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

C18H30O3 — CID 102396315

IUPAC(4R)-4-heptyl-2-hydroxy-7,7-dimethyl-3,4,6,8-tetrahydro-2H-chromen-5-one
SMILESCCCCCCC[C@@H]1CC(O)OC2=C1C(=O)CC(C)(C)C2
InChIInChI=1S/C18H30O3/c1-4-5-6-7-8-9-13-10-16(20)21-15-12-18(2,3)11-14(19)17(13)15/h13,16,20H,4-12H2,1-3H3/t13-,16?/m1/s1
InChIKeyJRCMHBIPPRABCQ-JBZHPUCOSA-N
MW294.44 g/mol
LogP4.34
Rot. Bonds6

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

(4R)-4-heptyl-2-hydroxy-7,7-dimethyl-3,4,6,8-tetrahydro-2H-chromen-5-one (PubChem CID 102396315) has the molecular formula C18H30O3 and a molecular weight of 294.44 g/mol. Its IUPAC name is (4R)-4-heptyl-2-hydroxy-7,7-dimethyl-3,4,6,8-tetrahydro-2H-chromen-5-one.

Molecular Properties

Compound Name(4R)-4-heptyl-2-hydroxy-7,7-dimethyl-3,4,6,8-tetrahydro-2H-chromen-5-one
PubChem CID102396315
Molecular FormulaC18H30O3
Molecular Weight294.44 g/mol
Exact Mass294.22
IUPAC Name(4R)-4-heptyl-2-hydroxy-7,7-dimethyl-3,4,6,8-tetrahydro-2H-chromen-5-one
SMILESCCCCCCC[C@@H]1CC(O)OC2=C1C(=O)CC(C)(C)C2
InChIInChI=1S/C18H30O3/c1-4-5-6-7-8-9-13-10-16(20)21-15-12-18(2,3)11-14(19)17(13)15/h13,16,20H,4-12H2,1-3H3/t13-,16?/m1/s1
InChIKeyJRCMHBIPPRABCQ-JBZHPUCOSA-N
XLogP4.34
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.44
LogP ≤ 54.34
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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Frequently Asked Questions

What is the IUPAC name of (4R)-4-heptyl-2-hydroxy-7,7-dimethyl-3,4,6,8-tetrahydro-2H-chromen-5-one?
The IUPAC name of (4R)-4-heptyl-2-hydroxy-7,7-dimethyl-3,4,6,8-tetrahydro-2H-chromen-5-one (CID 102396315) is (4R)-4-heptyl-2-hydroxy-7,7-dimethyl-3,4,6,8-tetrahydro-2H-chromen-5-one.
What is the SMILES notation for (4R)-4-heptyl-2-hydroxy-7,7-dimethyl-3,4,6,8-tetrahydro-2H-chromen-5-one?
The canonical SMILES for (4R)-4-heptyl-2-hydroxy-7,7-dimethyl-3,4,6,8-tetrahydro-2H-chromen-5-one is CCCCCCC[C@@H]1CC(O)OC2=C1C(=O)CC(C)(C)C2.
What is the InChIKey of (4R)-4-heptyl-2-hydroxy-7,7-dimethyl-3,4,6,8-tetrahydro-2H-chromen-5-one?
The InChIKey is JRCMHBIPPRABCQ-JBZHPUCOSA-N. The full InChI is InChI=1S/C18H30O3/c1-4-5-6-7-8-9-13-10-16(20)21-15-12-18(2,3)11-14(19)17(13)15/h13,16,20H,4-12H2,1-3H3/t13-,16?/m1/s1.
What are the key properties of (4R)-4-heptyl-2-hydroxy-7,7-dimethyl-3,4,6,8-tetrahydro-2H-chromen-5-one?
(4R)-4-heptyl-2-hydroxy-7,7-dimethyl-3,4,6,8-tetrahydro-2H-chromen-5-one has a molecular weight of 294.44 g/mol, XLogP of 4.34, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4R)-4-heptyl-2-hydroxy-7,7-dimethyl-3,4,6,8-tetrahydro-2H-chromen-5-one is sourced from PubChem (CID 102396315), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).