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

C19H20O4 — CID 620107

IUPACmethyl 5-methylidene-1-oxo-6-phenyl-3a,4,6,6a,7,7a-hexahydro-3H-pentaleno[1,2-c]furan-3b-carboxylate
SMILESC=C1CC2(C(=O)OC)C3COC(=O)C3CC2C1c1ccccc1
InChIInChI=1S/C19H20O4/c1-11-9-19(18(21)22-2)14(8-13-15(19)10-23-17(13)20)16(11)12-6-4-3-5-7-12/h3-7,13-16H,1,8-10H2,2H3
InChIKeyNAJPXVKZHGFGSZ-UHFFFAOYSA-N
MW312.36 g/mol
LogP2.70
Rot. Bonds2

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

methyl 5-methylidene-1-oxo-6-phenyl-3a,4,6,6a,7,7a-hexahydro-3H-pentaleno[1,2-c]furan-3b-carboxylate (PubChem CID 620107) has the molecular formula C19H20O4 and a molecular weight of 312.36 g/mol. Its IUPAC name is methyl 5-methylidene-1-oxo-6-phenyl-3a,4,6,6a,7,7a-hexahydro-3H-pentaleno[1,2-c]furan-3b-carboxylate.

Molecular Properties

Compound Namemethyl 5-methylidene-1-oxo-6-phenyl-3a,4,6,6a,7,7a-hexahydro-3H-pentaleno[1,2-c]furan-3b-carboxylate
PubChem CID620107
Molecular FormulaC19H20O4
Molecular Weight312.36 g/mol
Exact Mass312.14
IUPAC Namemethyl 5-methylidene-1-oxo-6-phenyl-3a,4,6,6a,7,7a-hexahydro-3H-pentaleno[1,2-c]furan-3b-carboxylate
SMILESC=C1CC2(C(=O)OC)C3COC(=O)C3CC2C1c1ccccc1
InChIInChI=1S/C19H20O4/c1-11-9-19(18(21)22-2)14(8-13-15(19)10-23-17(13)20)16(11)12-6-4-3-5-7-12/h3-7,13-16H,1,8-10H2,2H3
InChIKeyNAJPXVKZHGFGSZ-UHFFFAOYSA-N
XLogP2.70
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.36
LogP ≤ 52.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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 5-methylidene-1-oxo-6-phenyl-3a,4,6,6a,7,7a-hexahydro-3H-pentaleno[1,2-c]furan-3b-carboxylate?
The IUPAC name of methyl 5-methylidene-1-oxo-6-phenyl-3a,4,6,6a,7,7a-hexahydro-3H-pentaleno[1,2-c]furan-3b-carboxylate (CID 620107) is methyl 5-methylidene-1-oxo-6-phenyl-3a,4,6,6a,7,7a-hexahydro-3H-pentaleno[1,2-c]furan-3b-carboxylate.
What is the SMILES notation for methyl 5-methylidene-1-oxo-6-phenyl-3a,4,6,6a,7,7a-hexahydro-3H-pentaleno[1,2-c]furan-3b-carboxylate?
The canonical SMILES for methyl 5-methylidene-1-oxo-6-phenyl-3a,4,6,6a,7,7a-hexahydro-3H-pentaleno[1,2-c]furan-3b-carboxylate is C=C1CC2(C(=O)OC)C3COC(=O)C3CC2C1c1ccccc1.
What is the InChIKey of methyl 5-methylidene-1-oxo-6-phenyl-3a,4,6,6a,7,7a-hexahydro-3H-pentaleno[1,2-c]furan-3b-carboxylate?
The InChIKey is NAJPXVKZHGFGSZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20O4/c1-11-9-19(18(21)22-2)14(8-13-15(19)10-23-17(13)20)16(11)12-6-4-3-5-7-12/h3-7,13-16H,1,8-10H2,2H3.
What are the key properties of methyl 5-methylidene-1-oxo-6-phenyl-3a,4,6,6a,7,7a-hexahydro-3H-pentaleno[1,2-c]furan-3b-carboxylate?
methyl 5-methylidene-1-oxo-6-phenyl-3a,4,6,6a,7,7a-hexahydro-3H-pentaleno[1,2-c]furan-3b-carboxylate has a molecular weight of 312.36 g/mol, XLogP of 2.70, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-methylidene-1-oxo-6-phenyl-3a,4,6,6a,7,7a-hexahydro-3H-pentaleno[1,2-c]furan-3b-carboxylate is sourced from PubChem (CID 620107), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).