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

C13H18O6 — CID 71012987

IUPACmethyl 2-[(3aS,5S,6E,6aS)-4-hydroxy-6-(hydroxymethylidene)-3a,6a-dimethyl-3-oxo-4,5-dihydro-1H-cyclopenta[c]furan-5-yl]acetate
SMILESCOC(=O)C[C@H]1/C(=C\O)[C@]2(C)COC(=O)[C@]2(C)C1O
InChIInChI=1S/C13H18O6/c1-12-6-19-11(17)13(12,2)10(16)7(8(12)5-14)4-9(15)18-3/h5,7,10,14,16H,4,6H2,1-3H3/b8-5+/t7-,10?,12-,13-/m0/s1
InChIKeyJQMXPBHBLZQDTF-POXNTIGWSA-N
MW270.28 g/mol
LogP0.55
Rot. Bonds2

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

methyl 2-[(3aS,5S,6E,6aS)-4-hydroxy-6-(hydroxymethylidene)-3a,6a-dimethyl-3-oxo-4,5-dihydro-1H-cyclopenta[c]furan-5-yl]acetate (PubChem CID 71012987) has the molecular formula C13H18O6 and a molecular weight of 270.28 g/mol. Its IUPAC name is methyl 2-[(3aS,5S,6E,6aS)-4-hydroxy-6-(hydroxymethylidene)-3a,6a-dimethyl-3-oxo-4,5-dihydro-1H-cyclopenta[c]furan-5-yl]acetate.

Molecular Properties

Compound Namemethyl 2-[(3aS,5S,6E,6aS)-4-hydroxy-6-(hydroxymethylidene)-3a,6a-dimethyl-3-oxo-4,5-dihydro-1H-cyclopenta[c]furan-5-yl]acetate
PubChem CID71012987
Molecular FormulaC13H18O6
Molecular Weight270.28 g/mol
Exact Mass270.11
IUPAC Namemethyl 2-[(3aS,5S,6E,6aS)-4-hydroxy-6-(hydroxymethylidene)-3a,6a-dimethyl-3-oxo-4,5-dihydro-1H-cyclopenta[c]furan-5-yl]acetate
SMILESCOC(=O)C[C@H]1/C(=C\O)[C@]2(C)COC(=O)[C@]2(C)C1O
InChIInChI=1S/C13H18O6/c1-12-6-19-11(17)13(12,2)10(16)7(8(12)5-14)4-9(15)18-3/h5,7,10,14,16H,4,6H2,1-3H3/b8-5+/t7-,10?,12-,13-/m0/s1
InChIKeyJQMXPBHBLZQDTF-POXNTIGWSA-N
XLogP0.55
TPSA93.06 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.28
LogP ≤ 50.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}

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

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[(3aS,5S,6E,6aS)-4-hydroxy-6-(hydroxymethylidene)-3a,6a-dimethyl-3-oxo-4,5-dihydro-1H-cyclopenta[c]furan-5-yl]acetate?
The IUPAC name of methyl 2-[(3aS,5S,6E,6aS)-4-hydroxy-6-(hydroxymethylidene)-3a,6a-dimethyl-3-oxo-4,5-dihydro-1H-cyclopenta[c]furan-5-yl]acetate (CID 71012987) is methyl 2-[(3aS,5S,6E,6aS)-4-hydroxy-6-(hydroxymethylidene)-3a,6a-dimethyl-3-oxo-4,5-dihydro-1H-cyclopenta[c]furan-5-yl]acetate.
What is the SMILES notation for methyl 2-[(3aS,5S,6E,6aS)-4-hydroxy-6-(hydroxymethylidene)-3a,6a-dimethyl-3-oxo-4,5-dihydro-1H-cyclopenta[c]furan-5-yl]acetate?
The canonical SMILES for methyl 2-[(3aS,5S,6E,6aS)-4-hydroxy-6-(hydroxymethylidene)-3a,6a-dimethyl-3-oxo-4,5-dihydro-1H-cyclopenta[c]furan-5-yl]acetate is COC(=O)C[C@H]1/C(=C\O)[C@]2(C)COC(=O)[C@]2(C)C1O.
What is the InChIKey of methyl 2-[(3aS,5S,6E,6aS)-4-hydroxy-6-(hydroxymethylidene)-3a,6a-dimethyl-3-oxo-4,5-dihydro-1H-cyclopenta[c]furan-5-yl]acetate?
The InChIKey is JQMXPBHBLZQDTF-POXNTIGWSA-N. The full InChI is InChI=1S/C13H18O6/c1-12-6-19-11(17)13(12,2)10(16)7(8(12)5-14)4-9(15)18-3/h5,7,10,14,16H,4,6H2,1-3H3/b8-5+/t7-,10?,12-,13-/m0/s1.
What are the key properties of methyl 2-[(3aS,5S,6E,6aS)-4-hydroxy-6-(hydroxymethylidene)-3a,6a-dimethyl-3-oxo-4,5-dihydro-1H-cyclopenta[c]furan-5-yl]acetate?
methyl 2-[(3aS,5S,6E,6aS)-4-hydroxy-6-(hydroxymethylidene)-3a,6a-dimethyl-3-oxo-4,5-dihydro-1H-cyclopenta[c]furan-5-yl]acetate has a molecular weight of 270.28 g/mol, XLogP of 0.55, 2 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(3aS,5S,6E,6aS)-4-hydroxy-6-(hydroxymethylidene)-3a,6a-dimethyl-3-oxo-4,5-dihydro-1H-cyclopenta[c]furan-5-yl]acetate is sourced from PubChem (CID 71012987), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).