methyl 3-[1-hydroxy-2-(oxan-2-yloxy)ethyl]-5,5-dimethyl-2-oxo-4,6-dihydro-3H-naphthalene-4a-carboxylate

C21H30O6 — CID 51356792

IUPACmethyl 3-[1-hydroxy-2-(oxan-2-yloxy)ethyl]-5,5-dimethyl-2-oxo-4,6-dihydro-3H-naphthalene-4a-carboxylate
SMILESCOC(=O)C12CC(C(O)COC3CCCCO3)C(=O)C=C1C=CCC2(C)C
InChIInChI=1S/C21H30O6/c1-20(2)9-6-7-14-11-16(22)15(12-21(14,20)19(24)25-3)17(23)13-27-18-8-4-5-10-26-18/h6-7,11,15,17-18,23H,4-5,8-10,12-13H2,1-3H3
InChIKeyCUVHBPXZZVBIRG-UHFFFAOYSA-N
MW378.47 g/mol
LogP2.55
Rot. Bonds5

About methyl 3-[1-hydroxy-2-(oxan-2-yloxy)ethyl]-5,5-dimethyl-2-oxo-4,6-dihydro-3H-naphthalene-4a-carboxylate

methyl 3-[1-hydroxy-2-(oxan-2-yloxy)ethyl]-5,5-dimethyl-2-oxo-4,6-dihydro-3H-naphthalene-4a-carboxylate (PubChem CID 51356792) has the molecular formula C21H30O6 and a molecular weight of 378.47 g/mol. Its IUPAC name is methyl 3-[1-hydroxy-2-(oxan-2-yloxy)ethyl]-5,5-dimethyl-2-oxo-4,6-dihydro-3H-naphthalene-4a-carboxylate.

Molecular Properties

Compound Namemethyl 3-[1-hydroxy-2-(oxan-2-yloxy)ethyl]-5,5-dimethyl-2-oxo-4,6-dihydro-3H-naphthalene-4a-carboxylate
PubChem CID51356792
Molecular FormulaC21H30O6
Molecular Weight378.47 g/mol
Exact Mass378.20
IUPAC Namemethyl 3-[1-hydroxy-2-(oxan-2-yloxy)ethyl]-5,5-dimethyl-2-oxo-4,6-dihydro-3H-naphthalene-4a-carboxylate
SMILESCOC(=O)C12CC(C(O)COC3CCCCO3)C(=O)C=C1C=CCC2(C)C
InChIInChI=1S/C21H30O6/c1-20(2)9-6-7-14-11-16(22)15(12-21(14,20)19(24)25-3)17(23)13-27-18-8-4-5-10-26-18/h6-7,11,15,17-18,23H,4-5,8-10,12-13H2,1-3H3
InChIKeyCUVHBPXZZVBIRG-UHFFFAOYSA-N
XLogP2.55
TPSA82.06 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.47
LogP ≤ 52.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze methyl 3-[1-hydroxy-2-(oxan-2-yloxy)ethyl]-5,5-dimethyl-2-oxo-4,6-dihydro-3H-naphthalene-4a-carboxylate with MolForge

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Related Compounds

methyl 6-[1-hydroxy-2-(oxan-2-yloxy)ethyl]-4,4-dimethyl-7-oxo-2,3,5,6-tetrahydro-1H-naphthalene-4a-carboxylate
CID 51357742
methyl (2R)-2-methyl-3-[(2R)-oxan-2-yl]oxypropanoate
CID 92975409
methyl (2S)-2-methyl-3-(oxan-2-yloxy)propanoate
CID 11195022
methyl (2S)-2-amino-3-(oxan-2-yloxy)propanoate;hydrochloride
CID 91978788
[1-(oxan-2-yloxy)-3-phenoxypropan-2-yl] acetate
CID 91428656
methyl 8-(oxan-2-yloxy)-3,6-dioxooctanoate
CID 25053429
1-(oxolan-2-yloxy)propan-2-ol
CID 172822303
tert-butyl 1-(oxan-2-yloxymethyl)cyclopropane-1-carboxylate
CID 143065428
methyl 1-(oxan-2-yloxy)cyclobutane-1-carboxylate
CID 169100738
2-[(E,2R)-4-iodo-2-methylpent-3-enoxy]oxane
CID 10870601
methyl (2S)-2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-(oxan-2-yloxy)propanoate
CID 11315644
methyl 4-[12-(oxan-2-yloxy)dodecoxy]benzoate
CID 67066837

Frequently Asked Questions

What is the IUPAC name of methyl 3-[1-hydroxy-2-(oxan-2-yloxy)ethyl]-5,5-dimethyl-2-oxo-4,6-dihydro-3H-naphthalene-4a-carboxylate?
The IUPAC name of methyl 3-[1-hydroxy-2-(oxan-2-yloxy)ethyl]-5,5-dimethyl-2-oxo-4,6-dihydro-3H-naphthalene-4a-carboxylate (CID 51356792) is methyl 3-[1-hydroxy-2-(oxan-2-yloxy)ethyl]-5,5-dimethyl-2-oxo-4,6-dihydro-3H-naphthalene-4a-carboxylate.
What is the SMILES notation for methyl 3-[1-hydroxy-2-(oxan-2-yloxy)ethyl]-5,5-dimethyl-2-oxo-4,6-dihydro-3H-naphthalene-4a-carboxylate?
The canonical SMILES for methyl 3-[1-hydroxy-2-(oxan-2-yloxy)ethyl]-5,5-dimethyl-2-oxo-4,6-dihydro-3H-naphthalene-4a-carboxylate is COC(=O)C12CC(C(O)COC3CCCCO3)C(=O)C=C1C=CCC2(C)C.
What is the InChIKey of methyl 3-[1-hydroxy-2-(oxan-2-yloxy)ethyl]-5,5-dimethyl-2-oxo-4,6-dihydro-3H-naphthalene-4a-carboxylate?
The InChIKey is CUVHBPXZZVBIRG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H30O6/c1-20(2)9-6-7-14-11-16(22)15(12-21(14,20)19(24)25-3)17(23)13-27-18-8-4-5-10-26-18/h6-7,11,15,17-18,23H,4-5,8-10,12-13H2,1-3H3.
What are the key properties of methyl 3-[1-hydroxy-2-(oxan-2-yloxy)ethyl]-5,5-dimethyl-2-oxo-4,6-dihydro-3H-naphthalene-4a-carboxylate?
methyl 3-[1-hydroxy-2-(oxan-2-yloxy)ethyl]-5,5-dimethyl-2-oxo-4,6-dihydro-3H-naphthalene-4a-carboxylate has a molecular weight of 378.47 g/mol, XLogP of 2.55, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[1-hydroxy-2-(oxan-2-yloxy)ethyl]-5,5-dimethyl-2-oxo-4,6-dihydro-3H-naphthalene-4a-carboxylate is sourced from PubChem (CID 51356792), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).