methyl (3aR,5aR,6R,8aR,8bS)-8a-hydroxy-6,8b-dimethyl-3-oxo-3a,4,5,6,7,8-hexahydro-1H-cyclopenta[e][2]benzofuran-5a-carboxylate

C15H22O5 — CID 132535726

IUPACmethyl (3aR,5aR,6R,8aR,8bS)-8a-hydroxy-6,8b-dimethyl-3-oxo-3a,4,5,6,7,8-hexahydro-1H-cyclopenta[e][2]benzofuran-5a-carboxylate
SMILESCOC(=O)[C@@]12CC[C@H]3C(=O)OC[C@@]3(C)[C@]1(O)CC[C@H]2C
InChIInChI=1S/C15H22O5/c1-9-4-7-15(18)13(2)8-20-11(16)10(13)5-6-14(9,15)12(17)19-3/h9-10,18H,4-8H2,1-3H3/t9-,10+,13-,14+,15-/m1/s1
InChIKeyQZALJUQUFJWOMH-AVFNUOGKSA-N
MW282.34 g/mol
LogP1.28
Rot. Bonds1

About methyl (3aR,5aR,6R,8aR,8bS)-8a-hydroxy-6,8b-dimethyl-3-oxo-3a,4,5,6,7,8-hexahydro-1H-cyclopenta[e][2]benzofuran-5a-carboxylate

methyl (3aR,5aR,6R,8aR,8bS)-8a-hydroxy-6,8b-dimethyl-3-oxo-3a,4,5,6,7,8-hexahydro-1H-cyclopenta[e][2]benzofuran-5a-carboxylate (PubChem CID 132535726) has the molecular formula C15H22O5 and a molecular weight of 282.34 g/mol. Its IUPAC name is methyl (3aR,5aR,6R,8aR,8bS)-8a-hydroxy-6,8b-dimethyl-3-oxo-3a,4,5,6,7,8-hexahydro-1H-cyclopenta[e][2]benzofuran-5a-carboxylate.

Molecular Properties

Compound Namemethyl (3aR,5aR,6R,8aR,8bS)-8a-hydroxy-6,8b-dimethyl-3-oxo-3a,4,5,6,7,8-hexahydro-1H-cyclopenta[e][2]benzofuran-5a-carboxylate
PubChem CID132535726
Molecular FormulaC15H22O5
Molecular Weight282.34 g/mol
Exact Mass282.15
IUPAC Namemethyl (3aR,5aR,6R,8aR,8bS)-8a-hydroxy-6,8b-dimethyl-3-oxo-3a,4,5,6,7,8-hexahydro-1H-cyclopenta[e][2]benzofuran-5a-carboxylate
SMILESCOC(=O)[C@@]12CC[C@H]3C(=O)OC[C@@]3(C)[C@]1(O)CC[C@H]2C
InChIInChI=1S/C15H22O5/c1-9-4-7-15(18)13(2)8-20-11(16)10(13)5-6-14(9,15)12(17)19-3/h9-10,18H,4-8H2,1-3H3/t9-,10+,13-,14+,15-/m1/s1
InChIKeyQZALJUQUFJWOMH-AVFNUOGKSA-N
XLogP1.28
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.34
LogP ≤ 51.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze methyl (3aR,5aR,6R,8aR,8bS)-8a-hydroxy-6,8b-dimethyl-3-oxo-3a,4,5,6,7,8-hexahydro-1H-cyclopenta[e][2]benzofuran-5a-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(3aR,5aR,6R,8aR,8bS)-8a-hydroxy-6,8b-dimethyl-3-oxo-3a,4,5,6,7,8-hexahydro-1H-cyclopenta[e][2]benzofuran-5a-carbaldehyde
CID 122382716
dimethyl 2-methylcyclobutane-1,1-dicarboxylate
CID 574749
(1R,2R,6S)-5-hydroxy-2,6,13-trimethyl-8-oxatricyclo[4.4.3.01,5]tridecane-9,12-dione
CID 5459247
methyl 3,4-dimethyloxolane-3-carboxylate
CID 132519083
methyl 4-amino-3,3,5-trimethyloxane-4-carboxylate
CID 83908398
trans-methyl (1R,2S)-1,2-dimethyl-5-oxocyclopentane-1-carboxylate
CID 11116480
methyl (2S)-2-methyloxirane-2-carboxylate
CID 5324667
dimethyl (1R,3R,6R,8R)-11,12-dioxatetracyclo[6.2.1.13,6.02,7]dodeca-4,9-diene-2,7-dicarboxylate
CID 98156668
(3R,4S)-4-hydroxy-3,4-dimethyloxolan-2-one
CID 10820550
methyl 2-methyl-5-oxo-1,4-dioxane-2-carboxylate
CID 122498790
methyl 1-cyclopentyl-2,2-dimethylcyclopropane-1-carboxylate
CID 116842886
5,10,14-trihydroxy-2,6-dimethyl-8,12-dioxatetracyclo[9.3.1.01,5.06,10]pentadecane-9,13-dione
CID 15600080

Frequently Asked Questions

What is the IUPAC name of methyl (3aR,5aR,6R,8aR,8bS)-8a-hydroxy-6,8b-dimethyl-3-oxo-3a,4,5,6,7,8-hexahydro-1H-cyclopenta[e][2]benzofuran-5a-carboxylate?
The IUPAC name of methyl (3aR,5aR,6R,8aR,8bS)-8a-hydroxy-6,8b-dimethyl-3-oxo-3a,4,5,6,7,8-hexahydro-1H-cyclopenta[e][2]benzofuran-5a-carboxylate (CID 132535726) is methyl (3aR,5aR,6R,8aR,8bS)-8a-hydroxy-6,8b-dimethyl-3-oxo-3a,4,5,6,7,8-hexahydro-1H-cyclopenta[e][2]benzofuran-5a-carboxylate.
What is the SMILES notation for methyl (3aR,5aR,6R,8aR,8bS)-8a-hydroxy-6,8b-dimethyl-3-oxo-3a,4,5,6,7,8-hexahydro-1H-cyclopenta[e][2]benzofuran-5a-carboxylate?
The canonical SMILES for methyl (3aR,5aR,6R,8aR,8bS)-8a-hydroxy-6,8b-dimethyl-3-oxo-3a,4,5,6,7,8-hexahydro-1H-cyclopenta[e][2]benzofuran-5a-carboxylate is COC(=O)[C@@]12CC[C@H]3C(=O)OC[C@@]3(C)[C@]1(O)CC[C@H]2C.
What is the InChIKey of methyl (3aR,5aR,6R,8aR,8bS)-8a-hydroxy-6,8b-dimethyl-3-oxo-3a,4,5,6,7,8-hexahydro-1H-cyclopenta[e][2]benzofuran-5a-carboxylate?
The InChIKey is QZALJUQUFJWOMH-AVFNUOGKSA-N. The full InChI is InChI=1S/C15H22O5/c1-9-4-7-15(18)13(2)8-20-11(16)10(13)5-6-14(9,15)12(17)19-3/h9-10,18H,4-8H2,1-3H3/t9-,10+,13-,14+,15-/m1/s1.
What are the key properties of methyl (3aR,5aR,6R,8aR,8bS)-8a-hydroxy-6,8b-dimethyl-3-oxo-3a,4,5,6,7,8-hexahydro-1H-cyclopenta[e][2]benzofuran-5a-carboxylate?
methyl (3aR,5aR,6R,8aR,8bS)-8a-hydroxy-6,8b-dimethyl-3-oxo-3a,4,5,6,7,8-hexahydro-1H-cyclopenta[e][2]benzofuran-5a-carboxylate has a molecular weight of 282.34 g/mol, XLogP of 1.28, 1 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (3aR,5aR,6R,8aR,8bS)-8a-hydroxy-6,8b-dimethyl-3-oxo-3a,4,5,6,7,8-hexahydro-1H-cyclopenta[e][2]benzofuran-5a-carboxylate is sourced from PubChem (CID 132535726), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).