(3R,3aR,6aR,9aR,9bR)-3,6-dimethyl-9-methylidene-3-phenylselanyl-4,6a,7,8,9a,9b-hexahydro-3aH-azuleno[4,5-b]furan-2-one

C21H24O2Se — CID 10715235

IUPAC(3R,3aR,6aR,9aR,9bR)-3,6-dimethyl-9-methylidene-3-phenylselanyl-4,6a,7,8,9a,9b-hexahydro-3aH-azuleno[4,5-b]furan-2-one
SMILESC=C1CC[C@H]2C(C)=CC[C@@H]3[C@H](OC(=O)[C@]3(C)[Se]c3ccccc3)[C@@H]12
InChIInChI=1S/C21H24O2Se/c1-13-10-12-17-19(18-14(2)9-11-16(13)18)23-20(22)21(17,3)24-15-7-5-4-6-8-15/h4-8,10,16-19H,2,9,11-12H2,1,3H3/t16-,17+,18-,19-,21+/m0/s1
InChIKeyMDSIESAJPJPWPK-FIRLOTFOSA-N
MW387.38 g/mol
LogP3.67
Rot. Bonds2

About (3R,3aR,6aR,9aR,9bR)-3,6-dimethyl-9-methylidene-3-phenylselanyl-4,6a,7,8,9a,9b-hexahydro-3aH-azuleno[4,5-b]furan-2-one

(3R,3aR,6aR,9aR,9bR)-3,6-dimethyl-9-methylidene-3-phenylselanyl-4,6a,7,8,9a,9b-hexahydro-3aH-azuleno[4,5-b]furan-2-one (PubChem CID 10715235) has the molecular formula C21H24O2Se and a molecular weight of 387.38 g/mol. Its IUPAC name is (3R,3aR,6aR,9aR,9bR)-3,6-dimethyl-9-methylidene-3-phenylselanyl-4,6a,7,8,9a,9b-hexahydro-3aH-azuleno[4,5-b]furan-2-one.

Molecular Properties

Compound Name(3R,3aR,6aR,9aR,9bR)-3,6-dimethyl-9-methylidene-3-phenylselanyl-4,6a,7,8,9a,9b-hexahydro-3aH-azuleno[4,5-b]furan-2-one
PubChem CID10715235
Molecular FormulaC21H24O2Se
Molecular Weight387.38 g/mol
Exact Mass388.09
IUPAC Name(3R,3aR,6aR,9aR,9bR)-3,6-dimethyl-9-methylidene-3-phenylselanyl-4,6a,7,8,9a,9b-hexahydro-3aH-azuleno[4,5-b]furan-2-one
SMILESC=C1CC[C@H]2C(C)=CC[C@@H]3[C@H](OC(=O)[C@]3(C)[Se]c3ccccc3)[C@@H]12
InChIInChI=1S/C21H24O2Se/c1-13-10-12-17-19(18-14(2)9-11-16(13)18)23-20(22)21(17,3)24-15-7-5-4-6-8-15/h4-8,10,16-19H,2,9,11-12H2,1,3H3/t16-,17+,18-,19-,21+/m0/s1
InChIKeyMDSIESAJPJPWPK-FIRLOTFOSA-N
XLogP3.67
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.38
LogP ≤ 53.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze (3R,3aR,6aR,9aR,9bR)-3,6-dimethyl-9-methylidene-3-phenylselanyl-4,6a,7,8,9a,9b-hexahydro-3aH-azuleno[4,5-b]furan-2-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3R,3aR,6aR,9aR,9bR)-3,6-dimethyl-9-methylidene-3-phenylselanyl-4,6a,7,8,9a,9b-hexahydro-3aH-azuleno[4,5-b]furan-2-one?
The IUPAC name of (3R,3aR,6aR,9aR,9bR)-3,6-dimethyl-9-methylidene-3-phenylselanyl-4,6a,7,8,9a,9b-hexahydro-3aH-azuleno[4,5-b]furan-2-one (CID 10715235) is (3R,3aR,6aR,9aR,9bR)-3,6-dimethyl-9-methylidene-3-phenylselanyl-4,6a,7,8,9a,9b-hexahydro-3aH-azuleno[4,5-b]furan-2-one.
What is the SMILES notation for (3R,3aR,6aR,9aR,9bR)-3,6-dimethyl-9-methylidene-3-phenylselanyl-4,6a,7,8,9a,9b-hexahydro-3aH-azuleno[4,5-b]furan-2-one?
The canonical SMILES for (3R,3aR,6aR,9aR,9bR)-3,6-dimethyl-9-methylidene-3-phenylselanyl-4,6a,7,8,9a,9b-hexahydro-3aH-azuleno[4,5-b]furan-2-one is C=C1CC[C@H]2C(C)=CC[C@@H]3[C@H](OC(=O)[C@]3(C)[Se]c3ccccc3)[C@@H]12.
What is the InChIKey of (3R,3aR,6aR,9aR,9bR)-3,6-dimethyl-9-methylidene-3-phenylselanyl-4,6a,7,8,9a,9b-hexahydro-3aH-azuleno[4,5-b]furan-2-one?
The InChIKey is MDSIESAJPJPWPK-FIRLOTFOSA-N. The full InChI is InChI=1S/C21H24O2Se/c1-13-10-12-17-19(18-14(2)9-11-16(13)18)23-20(22)21(17,3)24-15-7-5-4-6-8-15/h4-8,10,16-19H,2,9,11-12H2,1,3H3/t16-,17+,18-,19-,21+/m0/s1.
What are the key properties of (3R,3aR,6aR,9aR,9bR)-3,6-dimethyl-9-methylidene-3-phenylselanyl-4,6a,7,8,9a,9b-hexahydro-3aH-azuleno[4,5-b]furan-2-one?
(3R,3aR,6aR,9aR,9bR)-3,6-dimethyl-9-methylidene-3-phenylselanyl-4,6a,7,8,9a,9b-hexahydro-3aH-azuleno[4,5-b]furan-2-one has a molecular weight of 387.38 g/mol, XLogP of 3.67, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,3aR,6aR,9aR,9bR)-3,6-dimethyl-9-methylidene-3-phenylselanyl-4,6a,7,8,9a,9b-hexahydro-3aH-azuleno[4,5-b]furan-2-one is sourced from PubChem (CID 10715235), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).