methyl 2-[(3aR,6aR)-4-hydroxy-3a,6a-dimethyl-6-methylidene-3-oxo-4,5-dihydro-1H-cyclopenta[c]furan-5-yl]acetate

C13H18O5 — CID 89187349

IUPACmethyl 2-[(3aR,6aR)-4-hydroxy-3a,6a-dimethyl-6-methylidene-3-oxo-4,5-dihydro-1H-cyclopenta[c]furan-5-yl]acetate
SMILESC=C1C(CC(=O)OC)C(O)[C@]2(C)C(=O)OC[C@]12C
InChIInChI=1S/C13H18O5/c1-7-8(5-9(14)17-4)10(15)13(3)11(16)18-6-12(7,13)2/h8,10,15H,1,5-6H2,2-4H3/t8?,10?,12-,13-/m1/s1
InChIKeyPJDAFBYSWPWXCD-QQMVOMFOSA-N
MW254.28 g/mol
LogP0.67
Rot. Bonds2

About methyl 2-[(3aR,6aR)-4-hydroxy-3a,6a-dimethyl-6-methylidene-3-oxo-4,5-dihydro-1H-cyclopenta[c]furan-5-yl]acetate

methyl 2-[(3aR,6aR)-4-hydroxy-3a,6a-dimethyl-6-methylidene-3-oxo-4,5-dihydro-1H-cyclopenta[c]furan-5-yl]acetate (PubChem CID 89187349) has the molecular formula C13H18O5 and a molecular weight of 254.28 g/mol. Its IUPAC name is methyl 2-[(3aR,6aR)-4-hydroxy-3a,6a-dimethyl-6-methylidene-3-oxo-4,5-dihydro-1H-cyclopenta[c]furan-5-yl]acetate.

Molecular Properties

Compound Namemethyl 2-[(3aR,6aR)-4-hydroxy-3a,6a-dimethyl-6-methylidene-3-oxo-4,5-dihydro-1H-cyclopenta[c]furan-5-yl]acetate
PubChem CID89187349
Molecular FormulaC13H18O5
Molecular Weight254.28 g/mol
Exact Mass254.12
IUPAC Namemethyl 2-[(3aR,6aR)-4-hydroxy-3a,6a-dimethyl-6-methylidene-3-oxo-4,5-dihydro-1H-cyclopenta[c]furan-5-yl]acetate
SMILESC=C1C(CC(=O)OC)C(O)[C@]2(C)C(=O)OC[C@]12C
InChIInChI=1S/C13H18O5/c1-7-8(5-9(14)17-4)10(15)13(3)11(16)18-6-12(7,13)2/h8,10,15H,1,5-6H2,2-4H3/t8?,10?,12-,13-/m1/s1
InChIKeyPJDAFBYSWPWXCD-QQMVOMFOSA-N
XLogP0.67
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.28
LogP ≤ 50.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze methyl 2-[(3aR,6aR)-4-hydroxy-3a,6a-dimethyl-6-methylidene-3-oxo-4,5-dihydro-1H-cyclopenta[c]furan-5-yl]acetate with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of methyl 2-[(3aR,6aR)-4-hydroxy-3a,6a-dimethyl-6-methylidene-3-oxo-4,5-dihydro-1H-cyclopenta[c]furan-5-yl]acetate?
The IUPAC name of methyl 2-[(3aR,6aR)-4-hydroxy-3a,6a-dimethyl-6-methylidene-3-oxo-4,5-dihydro-1H-cyclopenta[c]furan-5-yl]acetate (CID 89187349) is methyl 2-[(3aR,6aR)-4-hydroxy-3a,6a-dimethyl-6-methylidene-3-oxo-4,5-dihydro-1H-cyclopenta[c]furan-5-yl]acetate.
What is the SMILES notation for methyl 2-[(3aR,6aR)-4-hydroxy-3a,6a-dimethyl-6-methylidene-3-oxo-4,5-dihydro-1H-cyclopenta[c]furan-5-yl]acetate?
The canonical SMILES for methyl 2-[(3aR,6aR)-4-hydroxy-3a,6a-dimethyl-6-methylidene-3-oxo-4,5-dihydro-1H-cyclopenta[c]furan-5-yl]acetate is C=C1C(CC(=O)OC)C(O)[C@]2(C)C(=O)OC[C@]12C.
What is the InChIKey of methyl 2-[(3aR,6aR)-4-hydroxy-3a,6a-dimethyl-6-methylidene-3-oxo-4,5-dihydro-1H-cyclopenta[c]furan-5-yl]acetate?
The InChIKey is PJDAFBYSWPWXCD-QQMVOMFOSA-N. The full InChI is InChI=1S/C13H18O5/c1-7-8(5-9(14)17-4)10(15)13(3)11(16)18-6-12(7,13)2/h8,10,15H,1,5-6H2,2-4H3/t8?,10?,12-,13-/m1/s1.
What are the key properties of methyl 2-[(3aR,6aR)-4-hydroxy-3a,6a-dimethyl-6-methylidene-3-oxo-4,5-dihydro-1H-cyclopenta[c]furan-5-yl]acetate?
methyl 2-[(3aR,6aR)-4-hydroxy-3a,6a-dimethyl-6-methylidene-3-oxo-4,5-dihydro-1H-cyclopenta[c]furan-5-yl]acetate has a molecular weight of 254.28 g/mol, XLogP of 0.67, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(3aR,6aR)-4-hydroxy-3a,6a-dimethyl-6-methylidene-3-oxo-4,5-dihydro-1H-cyclopenta[c]furan-5-yl]acetate is sourced from PubChem (CID 89187349), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).