(3S,3aR,6aR,9aR,9bR)-3-methyl-6,9-dimethylidene-3-phenylselanyl-3a,4,5,6a,7,8,9a,9b-octahydroazuleno[4,5-b]furan-2-one

C21H24O2Se — CID 10596361

IUPAC(3S,3aR,6aR,9aR,9bR)-3-methyl-6,9-dimethylidene-3-phenylselanyl-3a,4,5,6a,7,8,9a,9b-octahydroazuleno[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/h4-8,16-19H,1-2,9-12H2,3H3/t16-,17+,18-,19-,21-/m0/s1
InChIKeyJRVYRVOPCZQCBC-RVDAZCDBSA-N
MW387.38 g/mol
LogP3.67
Rot. Bonds2

About (3S,3aR,6aR,9aR,9bR)-3-methyl-6,9-dimethylidene-3-phenylselanyl-3a,4,5,6a,7,8,9a,9b-octahydroazuleno[4,5-b]furan-2-one

(3S,3aR,6aR,9aR,9bR)-3-methyl-6,9-dimethylidene-3-phenylselanyl-3a,4,5,6a,7,8,9a,9b-octahydroazuleno[4,5-b]furan-2-one (PubChem CID 10596361) has the molecular formula C21H24O2Se and a molecular weight of 387.38 g/mol. Its IUPAC name is (3S,3aR,6aR,9aR,9bR)-3-methyl-6,9-dimethylidene-3-phenylselanyl-3a,4,5,6a,7,8,9a,9b-octahydroazuleno[4,5-b]furan-2-one.

Molecular Properties

Compound Name(3S,3aR,6aR,9aR,9bR)-3-methyl-6,9-dimethylidene-3-phenylselanyl-3a,4,5,6a,7,8,9a,9b-octahydroazuleno[4,5-b]furan-2-one
PubChem CID10596361
Molecular FormulaC21H24O2Se
Molecular Weight387.38 g/mol
Exact Mass388.09
IUPAC Name(3S,3aR,6aR,9aR,9bR)-3-methyl-6,9-dimethylidene-3-phenylselanyl-3a,4,5,6a,7,8,9a,9b-octahydroazuleno[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/h4-8,16-19H,1-2,9-12H2,3H3/t16-,17+,18-,19-,21-/m0/s1
InChIKeyJRVYRVOPCZQCBC-RVDAZCDBSA-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'}

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Related Compounds

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CID 10979139
(3Z,3aS,6aR,9aR,9bS)-3-benzylidene-6,9-dimethylidene-3a,4,5,6a,7,8,9a,9b-octahydroazuleno[4,5-b]furan-2-one
CID 72546697
(3aR,6aR,9aR,9bS)-3,6,9-trimethylidene-3a,4,5,6a,7,8,9a,9b-octahydroazuleno[4,5-b]furan-2-one
CID 95359679
(3S,3aS,7S,8aS)-6-ethenyl-3,7-dimethyl-3-phenylselanyl-4,7,8,8a-tetrahydro-3aH-cyclohepta[b]furan-2-one
CID 24894751
(1S,3aS,8R,8aR,9aS)-8-hydroxy-1,5,8-trimethyl-1-phenylselanyl-4,6,7,8a,9,9a-hexahydro-3aH-azuleno[6,5-b]furan-2-one
CID 10597410
(3R,3aR,6aR,9aR,9bR)-3-hydroxy-6,9-dimethylidene-3-[2-oxo-2-[5-(5-prop-1-ynylthiophen-2-yl)thiophen-2-yl]ethyl]-3a,4,5,6a,7,8,9a,9b-octahydroazuleno[4,5-b]furan-2-one
CID 163061788
3-[(5a,8-dimethyl-2-oxo-3,3a,4,5,6,9,9a,9b-octahydrobenzo[g][1]benzofuran-3-yl)methyl]-6,9-dimethylidene-3-(2-oxopropyl)-3a,4,5,6a,7,8,9a,9b-octahydroazuleno[4,5-b]furan-2-one
CID 163045050
(3Z,3aS,6aR,9aR,9bS)-3-[(4-chlorophenyl)methylidene]-6,9-dimethylidene-3a,4,5,6a,7,8,9a,9b-octahydroazuleno[4,5-b]furan-2-one
CID 72546455
(3S,3aR,6aR,8R,9aR,9bR)-8-hydroxy-6,9-dimethylidenespiro[3a,4,5,6a,7,8,9a,9b-octahydroazuleno[4,5-b]furan-3,2'-oxirane]-2-one
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(3S,3aS,6aR,9aR,9bS)-6,9-dimethylidene-3-[[(2S)-4-methyl-5-oxo-2H-furan-2-yl]oxymethyl]-3a,4,5,6a,7,8,9a,9b-octahydro-3H-azuleno[4,5-b]furan-2-one
CID 101481863
[(3aR,4S,6aR,9aR,9bR)-3,6,9-trimethylidene-2-oxo-3a,4,5,6a,7,8,9a,9b-octahydroazuleno[4,5-b]furan-4-yl] acetate
CID 14039178
[(3aR,4R,6aS,9aR,9bR)-3,6,9-trimethylidene-2-oxo-3a,4,5,6a,7,8,9a,9b-octahydroazuleno[4,5-b]furan-4-yl] acetate
CID 638213

Frequently Asked Questions

What is the IUPAC name of (3S,3aR,6aR,9aR,9bR)-3-methyl-6,9-dimethylidene-3-phenylselanyl-3a,4,5,6a,7,8,9a,9b-octahydroazuleno[4,5-b]furan-2-one?
The IUPAC name of (3S,3aR,6aR,9aR,9bR)-3-methyl-6,9-dimethylidene-3-phenylselanyl-3a,4,5,6a,7,8,9a,9b-octahydroazuleno[4,5-b]furan-2-one (CID 10596361) is (3S,3aR,6aR,9aR,9bR)-3-methyl-6,9-dimethylidene-3-phenylselanyl-3a,4,5,6a,7,8,9a,9b-octahydroazuleno[4,5-b]furan-2-one.
What is the SMILES notation for (3S,3aR,6aR,9aR,9bR)-3-methyl-6,9-dimethylidene-3-phenylselanyl-3a,4,5,6a,7,8,9a,9b-octahydroazuleno[4,5-b]furan-2-one?
The canonical SMILES for (3S,3aR,6aR,9aR,9bR)-3-methyl-6,9-dimethylidene-3-phenylselanyl-3a,4,5,6a,7,8,9a,9b-octahydroazuleno[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 (3S,3aR,6aR,9aR,9bR)-3-methyl-6,9-dimethylidene-3-phenylselanyl-3a,4,5,6a,7,8,9a,9b-octahydroazuleno[4,5-b]furan-2-one?
The InChIKey is JRVYRVOPCZQCBC-RVDAZCDBSA-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/h4-8,16-19H,1-2,9-12H2,3H3/t16-,17+,18-,19-,21-/m0/s1.
What are the key properties of (3S,3aR,6aR,9aR,9bR)-3-methyl-6,9-dimethylidene-3-phenylselanyl-3a,4,5,6a,7,8,9a,9b-octahydroazuleno[4,5-b]furan-2-one?
(3S,3aR,6aR,9aR,9bR)-3-methyl-6,9-dimethylidene-3-phenylselanyl-3a,4,5,6a,7,8,9a,9b-octahydroazuleno[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 (3S,3aR,6aR,9aR,9bR)-3-methyl-6,9-dimethylidene-3-phenylselanyl-3a,4,5,6a,7,8,9a,9b-octahydroazuleno[4,5-b]furan-2-one is sourced from PubChem (CID 10596361), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).