(3aR,6S,6aS,9aS,9bR)-6a-hydroxy-3'-(4-methoxyphenyl)-6,9a-dimethylspiro[4,5,6,9b-tetrahydro-3aH-azuleno[8,7-b]furan-3,5'-4H-1,2-oxazole]-2,9-dione

C23H25NO6 — CID 53375896

IUPAC(3aR,6S,6aS,9aS,9bR)-6a-hydroxy-3'-(4-methoxyphenyl)-6,9a-dimethylspiro[4,5,6,9b-tetrahydro-3aH-azuleno[8,7-b]furan-3,5'-4H-1,2-oxazole]-2,9-dione
SMILESCOc1ccc(C2=NOC3(C2)C(=O)O[C@@H]2[C@H]3CC[C@H](C)[C@]3(O)C=CC(=O)[C@@]23C)cc1
InChIInChI=1S/C23H25NO6/c1-13-4-9-16-19(21(2)18(25)10-11-23(13,21)27)29-20(26)22(16)12-17(24-30-22)14-5-7-15(28-3)8-6-14/h5-8,10-11,13,16,19,27H,4,9,12H2,1-3H3/t13-,16+,19+,21-,22?,23+/m0/s1
InChIKeyHGDFINKILRNTAQ-RWLFSVEVSA-N
MW411.45 g/mol
LogP2.41
Rot. Bonds2

About (3aR,6S,6aS,9aS,9bR)-6a-hydroxy-3'-(4-methoxyphenyl)-6,9a-dimethylspiro[4,5,6,9b-tetrahydro-3aH-azuleno[8,7-b]furan-3,5'-4H-1,2-oxazole]-2,9-dione

(3aR,6S,6aS,9aS,9bR)-6a-hydroxy-3'-(4-methoxyphenyl)-6,9a-dimethylspiro[4,5,6,9b-tetrahydro-3aH-azuleno[8,7-b]furan-3,5'-4H-1,2-oxazole]-2,9-dione (PubChem CID 53375896) has the molecular formula C23H25NO6 and a molecular weight of 411.45 g/mol. Its IUPAC name is (3aR,6S,6aS,9aS,9bR)-6a-hydroxy-3'-(4-methoxyphenyl)-6,9a-dimethylspiro[4,5,6,9b-tetrahydro-3aH-azuleno[8,7-b]furan-3,5'-4H-1,2-oxazole]-2,9-dione.

Molecular Properties

Compound Name(3aR,6S,6aS,9aS,9bR)-6a-hydroxy-3'-(4-methoxyphenyl)-6,9a-dimethylspiro[4,5,6,9b-tetrahydro-3aH-azuleno[8,7-b]furan-3,5'-4H-1,2-oxazole]-2,9-dione
PubChem CID53375896
Molecular FormulaC23H25NO6
Molecular Weight411.45 g/mol
Exact Mass411.17
IUPAC Name(3aR,6S,6aS,9aS,9bR)-6a-hydroxy-3'-(4-methoxyphenyl)-6,9a-dimethylspiro[4,5,6,9b-tetrahydro-3aH-azuleno[8,7-b]furan-3,5'-4H-1,2-oxazole]-2,9-dione
SMILESCOc1ccc(C2=NOC3(C2)C(=O)O[C@@H]2[C@H]3CC[C@H](C)[C@]3(O)C=CC(=O)[C@@]23C)cc1
InChIInChI=1S/C23H25NO6/c1-13-4-9-16-19(21(2)18(25)10-11-23(13,21)27)29-20(26)22(16)12-17(24-30-22)14-5-7-15(28-3)8-6-14/h5-8,10-11,13,16,19,27H,4,9,12H2,1-3H3/t13-,16+,19+,21-,22?,23+/m0/s1
InChIKeyHGDFINKILRNTAQ-RWLFSVEVSA-N
XLogP2.41
TPSA94.42 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.45
LogP ≤ 52.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze (3aR,6S,6aS,9aS,9bR)-6a-hydroxy-3'-(4-methoxyphenyl)-6,9a-dimethylspiro[4,5,6,9b-tetrahydro-3aH-azuleno[8,7-b]furan-3,5'-4H-1,2-oxazole]-2,9-dione with MolForge

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Related Compounds

(3aR,6S,6aS,9aS,9bR)-6a-hydroxy-6,9a-dimethyl-3'-(4-methylphenyl)spiro[4,5,6,9b-tetrahydro-3aH-azuleno[8,7-b]furan-3,5'-4H-1,2-oxazole]-2,9-dione
CID 53376243
(3aR,6S,6aS,9aS,9bR)-3'-[4-(dimethylamino)phenyl]-6a-hydroxy-6,9a-dimethylspiro[4,5,6,9b-tetrahydro-3aH-azuleno[8,7-b]furan-3,5'-4H-1,2-oxazole]-2,9-dione
CID 53376018
(3S,3aR,6S,6aS,9aS,9bR)-6a-hydroxy-6,9a-dimethyl-3'-(2-nitrophenyl)spiro[4,5,6,9b-tetrahydro-3aH-azuleno[8,7-b]furan-3,5'-4H-1,2-oxazole]-2,9-dione
CID 56680558
(3'aR,5S,6'S,6'aS,9'aS,9'bR)-6'a-hydroxy-6',9'a-dimethyl-2,3-diphenylspiro[1,2-oxazolidine-5,3'-4,5,6,9b-tetrahydro-3aH-azuleno[8,7-b]furan]-2',9'-dione
CID 56676947
(3S,3'aR,6'S,6'aS,9'aS,9'bR)-6'a-hydroxy-6',9'a-dimethyl-3-(2,3,4,5,6-pentafluorophenyl)-2-phenylspiro[1,2-oxazolidine-5,3'-4,5,6,9b-tetrahydro-3aH-azuleno[8,7-b]furan]-2',9'-dione
CID 53377219
(3R,3'aR,6'S,6'aS,9'aS,9'bR)-6'a-hydroxy-6',9'a-dimethyl-3-(2-methylphenyl)-2-phenylspiro[1,2-oxazolidine-5,3'-4,5,6,9b-tetrahydro-3aH-azuleno[8,7-b]furan]-2',9'-dione
CID 53376541
(3S,3'aR,6'S,6'aS,9'aS,9'bR)-3-(2-chlorophenyl)-6'a-hydroxy-6',9'a-dimethyl-2-phenylspiro[1,2-oxazolidine-5,3'-4,5,6,9b-tetrahydro-3aH-azuleno[8,7-b]furan]-2',9'-dione
CID 53377120
(3aS,6S,6aS,9aS,9bR)-6a-hydroxy-6,9a-dimethyl-1'-(2-methylphenyl)spiro[4,5,6,9b-tetrahydro-3aH-azuleno[8,7-b]furan-3,2'-aziridine]-2,9-dione
CID 53376437
[3-(4-methoxyphenyl)-5-methyl-4H-1,2-oxazol-5-yl]-(4-methylpiperidin-1-yl)methanone
CID 91946028
[(5S)-3-(4-methoxyphenyl)-5-methyl-4H-1,2-oxazol-5-yl]-(4-methylpiperidin-1-yl)methanone
CID 97465571
[(5S)-3-(4-methoxyphenyl)-5-methyl-4H-1,2-oxazol-5-yl]-[(3R)-3-methylpiperidin-1-yl]methanone
CID 97465565
[(2S,6R)-2,6-dimethylmorpholin-4-yl]-[(5R)-3-(4-methoxyphenyl)-5-methyl-4H-1,2-oxazol-5-yl]methanone
CID 98882327

Frequently Asked Questions

What is the IUPAC name of (3aR,6S,6aS,9aS,9bR)-6a-hydroxy-3'-(4-methoxyphenyl)-6,9a-dimethylspiro[4,5,6,9b-tetrahydro-3aH-azuleno[8,7-b]furan-3,5'-4H-1,2-oxazole]-2,9-dione?
The IUPAC name of (3aR,6S,6aS,9aS,9bR)-6a-hydroxy-3'-(4-methoxyphenyl)-6,9a-dimethylspiro[4,5,6,9b-tetrahydro-3aH-azuleno[8,7-b]furan-3,5'-4H-1,2-oxazole]-2,9-dione (CID 53375896) is (3aR,6S,6aS,9aS,9bR)-6a-hydroxy-3'-(4-methoxyphenyl)-6,9a-dimethylspiro[4,5,6,9b-tetrahydro-3aH-azuleno[8,7-b]furan-3,5'-4H-1,2-oxazole]-2,9-dione.
What is the SMILES notation for (3aR,6S,6aS,9aS,9bR)-6a-hydroxy-3'-(4-methoxyphenyl)-6,9a-dimethylspiro[4,5,6,9b-tetrahydro-3aH-azuleno[8,7-b]furan-3,5'-4H-1,2-oxazole]-2,9-dione?
The canonical SMILES for (3aR,6S,6aS,9aS,9bR)-6a-hydroxy-3'-(4-methoxyphenyl)-6,9a-dimethylspiro[4,5,6,9b-tetrahydro-3aH-azuleno[8,7-b]furan-3,5'-4H-1,2-oxazole]-2,9-dione is COc1ccc(C2=NOC3(C2)C(=O)O[C@@H]2[C@H]3CC[C@H](C)[C@]3(O)C=CC(=O)[C@@]23C)cc1.
What is the InChIKey of (3aR,6S,6aS,9aS,9bR)-6a-hydroxy-3'-(4-methoxyphenyl)-6,9a-dimethylspiro[4,5,6,9b-tetrahydro-3aH-azuleno[8,7-b]furan-3,5'-4H-1,2-oxazole]-2,9-dione?
The InChIKey is HGDFINKILRNTAQ-RWLFSVEVSA-N. The full InChI is InChI=1S/C23H25NO6/c1-13-4-9-16-19(21(2)18(25)10-11-23(13,21)27)29-20(26)22(16)12-17(24-30-22)14-5-7-15(28-3)8-6-14/h5-8,10-11,13,16,19,27H,4,9,12H2,1-3H3/t13-,16+,19+,21-,22?,23+/m0/s1.
What are the key properties of (3aR,6S,6aS,9aS,9bR)-6a-hydroxy-3'-(4-methoxyphenyl)-6,9a-dimethylspiro[4,5,6,9b-tetrahydro-3aH-azuleno[8,7-b]furan-3,5'-4H-1,2-oxazole]-2,9-dione?
(3aR,6S,6aS,9aS,9bR)-6a-hydroxy-3'-(4-methoxyphenyl)-6,9a-dimethylspiro[4,5,6,9b-tetrahydro-3aH-azuleno[8,7-b]furan-3,5'-4H-1,2-oxazole]-2,9-dione has a molecular weight of 411.45 g/mol, XLogP of 2.41, 2 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,6S,6aS,9aS,9bR)-6a-hydroxy-3'-(4-methoxyphenyl)-6,9a-dimethylspiro[4,5,6,9b-tetrahydro-3aH-azuleno[8,7-b]furan-3,5'-4H-1,2-oxazole]-2,9-dione is sourced from PubChem (CID 53375896), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).