methyl 6-[1-hydroxy-2-(oxan-2-yloxy)ethyl]-4,4-dimethyl-7-oxo-2,3,5,6-tetrahydro-1H-naphthalene-4a-carboxylate

C21H32O6 — CID 51357742

IUPACmethyl 6-[1-hydroxy-2-(oxan-2-yloxy)ethyl]-4,4-dimethyl-7-oxo-2,3,5,6-tetrahydro-1H-naphthalene-4a-carboxylate
SMILESCOC(=O)C12CC(C(O)COC3CCCCO3)C(=O)C=C1CCCC2(C)C
InChIInChI=1S/C21H32O6/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/h11,15,17-18,23H,4-10,12-13H2,1-3H3
InChIKeyGPCFHPVNXWXGFX-UHFFFAOYSA-N
MW380.48 g/mol
LogP2.78
Rot. Bonds5

About methyl 6-[1-hydroxy-2-(oxan-2-yloxy)ethyl]-4,4-dimethyl-7-oxo-2,3,5,6-tetrahydro-1H-naphthalene-4a-carboxylate

methyl 6-[1-hydroxy-2-(oxan-2-yloxy)ethyl]-4,4-dimethyl-7-oxo-2,3,5,6-tetrahydro-1H-naphthalene-4a-carboxylate (PubChem CID 51357742) has the molecular formula C21H32O6 and a molecular weight of 380.48 g/mol. Its IUPAC name is methyl 6-[1-hydroxy-2-(oxan-2-yloxy)ethyl]-4,4-dimethyl-7-oxo-2,3,5,6-tetrahydro-1H-naphthalene-4a-carboxylate.

Molecular Properties

Compound Namemethyl 6-[1-hydroxy-2-(oxan-2-yloxy)ethyl]-4,4-dimethyl-7-oxo-2,3,5,6-tetrahydro-1H-naphthalene-4a-carboxylate
PubChem CID51357742
Molecular FormulaC21H32O6
Molecular Weight380.48 g/mol
Exact Mass380.22
IUPAC Namemethyl 6-[1-hydroxy-2-(oxan-2-yloxy)ethyl]-4,4-dimethyl-7-oxo-2,3,5,6-tetrahydro-1H-naphthalene-4a-carboxylate
SMILESCOC(=O)C12CC(C(O)COC3CCCCO3)C(=O)C=C1CCCC2(C)C
InChIInChI=1S/C21H32O6/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/h11,15,17-18,23H,4-10,12-13H2,1-3H3
InChIKeyGPCFHPVNXWXGFX-UHFFFAOYSA-N
XLogP2.78
TPSA82.06 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.48
LogP ≤ 52.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze methyl 6-[1-hydroxy-2-(oxan-2-yloxy)ethyl]-4,4-dimethyl-7-oxo-2,3,5,6-tetrahydro-1H-naphthalene-4a-carboxylate with MolForge

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Launch Full Analysis

Related Compounds

methyl 3-[1-hydroxy-2-(oxan-2-yloxy)ethyl]-5,5-dimethyl-2-oxo-4,6-dihydro-3H-naphthalene-4a-carboxylate
CID 51356792
methyl (4aS)-4,4-dimethyl-7-oxo-2,3,5,6-tetrahydro-1H-naphthalene-4a-carboxylate
CID 134858721
methyl (2S)-2-methyl-3-(oxan-2-yloxy)propanoate
CID 11195022
methyl (2R)-2-methyl-3-[(2R)-oxan-2-yl]oxypropanoate
CID 92975409
methyl (2S)-2-amino-3-(oxan-2-yloxy)propanoate;hydrochloride
CID 91978788
1-(oxolan-2-yloxy)propan-2-ol
CID 172822303
tert-butyl 1-(oxan-2-yloxymethyl)cyclopropane-1-carboxylate
CID 143065428
2-ethyl-2-(oxan-2-yloxymethyl)cyclopentan-1-one
CID 71323020
methyl 1-(oxan-2-yloxy)cyclobutane-1-carboxylate
CID 169100738
methyl (8R,9S,13S,14S)-3-methoxy-13-methyl-16-[7-(oxan-2-yloxy)heptyl]-17-oxo-6,7,8,9,11,12,14,15-octahydrocyclopenta[a]phenanthrene-16-carboxylate
CID 10370065
methyl 4-[1-(oxan-2-yloxycarbonyl)cyclohexyl]benzoate
CID 58611863
[(2R)-1-(oxan-2-yloxy)-3-phenylsulfanylpropan-2-yl] 3-oxobutanoate
CID 46854835

Frequently Asked Questions

What is the IUPAC name of methyl 6-[1-hydroxy-2-(oxan-2-yloxy)ethyl]-4,4-dimethyl-7-oxo-2,3,5,6-tetrahydro-1H-naphthalene-4a-carboxylate?
The IUPAC name of 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) is methyl 6-[1-hydroxy-2-(oxan-2-yloxy)ethyl]-4,4-dimethyl-7-oxo-2,3,5,6-tetrahydro-1H-naphthalene-4a-carboxylate.
What is the SMILES notation for methyl 6-[1-hydroxy-2-(oxan-2-yloxy)ethyl]-4,4-dimethyl-7-oxo-2,3,5,6-tetrahydro-1H-naphthalene-4a-carboxylate?
The canonical SMILES for methyl 6-[1-hydroxy-2-(oxan-2-yloxy)ethyl]-4,4-dimethyl-7-oxo-2,3,5,6-tetrahydro-1H-naphthalene-4a-carboxylate is COC(=O)C12CC(C(O)COC3CCCCO3)C(=O)C=C1CCCC2(C)C.
What is the InChIKey of methyl 6-[1-hydroxy-2-(oxan-2-yloxy)ethyl]-4,4-dimethyl-7-oxo-2,3,5,6-tetrahydro-1H-naphthalene-4a-carboxylate?
The InChIKey is GPCFHPVNXWXGFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H32O6/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/h11,15,17-18,23H,4-10,12-13H2,1-3H3.
What are the key properties of methyl 6-[1-hydroxy-2-(oxan-2-yloxy)ethyl]-4,4-dimethyl-7-oxo-2,3,5,6-tetrahydro-1H-naphthalene-4a-carboxylate?
methyl 6-[1-hydroxy-2-(oxan-2-yloxy)ethyl]-4,4-dimethyl-7-oxo-2,3,5,6-tetrahydro-1H-naphthalene-4a-carboxylate has a molecular weight of 380.48 g/mol, XLogP of 2.78, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 6-[1-hydroxy-2-(oxan-2-yloxy)ethyl]-4,4-dimethyl-7-oxo-2,3,5,6-tetrahydro-1H-naphthalene-4a-carboxylate is sourced from PubChem (CID 51357742), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).