3,4,6,8-tetrahydro-2H-chromen-5-one has a molecular weight of 280.41 g/mol, XLogP of 3.95, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-3-hexyl-2-hydroxy-7,7-dimethyl-3,4,6,8-tetrahydro-2H-chromen-5-one is sourced from PubChem (CID 102454113), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).