[3-(3,5-dimethylphenoxy)-4-oxo-4a,5,6,7,8,8a-hexahydrochromen-7-yl] oxolane-2-carboxylate

C22H26O6 — CID 78293244

IUPAC[3-(3,5-dimethylphenoxy)-4-oxo-4a,5,6,7,8,8a-hexahydrochromen-7-yl] oxolane-2-carboxylate
SMILESCc1cc(C)cc(OC2=COC3CC(OC(=O)C4CCCO4)CCC3C2=O)c1
InChIInChI=1S/C22H26O6/c1-13-8-14(2)10-16(9-13)27-20-12-26-19-11-15(5-6-17(19)21(20)23)28-22(24)18-4-3-7-25-18/h8-10,12,15,17-19H,3-7,11H2,1-2H3
InChIKeyKVDAUZVXHPNTKW-UHFFFAOYSA-N
MW386.44 g/mol
LogP3.38
Rot. Bonds4

About [3-(3,5-dimethylphenoxy)-4-oxo-4a,5,6,7,8,8a-hexahydrochromen-7-yl] oxolane-2-carboxylate

[3-(3,5-dimethylphenoxy)-4-oxo-4a,5,6,7,8,8a-hexahydrochromen-7-yl] oxolane-2-carboxylate (PubChem CID 78293244) has the molecular formula C22H26O6 and a molecular weight of 386.44 g/mol. Its IUPAC name is [3-(3,5-dimethylphenoxy)-4-oxo-4a,5,6,7,8,8a-hexahydrochromen-7-yl] oxolane-2-carboxylate.

Molecular Properties

Compound Name[3-(3,5-dimethylphenoxy)-4-oxo-4a,5,6,7,8,8a-hexahydrochromen-7-yl] oxolane-2-carboxylate
PubChem CID78293244
Molecular FormulaC22H26O6
Molecular Weight386.44 g/mol
Exact Mass386.17
IUPAC Name[3-(3,5-dimethylphenoxy)-4-oxo-4a,5,6,7,8,8a-hexahydrochromen-7-yl] oxolane-2-carboxylate
SMILESCc1cc(C)cc(OC2=COC3CC(OC(=O)C4CCCO4)CCC3C2=O)c1
InChIInChI=1S/C22H26O6/c1-13-8-14(2)10-16(9-13)27-20-12-26-19-11-15(5-6-17(19)21(20)23)28-22(24)18-4-3-7-25-18/h8-10,12,15,17-19H,3-7,11H2,1-2H3
InChIKeyKVDAUZVXHPNTKW-UHFFFAOYSA-N
XLogP3.38
TPSA71.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.44
LogP ≤ 53.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze [3-(3,5-dimethylphenoxy)-4-oxo-4a,5,6,7,8,8a-hexahydrochromen-7-yl] oxolane-2-carboxylate with MolForge

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Related Compounds

[3-(4-chloro-3,5-dimethylphenoxy)-4-oxo-4a,5,6,7,8,8a-hexahydrochromen-7-yl] ethyl carbonate
CID 78222356
methyl 4-[[3-(3,5-dimethylphenoxy)-4-oxo-4a,5,6,7,8,8a-hexahydrochromen-7-yl]oxymethyl]benzoate
CID 78222558
ethyl [4-oxo-3-(4-phenylphenoxy)-4a,5,6,7,8,8a-hexahydrochromen-7-yl] carbonate
CID 78237666
[3-(2,5-dimethylphenoxy)-4-oxo-4a,5,6,7,8,8a-hexahydrochromen-7-yl] 4-methoxybenzoate
CID 78222276
[3-(4-methoxyphenoxy)-4-oxo-4a,5,6,7,8,8a-hexahydrochromen-7-yl] 3-chlorobenzoate
CID 78222071
[3-(2-ethoxyphenoxy)-4-oxo-4a,5,6,7,8,8a-hexahydrochromen-7-yl] cyclopropanecarboxylate
CID 78256660
[3-(4-tert-butylphenoxy)-4-oxo-4a,5,6,7,8,8a-hexahydrochromen-7-yl] 5-bromopyridine-3-carboxylate
CID 78237628
3-(4-methoxyphenoxy)-7-phenacyloxy-4a,5,6,7,8,8a-hexahydrochromen-4-one
CID 78226077
7-butoxy-3-(4-chloro-3,5-dimethylphenoxy)-4a,5,6,7,8,8a-hexahydrochromen-4-one
CID 78237827
7-hydroxy-3-(4-methoxyphenoxy)-4a,5,6,7,8,8a-hexahydrochromen-4-one
CID 78386928
7-[(4-fluorophenyl)methoxy]-3-(3-methylphenoxy)-4a,5,6,7,8,8a-hexahydrochromen-4-one
CID 78221975
methyl 4-[[7-(2-methoxy-2-oxoethoxy)-4-oxo-4a,5,6,7,8,8a-hexahydrochromen-3-yl]oxy]benzoate
CID 78226097

Frequently Asked Questions

What is the IUPAC name of [3-(3,5-dimethylphenoxy)-4-oxo-4a,5,6,7,8,8a-hexahydrochromen-7-yl] oxolane-2-carboxylate?
The IUPAC name of [3-(3,5-dimethylphenoxy)-4-oxo-4a,5,6,7,8,8a-hexahydrochromen-7-yl] oxolane-2-carboxylate (CID 78293244) is [3-(3,5-dimethylphenoxy)-4-oxo-4a,5,6,7,8,8a-hexahydrochromen-7-yl] oxolane-2-carboxylate.
What is the SMILES notation for [3-(3,5-dimethylphenoxy)-4-oxo-4a,5,6,7,8,8a-hexahydrochromen-7-yl] oxolane-2-carboxylate?
The canonical SMILES for [3-(3,5-dimethylphenoxy)-4-oxo-4a,5,6,7,8,8a-hexahydrochromen-7-yl] oxolane-2-carboxylate is Cc1cc(C)cc(OC2=COC3CC(OC(=O)C4CCCO4)CCC3C2=O)c1.
What is the InChIKey of [3-(3,5-dimethylphenoxy)-4-oxo-4a,5,6,7,8,8a-hexahydrochromen-7-yl] oxolane-2-carboxylate?
The InChIKey is KVDAUZVXHPNTKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26O6/c1-13-8-14(2)10-16(9-13)27-20-12-26-19-11-15(5-6-17(19)21(20)23)28-22(24)18-4-3-7-25-18/h8-10,12,15,17-19H,3-7,11H2,1-2H3.
What are the key properties of [3-(3,5-dimethylphenoxy)-4-oxo-4a,5,6,7,8,8a-hexahydrochromen-7-yl] oxolane-2-carboxylate?
[3-(3,5-dimethylphenoxy)-4-oxo-4a,5,6,7,8,8a-hexahydrochromen-7-yl] oxolane-2-carboxylate has a molecular weight of 386.44 g/mol, XLogP of 3.38, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(3,5-dimethylphenoxy)-4-oxo-4a,5,6,7,8,8a-hexahydrochromen-7-yl] oxolane-2-carboxylate is sourced from PubChem (CID 78293244), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).