methyl (3aR,8bS)-3-hydroxy-6,6-dimethyl-8-oxo-3a,5,7,8b-tetrahydro-1H-cyclopenta[b][1]benzofuran-2-carboxylate

C15H18O5 — CID 132969808

IUPACmethyl (3aR,8bS)-3-hydroxy-6,6-dimethyl-8-oxo-3a,5,7,8b-tetrahydro-1H-cyclopenta[b][1]benzofuran-2-carboxylate
SMILESCOC(=O)C1=C(O)[C@@H]2OC3=C(C(=O)CC(C)(C)C3)[C@@H]2C1
InChIInChI=1S/C15H18O5/c1-15(2)5-9(16)11-7-4-8(14(18)19-3)12(17)13(7)20-10(11)6-15/h7,13,17H,4-6H2,1-3H3/t7-,13+/m0/s1
InChIKeyNYBDYQIHWHACOM-WPPNPWJKSA-N
MW278.30 g/mol
LogP2.03
Rot. Bonds1

About methyl (3aR,8bS)-3-hydroxy-6,6-dimethyl-8-oxo-3a,5,7,8b-tetrahydro-1H-cyclopenta[b][1]benzofuran-2-carboxylate

methyl (3aR,8bS)-3-hydroxy-6,6-dimethyl-8-oxo-3a,5,7,8b-tetrahydro-1H-cyclopenta[b][1]benzofuran-2-carboxylate (PubChem CID 132969808) has the molecular formula C15H18O5 and a molecular weight of 278.30 g/mol. Its IUPAC name is methyl (3aR,8bS)-3-hydroxy-6,6-dimethyl-8-oxo-3a,5,7,8b-tetrahydro-1H-cyclopenta[b][1]benzofuran-2-carboxylate.

Molecular Properties

Compound Namemethyl (3aR,8bS)-3-hydroxy-6,6-dimethyl-8-oxo-3a,5,7,8b-tetrahydro-1H-cyclopenta[b][1]benzofuran-2-carboxylate
PubChem CID132969808
Molecular FormulaC15H18O5
Molecular Weight278.30 g/mol
Exact Mass278.12
IUPAC Namemethyl (3aR,8bS)-3-hydroxy-6,6-dimethyl-8-oxo-3a,5,7,8b-tetrahydro-1H-cyclopenta[b][1]benzofuran-2-carboxylate
SMILESCOC(=O)C1=C(O)[C@@H]2OC3=C(C(=O)CC(C)(C)C3)[C@@H]2C1
InChIInChI=1S/C15H18O5/c1-15(2)5-9(16)11-7-4-8(14(18)19-3)12(17)13(7)20-10(11)6-15/h7,13,17H,4-6H2,1-3H3/t7-,13+/m0/s1
InChIKeyNYBDYQIHWHACOM-WPPNPWJKSA-N
XLogP2.03
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.30
LogP ≤ 52.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze methyl (3aR,8bS)-3-hydroxy-6,6-dimethyl-8-oxo-3a,5,7,8b-tetrahydro-1H-cyclopenta[b][1]benzofuran-2-carboxylate with MolForge

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Related Compounds

(1R,9R,13S)-13-iodo-5,5-dimethyl-8-oxatricyclo[7.3.1.02,7]tridec-2(7)-en-3-one
CID 11142509
methyl 4-(3,3,6,6-tetramethyl-1,8-dioxo-4,5,7,9-tetrahydro-2H-xanthen-9-yl)benzoate
CID 3127859
trimethyl 7,7-dimethyl-5-oxo-6,8-dihydro-2H-chromene-2,3,4-tricarboxylate
CID 102258168
3-benzoyl-6,6-dimethyl-2-phenyl-2,3,5,7-tetrahydro-1-benzofuran-4-one
CID 102136475
methyl (4S)-2-amino-4-(3-methoxyphenyl)-7,7-dimethyl-5-oxo-6,8-dihydro-4H-chromene-3-carboxylate
CID 1010522
[(2R,4S)-4,7,7-trimethyl-5-oxo-3,4,6,8-tetrahydro-2H-chromen-2-yl] acetate
CID 102160148
(2S,4R)-4-(2-hydroxy-4,4-dimethyl-6-oxocyclohexen-1-yl)-7,7-dimethyl-2-phenyl-3,4,6,8-tetrahydro-2H-chromen-5-one
CID 1106078
(5aS,9aS)-3,3-dimethyl-2,4,5a,8,9,9a-hexahydrodibenzofuran-1-one
CID 10082122
methyl (4R)-2-amino-4-(4-bromophenyl)-7,7-dimethyl-5-oxo-6,8-dihydro-4H-chromene-3-carboxylate
CID 1270739
methyl 2-amino-4-(3-bromophenyl)-7,7-dimethyl-5-oxo-6,8-dihydro-4H-chromene-3-carboxylate
CID 2892657
methyl (1S,9S)-5-methoxy-13,13-dimethyl-15-oxo-8,10-dioxatetracyclo[7.7.1.02,7.011,16]heptadeca-2(7),3,5,11(16)-tetraene-17-carboxylate
CID 101457418
tert-butyl (4R)-2-amino-4-(4-methoxycarbonylphenyl)-7,7-dimethyl-5-oxo-6,8-dihydro-4H-chromene-3-carboxylate
CID 1089689

Frequently Asked Questions

What is the IUPAC name of methyl (3aR,8bS)-3-hydroxy-6,6-dimethyl-8-oxo-3a,5,7,8b-tetrahydro-1H-cyclopenta[b][1]benzofuran-2-carboxylate?
The IUPAC name of methyl (3aR,8bS)-3-hydroxy-6,6-dimethyl-8-oxo-3a,5,7,8b-tetrahydro-1H-cyclopenta[b][1]benzofuran-2-carboxylate (CID 132969808) is methyl (3aR,8bS)-3-hydroxy-6,6-dimethyl-8-oxo-3a,5,7,8b-tetrahydro-1H-cyclopenta[b][1]benzofuran-2-carboxylate.
What is the SMILES notation for methyl (3aR,8bS)-3-hydroxy-6,6-dimethyl-8-oxo-3a,5,7,8b-tetrahydro-1H-cyclopenta[b][1]benzofuran-2-carboxylate?
The canonical SMILES for methyl (3aR,8bS)-3-hydroxy-6,6-dimethyl-8-oxo-3a,5,7,8b-tetrahydro-1H-cyclopenta[b][1]benzofuran-2-carboxylate is COC(=O)C1=C(O)[C@@H]2OC3=C(C(=O)CC(C)(C)C3)[C@@H]2C1.
What is the InChIKey of methyl (3aR,8bS)-3-hydroxy-6,6-dimethyl-8-oxo-3a,5,7,8b-tetrahydro-1H-cyclopenta[b][1]benzofuran-2-carboxylate?
The InChIKey is NYBDYQIHWHACOM-WPPNPWJKSA-N. The full InChI is InChI=1S/C15H18O5/c1-15(2)5-9(16)11-7-4-8(14(18)19-3)12(17)13(7)20-10(11)6-15/h7,13,17H,4-6H2,1-3H3/t7-,13+/m0/s1.
What are the key properties of methyl (3aR,8bS)-3-hydroxy-6,6-dimethyl-8-oxo-3a,5,7,8b-tetrahydro-1H-cyclopenta[b][1]benzofuran-2-carboxylate?
methyl (3aR,8bS)-3-hydroxy-6,6-dimethyl-8-oxo-3a,5,7,8b-tetrahydro-1H-cyclopenta[b][1]benzofuran-2-carboxylate has a molecular weight of 278.30 g/mol, XLogP of 2.03, 1 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (3aR,8bS)-3-hydroxy-6,6-dimethyl-8-oxo-3a,5,7,8b-tetrahydro-1H-cyclopenta[b][1]benzofuran-2-carboxylate is sourced from PubChem (CID 132969808), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).