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

C13H18O5 — CID 89187348

IUPACmethyl 2-[(3aS,5S,6aS)-4-hydroxy-3a,6a-dimethyl-6-methylidene-3-oxo-4,5-dihydro-1H-cyclopenta[c]furan-5-yl]acetate
SMILESC=C1[C@H](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-/m0/s1
InChIKeyPJDAFBYSWPWXCD-VPTIBHEZSA-N
MW254.28 g/mol
LogP0.67
Rot. Bonds2

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

methyl 2-[(3aS,5S,6aS)-4-hydroxy-3a,6a-dimethyl-6-methylidene-3-oxo-4,5-dihydro-1H-cyclopenta[c]furan-5-yl]acetate (PubChem CID 89187348) has the molecular formula C13H18O5 and a molecular weight of 254.28 g/mol. Its IUPAC name is methyl 2-[(3aS,5S,6aS)-4-hydroxy-3a,6a-dimethyl-6-methylidene-3-oxo-4,5-dihydro-1H-cyclopenta[c]furan-5-yl]acetate.

Molecular Properties

Compound Namemethyl 2-[(3aS,5S,6aS)-4-hydroxy-3a,6a-dimethyl-6-methylidene-3-oxo-4,5-dihydro-1H-cyclopenta[c]furan-5-yl]acetate
PubChem CID89187348
Molecular FormulaC13H18O5
Molecular Weight254.28 g/mol
Exact Mass254.12
IUPAC Namemethyl 2-[(3aS,5S,6aS)-4-hydroxy-3a,6a-dimethyl-6-methylidene-3-oxo-4,5-dihydro-1H-cyclopenta[c]furan-5-yl]acetate
SMILESC=C1[C@H](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-/m0/s1
InChIKeyPJDAFBYSWPWXCD-VPTIBHEZSA-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'}

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[(3aS,5S,6aS)-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-[(3aS,5S,6aS)-4-hydroxy-3a,6a-dimethyl-6-methylidene-3-oxo-4,5-dihydro-1H-cyclopenta[c]furan-5-yl]acetate (CID 89187348) is methyl 2-[(3aS,5S,6aS)-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-[(3aS,5S,6aS)-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-[(3aS,5S,6aS)-4-hydroxy-3a,6a-dimethyl-6-methylidene-3-oxo-4,5-dihydro-1H-cyclopenta[c]furan-5-yl]acetate is C=C1[C@H](CC(=O)OC)C(O)[C@@]2(C)C(=O)OC[C@@]12C.
What is the InChIKey of methyl 2-[(3aS,5S,6aS)-4-hydroxy-3a,6a-dimethyl-6-methylidene-3-oxo-4,5-dihydro-1H-cyclopenta[c]furan-5-yl]acetate?
The InChIKey is PJDAFBYSWPWXCD-VPTIBHEZSA-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-/m0/s1.
What are the key properties of methyl 2-[(3aS,5S,6aS)-4-hydroxy-3a,6a-dimethyl-6-methylidene-3-oxo-4,5-dihydro-1H-cyclopenta[c]furan-5-yl]acetate?
methyl 2-[(3aS,5S,6aS)-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-[(3aS,5S,6aS)-4-hydroxy-3a,6a-dimethyl-6-methylidene-3-oxo-4,5-dihydro-1H-cyclopenta[c]furan-5-yl]acetate is sourced from PubChem (CID 89187348), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).