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

C19H20O4 — CID 10591193

IUPACmethyl (3aS,3bS,6S,6aS,7aS)-5-methylidene-1-oxo-6-phenyl-3a,4,6,6a,7,7a-hexahydro-3H-pentaleno[1,2-c]furan-3b-carboxylate
SMILESC=C1C[C@@]2(C(=O)OC)[C@H]3COC(=O)[C@H]3C[C@H]2[C@@H]1c1ccccc1
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/t13-,14-,15-,16-,19-/m0/s1
InChIKeyNAJPXVKZHGFGSZ-GMHRPJKWSA-N
MW312.36 g/mol
LogP2.70
Rot. Bonds2

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

methyl (3aS,3bS,6S,6aS,7aS)-5-methylidene-1-oxo-6-phenyl-3a,4,6,6a,7,7a-hexahydro-3H-pentaleno[1,2-c]furan-3b-carboxylate (PubChem CID 10591193) has the molecular formula C19H20O4 and a molecular weight of 312.36 g/mol. Its IUPAC name is methyl (3aS,3bS,6S,6aS,7aS)-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 (3aS,3bS,6S,6aS,7aS)-5-methylidene-1-oxo-6-phenyl-3a,4,6,6a,7,7a-hexahydro-3H-pentaleno[1,2-c]furan-3b-carboxylate
PubChem CID10591193
Molecular FormulaC19H20O4
Molecular Weight312.36 g/mol
Exact Mass312.14
IUPAC Namemethyl (3aS,3bS,6S,6aS,7aS)-5-methylidene-1-oxo-6-phenyl-3a,4,6,6a,7,7a-hexahydro-3H-pentaleno[1,2-c]furan-3b-carboxylate
SMILESC=C1C[C@@]2(C(=O)OC)[C@H]3COC(=O)[C@H]3C[C@H]2[C@@H]1c1ccccc1
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/t13-,14-,15-,16-,19-/m0/s1
InChIKeyNAJPXVKZHGFGSZ-GMHRPJKWSA-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'}

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

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Related Compounds

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CID 102297674
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CID 134943339
ethyl (1R,5S,6R)-6-benzyl-2-oxo-3-oxabicyclo[3.1.0]hexane-6-carboxylate
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CID 134996880
dimethyl (1R,2R,6S,7S)-10-oxo-8,9-diphenyl-4-oxatricyclo[5.2.1.02,6]dec-8-ene-1,7-dicarboxylate
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(1S,5S,8S,11R)-11-phenyl-5-propyl-6-oxatricyclo[6.3.0.01,5]undecan-10-one
CID 139265877
trans-trimethyl (3R,4S)-3-methyl-4-(1-phenylethenyl)cyclopentane-1,1,3-tricarboxylate
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Frequently Asked Questions

What is the IUPAC name of methyl (3aS,3bS,6S,6aS,7aS)-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 (3aS,3bS,6S,6aS,7aS)-5-methylidene-1-oxo-6-phenyl-3a,4,6,6a,7,7a-hexahydro-3H-pentaleno[1,2-c]furan-3b-carboxylate (CID 10591193) is methyl (3aS,3bS,6S,6aS,7aS)-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 (3aS,3bS,6S,6aS,7aS)-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 (3aS,3bS,6S,6aS,7aS)-5-methylidene-1-oxo-6-phenyl-3a,4,6,6a,7,7a-hexahydro-3H-pentaleno[1,2-c]furan-3b-carboxylate is C=C1C[C@@]2(C(=O)OC)[C@H]3COC(=O)[C@H]3C[C@H]2[C@@H]1c1ccccc1.
What is the InChIKey of methyl (3aS,3bS,6S,6aS,7aS)-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-GMHRPJKWSA-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/t13-,14-,15-,16-,19-/m0/s1.
What are the key properties of methyl (3aS,3bS,6S,6aS,7aS)-5-methylidene-1-oxo-6-phenyl-3a,4,6,6a,7,7a-hexahydro-3H-pentaleno[1,2-c]furan-3b-carboxylate?
methyl (3aS,3bS,6S,6aS,7aS)-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 (3aS,3bS,6S,6aS,7aS)-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 10591193), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).