(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

C21H26O3Se — CID 10597410

IUPAC(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
SMILESCC1=C2CC[C@@](C)(O)[C@@H]2C[C@H]2[C@H](C1)OC(=O)[C@@]2(C)[Se]c1ccccc1
InChIInChI=1S/C21H26O3Se/c1-13-11-18-17(12-16-15(13)9-10-20(16,2)23)21(3,19(22)24-18)25-14-7-5-4-6-8-14/h4-8,16-18,23H,9-12H2,1-3H3/t16-,17+,18+,20-,21+/m1/s1
InChIKeyGLPLBIGVMPZSNY-QBVCYTKMSA-N
MW405.40 g/mol
LogP3.01
Rot. Bonds2

About (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

(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 (PubChem CID 10597410) has the molecular formula C21H26O3Se and a molecular weight of 405.40 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID10597410
Molecular FormulaC21H26O3Se
Molecular Weight405.40 g/mol
Exact Mass406.10
IUPAC Name(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
SMILESCC1=C2CC[C@@](C)(O)[C@@H]2C[C@H]2[C@H](C1)OC(=O)[C@@]2(C)[Se]c1ccccc1
InChIInChI=1S/C21H26O3Se/c1-13-11-18-17(12-16-15(13)9-10-20(16,2)23)21(3,19(22)24-18)25-14-7-5-4-6-8-14/h4-8,16-18,23H,9-12H2,1-3H3/t16-,17+,18+,20-,21+/m1/s1
InChIKeyGLPLBIGVMPZSNY-QBVCYTKMSA-N
XLogP3.01
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.40
LogP ≤ 53.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (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 with MolForge

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Related Compounds

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CID 24894751
(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
5-[(2R,4R)-4-methoxy-3,6-dioxabicyclo[3.1.0]hexan-2-yl]-3-methyl-3-phenylselanyloxolan-2-one
CID 11291619
(3aS,8S,8aR)-8-hydroxy-1,3a,5,8-tetramethyl-6,7,8a,9-tetrahydro-4H-azuleno[6,5-b]furan-2-one
CID 163087325
1-(2-methyl-2-phenylselanylcyclobutyl)ethanone
CID 85093402
(5aR,9R,9aR,9bR)-9-hydroxy-3,5a,9-trimethyl-5,6,7,8,9a,9b-hexahydro-4H-benzo[g][1]benzofuran-2-one
CID 162914696
(1S,5S)-4-phenylselanyl-6-oxabicyclo[3.2.1]octan-7-one
CID 139264961
(1S,4S,5S)-4-phenylselanyl-6-oxabicyclo[3.2.1]octan-7-one
CID 134989312
(1R)-5,5-dimethyl-1-phenyl-4,6,7,8-tetrahydro-1H-isochromen-3-one
CID 824554
(6aS,10aS)-8,9-dimethyl-6-oxo-10,10a-dihydro-7H-benzo[c]chromene-6a-carboxylic acid
CID 11507325
1-[(2R,4S,5R)-4-hydroxy-5-(phenylselanyloxymethyl)oxolan-2-yl]-5-methylpyrimidine-2,4-dione
CID 22862774
(3aR,5S,6R,15aS)-5,6-dihydroxy-6,10,14-trimethyl-3-methylidene-4,5,7,8,11,12,15,15a-octahydro-3aH-cyclotetradeca[b]furan-2-one
CID 162888140

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is CC1=C2CC[C@@](C)(O)[C@@H]2C[C@H]2[C@H](C1)OC(=O)[C@@]2(C)[Se]c1ccccc1.
What is the InChIKey of (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?
The InChIKey is GLPLBIGVMPZSNY-QBVCYTKMSA-N. The full InChI is InChI=1S/C21H26O3Se/c1-13-11-18-17(12-16-15(13)9-10-20(16,2)23)21(3,19(22)24-18)25-14-7-5-4-6-8-14/h4-8,16-18,23H,9-12H2,1-3H3/t16-,17+,18+,20-,21+/m1/s1.
What are the key properties of (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?
(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 has a molecular weight of 405.40 g/mol, XLogP of 3.01, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 10597410), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).