(3S,3aS,7S,8aS)-6-ethenyl-3,7-dimethyl-3-phenylselanyl-4,7,8,8a-tetrahydro-3aH-cyclohepta[b]furan-2-one

C19H22O2Se — CID 24894751

IUPAC(3S,3aS,7S,8aS)-6-ethenyl-3,7-dimethyl-3-phenylselanyl-4,7,8,8a-tetrahydro-3aH-cyclohepta[b]furan-2-one
SMILESC=CC1=CC[C@H]2[C@H](C[C@@H]1C)OC(=O)[C@@]2(C)[Se]c1ccccc1
InChIInChI=1S/C19H22O2Se/c1-4-14-10-11-16-17(12-13(14)2)21-18(20)19(16,3)22-15-8-6-5-7-9-15/h4-10,13,16-17H,1,11-12H2,2-3H3/t13-,16-,17-,19-/m0/s1
InChIKeyMITQCHVUUZKRAC-UHEFJODHSA-N
MW361.34 g/mol
LogP3.28
Rot. Bonds3

About (3S,3aS,7S,8aS)-6-ethenyl-3,7-dimethyl-3-phenylselanyl-4,7,8,8a-tetrahydro-3aH-cyclohepta[b]furan-2-one

(3S,3aS,7S,8aS)-6-ethenyl-3,7-dimethyl-3-phenylselanyl-4,7,8,8a-tetrahydro-3aH-cyclohepta[b]furan-2-one (PubChem CID 24894751) has the molecular formula C19H22O2Se and a molecular weight of 361.34 g/mol. Its IUPAC name is (3S,3aS,7S,8aS)-6-ethenyl-3,7-dimethyl-3-phenylselanyl-4,7,8,8a-tetrahydro-3aH-cyclohepta[b]furan-2-one.

Molecular Properties

Compound Name(3S,3aS,7S,8aS)-6-ethenyl-3,7-dimethyl-3-phenylselanyl-4,7,8,8a-tetrahydro-3aH-cyclohepta[b]furan-2-one
PubChem CID24894751
Molecular FormulaC19H22O2Se
Molecular Weight361.34 g/mol
Exact Mass362.08
IUPAC Name(3S,3aS,7S,8aS)-6-ethenyl-3,7-dimethyl-3-phenylselanyl-4,7,8,8a-tetrahydro-3aH-cyclohepta[b]furan-2-one
SMILESC=CC1=CC[C@H]2[C@H](C[C@@H]1C)OC(=O)[C@@]2(C)[Se]c1ccccc1
InChIInChI=1S/C19H22O2Se/c1-4-14-10-11-16-17(12-13(14)2)21-18(20)19(16,3)22-15-8-6-5-7-9-15/h4-10,13,16-17H,1,11-12H2,2-3H3/t13-,16-,17-,19-/m0/s1
InChIKeyMITQCHVUUZKRAC-UHEFJODHSA-N
XLogP3.28
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.34
LogP ≤ 53.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (3S,3aS,7S,8aS)-6-ethenyl-3,7-dimethyl-3-phenylselanyl-4,7,8,8a-tetrahydro-3aH-cyclohepta[b]furan-2-one?
The IUPAC name of (3S,3aS,7S,8aS)-6-ethenyl-3,7-dimethyl-3-phenylselanyl-4,7,8,8a-tetrahydro-3aH-cyclohepta[b]furan-2-one (CID 24894751) is (3S,3aS,7S,8aS)-6-ethenyl-3,7-dimethyl-3-phenylselanyl-4,7,8,8a-tetrahydro-3aH-cyclohepta[b]furan-2-one.
What is the SMILES notation for (3S,3aS,7S,8aS)-6-ethenyl-3,7-dimethyl-3-phenylselanyl-4,7,8,8a-tetrahydro-3aH-cyclohepta[b]furan-2-one?
The canonical SMILES for (3S,3aS,7S,8aS)-6-ethenyl-3,7-dimethyl-3-phenylselanyl-4,7,8,8a-tetrahydro-3aH-cyclohepta[b]furan-2-one is C=CC1=CC[C@H]2[C@H](C[C@@H]1C)OC(=O)[C@@]2(C)[Se]c1ccccc1.
What is the InChIKey of (3S,3aS,7S,8aS)-6-ethenyl-3,7-dimethyl-3-phenylselanyl-4,7,8,8a-tetrahydro-3aH-cyclohepta[b]furan-2-one?
The InChIKey is MITQCHVUUZKRAC-UHEFJODHSA-N. The full InChI is InChI=1S/C19H22O2Se/c1-4-14-10-11-16-17(12-13(14)2)21-18(20)19(16,3)22-15-8-6-5-7-9-15/h4-10,13,16-17H,1,11-12H2,2-3H3/t13-,16-,17-,19-/m0/s1.
What are the key properties of (3S,3aS,7S,8aS)-6-ethenyl-3,7-dimethyl-3-phenylselanyl-4,7,8,8a-tetrahydro-3aH-cyclohepta[b]furan-2-one?
(3S,3aS,7S,8aS)-6-ethenyl-3,7-dimethyl-3-phenylselanyl-4,7,8,8a-tetrahydro-3aH-cyclohepta[b]furan-2-one has a molecular weight of 361.34 g/mol, XLogP of 3.28, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,3aS,7S,8aS)-6-ethenyl-3,7-dimethyl-3-phenylselanyl-4,7,8,8a-tetrahydro-3aH-cyclohepta[b]furan-2-one is sourced from PubChem (CID 24894751), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).