methyl 1-hydroxy-5a,6,7,8,9,9a-hexahydrodibenzofuran-3-carboxylate

C14H16O4 — CID 12000891

IUPACmethyl 1-hydroxy-5a,6,7,8,9,9a-hexahydrodibenzofuran-3-carboxylate
SMILESCOC(=O)c1cc(O)c2c(c1)OC1CCCCC21
InChIInChI=1S/C14H16O4/c1-17-14(16)8-6-10(15)13-9-4-2-3-5-11(9)18-12(13)7-8/h6-7,9,11,15H,2-5H2,1H3
InChIKeyHUDLUWKIZNYYFJ-UHFFFAOYSA-N
MW248.28 g/mol
LogP2.60
Rot. Bonds1

About methyl 1-hydroxy-5a,6,7,8,9,9a-hexahydrodibenzofuran-3-carboxylate

methyl 1-hydroxy-5a,6,7,8,9,9a-hexahydrodibenzofuran-3-carboxylate (PubChem CID 12000891) has the molecular formula C14H16O4 and a molecular weight of 248.28 g/mol. Its IUPAC name is methyl 1-hydroxy-5a,6,7,8,9,9a-hexahydrodibenzofuran-3-carboxylate.

Molecular Properties

Compound Namemethyl 1-hydroxy-5a,6,7,8,9,9a-hexahydrodibenzofuran-3-carboxylate
PubChem CID12000891
Molecular FormulaC14H16O4
Molecular Weight248.28 g/mol
Exact Mass248.10
IUPAC Namemethyl 1-hydroxy-5a,6,7,8,9,9a-hexahydrodibenzofuran-3-carboxylate
SMILESCOC(=O)c1cc(O)c2c(c1)OC1CCCCC21
InChIInChI=1S/C14H16O4/c1-17-14(16)8-6-10(15)13-9-4-2-3-5-11(9)18-12(13)7-8/h6-7,9,11,15H,2-5H2,1H3
InChIKeyHUDLUWKIZNYYFJ-UHFFFAOYSA-N
XLogP2.60
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.28
LogP ≤ 52.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze methyl 1-hydroxy-5a,6,7,8,9,9a-hexahydrodibenzofuran-3-carboxylate with MolForge

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Related Compounds

methyl 2-chloro-5a,6,7,8,9,9a-hexahydrodibenzofuran-1-carboxylate
CID 67904086
methyl 1-acetamido-2-chloro-5a,6,7,8,9,9a-hexahydrodibenzofuran-4-carboxylate
CID 15136047
methyl 4-[(3aR,7aR)-3a,4,5,6,7,7a-hexahydro-1,3-benzodioxol-2-yl]benzoate
CID 102064566
dimethyl 2,6-dihydroxybenzene-1,4-dicarboxylate
CID 11790883
methyl 3-hydroxy-4-(oxan-2-yl)benzoate
CID 14046868
methyl 4-[(4aS,6S,10bS)-8,9-dimethoxy-2,3,4,4a,6,10b-hexahydro-1H-benzo[c]chromen-6-yl]benzoate
CID 7359699
methyl 3-fluoro-4,5-dihydroxybenzoate
CID 89407915
methyl 7-hydroxy-2-phenyl-1,3-benzodioxole-5-carboxylate
CID 102364536
methyl 7-hydroxy-2-(4-methylphenyl)-1,3-benzodioxole-5-carboxylate
CID 58302915
methyl 3-fluoro-5-[(1S,2S)-2-methylcyclohexyl]benzoate
CID 58617168
methyl 4-oxo-4a,5,6,7,8,8a-hexahydrochromene-3-carboxylate
CID 73180678
methyl 5-hydroxy-2,3-dihydro-1,4-benzodioxine-7-carboxylate;methyl 5-methoxy-2,3-dihydro-1,4-benzodioxine-7-carboxylate
CID 160726810

Frequently Asked Questions

What is the IUPAC name of methyl 1-hydroxy-5a,6,7,8,9,9a-hexahydrodibenzofuran-3-carboxylate?
The IUPAC name of methyl 1-hydroxy-5a,6,7,8,9,9a-hexahydrodibenzofuran-3-carboxylate (CID 12000891) is methyl 1-hydroxy-5a,6,7,8,9,9a-hexahydrodibenzofuran-3-carboxylate.
What is the SMILES notation for methyl 1-hydroxy-5a,6,7,8,9,9a-hexahydrodibenzofuran-3-carboxylate?
The canonical SMILES for methyl 1-hydroxy-5a,6,7,8,9,9a-hexahydrodibenzofuran-3-carboxylate is COC(=O)c1cc(O)c2c(c1)OC1CCCCC21.
What is the InChIKey of methyl 1-hydroxy-5a,6,7,8,9,9a-hexahydrodibenzofuran-3-carboxylate?
The InChIKey is HUDLUWKIZNYYFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16O4/c1-17-14(16)8-6-10(15)13-9-4-2-3-5-11(9)18-12(13)7-8/h6-7,9,11,15H,2-5H2,1H3.
What are the key properties of methyl 1-hydroxy-5a,6,7,8,9,9a-hexahydrodibenzofuran-3-carboxylate?
methyl 1-hydroxy-5a,6,7,8,9,9a-hexahydrodibenzofuran-3-carboxylate has a molecular weight of 248.28 g/mol, XLogP of 2.60, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-hydroxy-5a,6,7,8,9,9a-hexahydrodibenzofuran-3-carboxylate is sourced from PubChem (CID 12000891), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).