(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

C23H25NO5 — CID 53376243

IUPAC(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
SMILESCc1ccc(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/C23H25NO5/c1-13-4-7-15(8-5-13)17-12-22(29-24-17)16-9-6-14(2)23(27)11-10-18(25)21(23,3)19(16)28-20(22)26/h4-5,7-8,10-11,14,16,19,27H,6,9,12H2,1-3H3/t14-,16+,19+,21-,22?,23+/m0/s1
InChIKeyDNKQMGOGLPLQOF-KOAQZSKVSA-N
MW395.46 g/mol
LogP2.71
Rot. Bonds1

About (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

(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 (PubChem CID 53376243) has the molecular formula C23H25NO5 and a molecular weight of 395.46 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID53376243
Molecular FormulaC23H25NO5
Molecular Weight395.46 g/mol
Exact Mass395.17
IUPAC Name(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
SMILESCc1ccc(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/C23H25NO5/c1-13-4-7-15(8-5-13)17-12-22(29-24-17)16-9-6-14(2)23(27)11-10-18(25)21(23,3)19(16)28-20(22)26/h4-5,7-8,10-11,14,16,19,27H,6,9,12H2,1-3H3/t14-,16+,19+,21-,22?,23+/m0/s1
InChIKeyDNKQMGOGLPLQOF-KOAQZSKVSA-N
XLogP2.71
TPSA85.19 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.46
LogP ≤ 52.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze (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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is Cc1ccc(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-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?
The InChIKey is DNKQMGOGLPLQOF-KOAQZSKVSA-N. The full InChI is InChI=1S/C23H25NO5/c1-13-4-7-15(8-5-13)17-12-22(29-24-17)16-9-6-14(2)23(27)11-10-18(25)21(23,3)19(16)28-20(22)26/h4-5,7-8,10-11,14,16,19,27H,6,9,12H2,1-3H3/t14-,16+,19+,21-,22?,23+/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 395.46 g/mol, XLogP of 2.71, 1 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 53376243), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).