methyl (3aS,3bS,6aS,7aS)-5-methylidene-1-oxo-3a,4,6,6a,7,7a-hexahydro-3H-pentaleno[1,2-c]furan-3b-carboxylate

C13H16O4 — CID 10585882

IUPACmethyl (3aS,3bS,6aS,7aS)-5-methylidene-1-oxo-3a,4,6,6a,7,7a-hexahydro-3H-pentaleno[1,2-c]furan-3b-carboxylate
SMILESC=C1C[C@@H]2C[C@@H]3C(=O)OC[C@@H]3[C@]2(C(=O)OC)C1
InChIInChI=1S/C13H16O4/c1-7-3-8-4-9-10(6-17-11(9)14)13(8,5-7)12(15)16-2/h8-10H,1,3-6H2,2H3/t8-,9+,10+,13+/m1/s1
InChIKeyAGVIODYECKNLKQ-QYTUQVAYSA-N
MW236.27 g/mol
LogP1.30
Rot. Bonds1

About methyl (3aS,3bS,6aS,7aS)-5-methylidene-1-oxo-3a,4,6,6a,7,7a-hexahydro-3H-pentaleno[1,2-c]furan-3b-carboxylate

methyl (3aS,3bS,6aS,7aS)-5-methylidene-1-oxo-3a,4,6,6a,7,7a-hexahydro-3H-pentaleno[1,2-c]furan-3b-carboxylate (PubChem CID 10585882) has the molecular formula C13H16O4 and a molecular weight of 236.27 g/mol. Its IUPAC name is methyl (3aS,3bS,6aS,7aS)-5-methylidene-1-oxo-3a,4,6,6a,7,7a-hexahydro-3H-pentaleno[1,2-c]furan-3b-carboxylate.

Molecular Properties

Compound Namemethyl (3aS,3bS,6aS,7aS)-5-methylidene-1-oxo-3a,4,6,6a,7,7a-hexahydro-3H-pentaleno[1,2-c]furan-3b-carboxylate
PubChem CID10585882
Molecular FormulaC13H16O4
Molecular Weight236.27 g/mol
Exact Mass236.10
IUPAC Namemethyl (3aS,3bS,6aS,7aS)-5-methylidene-1-oxo-3a,4,6,6a,7,7a-hexahydro-3H-pentaleno[1,2-c]furan-3b-carboxylate
SMILESC=C1C[C@@H]2C[C@@H]3C(=O)OC[C@@H]3[C@]2(C(=O)OC)C1
InChIInChI=1S/C13H16O4/c1-7-3-8-4-9-10(6-17-11(9)14)13(8,5-7)12(15)16-2/h8-10H,1,3-6H2,2H3/t8-,9+,10+,13+/m1/s1
InChIKeyAGVIODYECKNLKQ-QYTUQVAYSA-N
XLogP1.30
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.27
LogP ≤ 51.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze methyl (3aS,3bS,6aS,7aS)-5-methylidene-1-oxo-3a,4,6,6a,7,7a-hexahydro-3H-pentaleno[1,2-c]furan-3b-carboxylate with MolForge

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Related Compounds

Ethyl 4-methylidenetricyclo[3.3.3.01,5]undecane-2-carboxylate
CID 14143762
ethyl (3aS,6R,6aR)-4-methylidene-1,3,3a,5,6,6a-hexahydrocyclopenta[c]furan-6-carboxylate
CID 138978748
(3aS,3bS,6R,6aR,7aS)-6-methyl-3b-prop-2-enyl-3a,4,6,6a,7,7a-hexahydro-3H-pentaleno[1,2-c]furan-1,5-dione
CID 168327970
(3aR,3bR,6R,6aS,7aR)-6-methyl-3b-prop-2-enyl-3a,4,6,6a,7,7a-hexahydro-3H-pentaleno[1,2-c]furan-1,5-dione
CID 168327971
4-Oxatricyclo[6.3.0.0(2,6)]undecan-5-one-1-carboxylic acid, 10-methylene-, methyl ester
CID 582930
methyl (3aS,3bR,6aR,7aS)-1-oxospiro[3a,4,6,6a,7,7a-hexahydro-3H-pentaleno[1,2-c]furan-5,1'-cyclopropane]-3b-carboxylate
CID 10753180
methyl 2-[(3aR,4R,5R,6aS)-3a,4,6a-trimethyl-6-methylidene-3-oxo-4,5-dihydro-1H-cyclopenta[c]furan-5-yl]acetate
CID 57700944
ethyl 2-[(3aR,4R,6aS)-3a,4,6a-trimethyl-6-methylidene-3-oxo-4,5-dihydro-1H-cyclopenta[c]furan-5-yl]acetate
CID 58681980
methyl 2-[(4R,5R)-3a,4,6a-trimethyl-6-methylidene-3-oxo-4,5-dihydro-1H-cyclopenta[c]furan-5-yl]acetate
CID 89186997
methyl (1R,5S,6R,8R)-10-methylidene-2-oxo-3-oxatricyclo[6.3.0.01,5]undecane-6-carboxylate
CID 10561778
methyl (1R,5S,6S,8R)-10,10-dimethyl-2-oxo-3-oxatricyclo[6.3.0.01,5]undecane-6-carboxylate
CID 10586910
methyl (3aS,3bR,6aR,7aS)-5,5-dimethyl-1-oxo-3a,4,6,6a,7,7a-hexahydro-3H-pentaleno[1,2-c]furan-3b-carboxylate
CID 10586911

Frequently Asked Questions

What is the IUPAC name of methyl (3aS,3bS,6aS,7aS)-5-methylidene-1-oxo-3a,4,6,6a,7,7a-hexahydro-3H-pentaleno[1,2-c]furan-3b-carboxylate?
The IUPAC name of methyl (3aS,3bS,6aS,7aS)-5-methylidene-1-oxo-3a,4,6,6a,7,7a-hexahydro-3H-pentaleno[1,2-c]furan-3b-carboxylate (CID 10585882) is methyl (3aS,3bS,6aS,7aS)-5-methylidene-1-oxo-3a,4,6,6a,7,7a-hexahydro-3H-pentaleno[1,2-c]furan-3b-carboxylate.
What is the SMILES notation for methyl (3aS,3bS,6aS,7aS)-5-methylidene-1-oxo-3a,4,6,6a,7,7a-hexahydro-3H-pentaleno[1,2-c]furan-3b-carboxylate?
The canonical SMILES for methyl (3aS,3bS,6aS,7aS)-5-methylidene-1-oxo-3a,4,6,6a,7,7a-hexahydro-3H-pentaleno[1,2-c]furan-3b-carboxylate is C=C1C[C@@H]2C[C@@H]3C(=O)OC[C@@H]3[C@]2(C(=O)OC)C1.
What is the InChIKey of methyl (3aS,3bS,6aS,7aS)-5-methylidene-1-oxo-3a,4,6,6a,7,7a-hexahydro-3H-pentaleno[1,2-c]furan-3b-carboxylate?
The InChIKey is AGVIODYECKNLKQ-QYTUQVAYSA-N. The full InChI is InChI=1S/C13H16O4/c1-7-3-8-4-9-10(6-17-11(9)14)13(8,5-7)12(15)16-2/h8-10H,1,3-6H2,2H3/t8-,9+,10+,13+/m1/s1.
What are the key properties of methyl (3aS,3bS,6aS,7aS)-5-methylidene-1-oxo-3a,4,6,6a,7,7a-hexahydro-3H-pentaleno[1,2-c]furan-3b-carboxylate?
methyl (3aS,3bS,6aS,7aS)-5-methylidene-1-oxo-3a,4,6,6a,7,7a-hexahydro-3H-pentaleno[1,2-c]furan-3b-carboxylate has a molecular weight of 236.27 g/mol, XLogP of 1.30, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (3aS,3bS,6aS,7aS)-5-methylidene-1-oxo-3a,4,6,6a,7,7a-hexahydro-3H-pentaleno[1,2-c]furan-3b-carboxylate is sourced from PubChem (CID 10585882), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).