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

C23H25NO5 — CID 123962455

IUPAC(6'S,6'aS,9'aS)-6'a-hydroxy-6',9'a-dimethyl-3-(3-methylphenyl)spiro[2H-1,2-oxazole-5,3'-4,5,6,9b-tetrahydro-3aH-azuleno[8,7-b]furan]-2',9'-dione
SMILESCc1cccc(C2=CC3(ON2)C(=O)OC2C3CC[C@H](C)[C@]3(O)C=CC(=O)[C@@]23C)c1
InChIInChI=1S/C23H25NO5/c1-13-5-4-6-15(11-13)17-12-22(29-24-17)16-8-7-14(2)23(27)10-9-18(25)21(23,3)19(16)28-20(22)26/h4-6,9-12,14,16,19,24,27H,7-8H2,1-3H3/t14-,16?,19?,21-,22?,23+/m0/s1
InChIKeyRWNUCCADRNAEAN-YVHWSJASSA-N
MW395.46 g/mol
LogP2.46
Rot. Bonds1

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

(6'S,6'aS,9'aS)-6'a-hydroxy-6',9'a-dimethyl-3-(3-methylphenyl)spiro[2H-1,2-oxazole-5,3'-4,5,6,9b-tetrahydro-3aH-azuleno[8,7-b]furan]-2',9'-dione (PubChem CID 123962455) has the molecular formula C23H25NO5 and a molecular weight of 395.46 g/mol. Its IUPAC name is (6'S,6'aS,9'aS)-6'a-hydroxy-6',9'a-dimethyl-3-(3-methylphenyl)spiro[2H-1,2-oxazole-5,3'-4,5,6,9b-tetrahydro-3aH-azuleno[8,7-b]furan]-2',9'-dione.

Molecular Properties

Compound Name(6'S,6'aS,9'aS)-6'a-hydroxy-6',9'a-dimethyl-3-(3-methylphenyl)spiro[2H-1,2-oxazole-5,3'-4,5,6,9b-tetrahydro-3aH-azuleno[8,7-b]furan]-2',9'-dione
PubChem CID123962455
Molecular FormulaC23H25NO5
Molecular Weight395.46 g/mol
Exact Mass395.17
IUPAC Name(6'S,6'aS,9'aS)-6'a-hydroxy-6',9'a-dimethyl-3-(3-methylphenyl)spiro[2H-1,2-oxazole-5,3'-4,5,6,9b-tetrahydro-3aH-azuleno[8,7-b]furan]-2',9'-dione
SMILESCc1cccc(C2=CC3(ON2)C(=O)OC2C3CC[C@H](C)[C@]3(O)C=CC(=O)[C@@]23C)c1
InChIInChI=1S/C23H25NO5/c1-13-5-4-6-15(11-13)17-12-22(29-24-17)16-8-7-14(2)23(27)10-9-18(25)21(23,3)19(16)28-20(22)26/h4-6,9-12,14,16,19,24,27H,7-8H2,1-3H3/t14-,16?,19?,21-,22?,23+/m0/s1
InChIKeyRWNUCCADRNAEAN-YVHWSJASSA-N
XLogP2.46
TPSA84.86 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.46
LogP ≤ 52.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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

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Frequently Asked Questions

What is the IUPAC name of (6'S,6'aS,9'aS)-6'a-hydroxy-6',9'a-dimethyl-3-(3-methylphenyl)spiro[2H-1,2-oxazole-5,3'-4,5,6,9b-tetrahydro-3aH-azuleno[8,7-b]furan]-2',9'-dione?
The IUPAC name of (6'S,6'aS,9'aS)-6'a-hydroxy-6',9'a-dimethyl-3-(3-methylphenyl)spiro[2H-1,2-oxazole-5,3'-4,5,6,9b-tetrahydro-3aH-azuleno[8,7-b]furan]-2',9'-dione (CID 123962455) is (6'S,6'aS,9'aS)-6'a-hydroxy-6',9'a-dimethyl-3-(3-methylphenyl)spiro[2H-1,2-oxazole-5,3'-4,5,6,9b-tetrahydro-3aH-azuleno[8,7-b]furan]-2',9'-dione.
What is the SMILES notation for (6'S,6'aS,9'aS)-6'a-hydroxy-6',9'a-dimethyl-3-(3-methylphenyl)spiro[2H-1,2-oxazole-5,3'-4,5,6,9b-tetrahydro-3aH-azuleno[8,7-b]furan]-2',9'-dione?
The canonical SMILES for (6'S,6'aS,9'aS)-6'a-hydroxy-6',9'a-dimethyl-3-(3-methylphenyl)spiro[2H-1,2-oxazole-5,3'-4,5,6,9b-tetrahydro-3aH-azuleno[8,7-b]furan]-2',9'-dione is Cc1cccc(C2=CC3(ON2)C(=O)OC2C3CC[C@H](C)[C@]3(O)C=CC(=O)[C@@]23C)c1.
What is the InChIKey of (6'S,6'aS,9'aS)-6'a-hydroxy-6',9'a-dimethyl-3-(3-methylphenyl)spiro[2H-1,2-oxazole-5,3'-4,5,6,9b-tetrahydro-3aH-azuleno[8,7-b]furan]-2',9'-dione?
The InChIKey is RWNUCCADRNAEAN-YVHWSJASSA-N. The full InChI is InChI=1S/C23H25NO5/c1-13-5-4-6-15(11-13)17-12-22(29-24-17)16-8-7-14(2)23(27)10-9-18(25)21(23,3)19(16)28-20(22)26/h4-6,9-12,14,16,19,24,27H,7-8H2,1-3H3/t14-,16?,19?,21-,22?,23+/m0/s1.
What are the key properties of (6'S,6'aS,9'aS)-6'a-hydroxy-6',9'a-dimethyl-3-(3-methylphenyl)spiro[2H-1,2-oxazole-5,3'-4,5,6,9b-tetrahydro-3aH-azuleno[8,7-b]furan]-2',9'-dione?
(6'S,6'aS,9'aS)-6'a-hydroxy-6',9'a-dimethyl-3-(3-methylphenyl)spiro[2H-1,2-oxazole-5,3'-4,5,6,9b-tetrahydro-3aH-azuleno[8,7-b]furan]-2',9'-dione has a molecular weight of 395.46 g/mol, XLogP of 2.46, 1 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (6'S,6'aS,9'aS)-6'a-hydroxy-6',9'a-dimethyl-3-(3-methylphenyl)spiro[2H-1,2-oxazole-5,3'-4,5,6,9b-tetrahydro-3aH-azuleno[8,7-b]furan]-2',9'-dione is sourced from PubChem (CID 123962455), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).