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

C22H22N2O7 — CID 123424569

IUPAC(3'aR,6'S,6'aS,9'aS,9'bR)-6'a-hydroxy-6',9'a-dimethyl-3-(3-nitrophenyl)spiro[2H-1,2-oxazole-5,3'-4,5,6,9b-tetrahydro-3aH-azuleno[8,7-b]furan]-2',9'-dione
SMILESC[C@H]1CC[C@@H]2[C@@H](OC(=O)C23C=C(c2cccc([N+](=O)[O-])c2)NO3)[C@]2(C)C(=O)C=C[C@@]12O
InChIInChI=1S/C22H22N2O7/c1-12-6-7-15-18(20(2)17(25)8-9-22(12,20)27)30-19(26)21(15)11-16(23-31-21)13-4-3-5-14(10-13)24(28)29/h3-5,8-12,15,18,23,27H,6-7H2,1-2H3/t12-,15+,18+,20-,21?,22+/m0/s1
InChIKeyBXOQMACNMMVODJ-ZWEBVKRWSA-N
MW426.43 g/mol
LogP2.06
Rot. Bonds2

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

(3'aR,6'S,6'aS,9'aS,9'bR)-6'a-hydroxy-6',9'a-dimethyl-3-(3-nitrophenyl)spiro[2H-1,2-oxazole-5,3'-4,5,6,9b-tetrahydro-3aH-azuleno[8,7-b]furan]-2',9'-dione (PubChem CID 123424569) has the molecular formula C22H22N2O7 and a molecular weight of 426.43 g/mol. Its IUPAC name is (3'aR,6'S,6'aS,9'aS,9'bR)-6'a-hydroxy-6',9'a-dimethyl-3-(3-nitrophenyl)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(3'aR,6'S,6'aS,9'aS,9'bR)-6'a-hydroxy-6',9'a-dimethyl-3-(3-nitrophenyl)spiro[2H-1,2-oxazole-5,3'-4,5,6,9b-tetrahydro-3aH-azuleno[8,7-b]furan]-2',9'-dione
PubChem CID123424569
Molecular FormulaC22H22N2O7
Molecular Weight426.43 g/mol
Exact Mass426.14
IUPAC Name(3'aR,6'S,6'aS,9'aS,9'bR)-6'a-hydroxy-6',9'a-dimethyl-3-(3-nitrophenyl)spiro[2H-1,2-oxazole-5,3'-4,5,6,9b-tetrahydro-3aH-azuleno[8,7-b]furan]-2',9'-dione
SMILESC[C@H]1CC[C@@H]2[C@@H](OC(=O)C23C=C(c2cccc([N+](=O)[O-])c2)NO3)[C@]2(C)C(=O)C=C[C@@]12O
InChIInChI=1S/C22H22N2O7/c1-12-6-7-15-18(20(2)17(25)8-9-22(12,20)27)30-19(26)21(15)11-16(23-31-21)13-4-3-5-14(10-13)24(28)29/h3-5,8-12,15,18,23,27H,6-7H2,1-2H3/t12-,15+,18+,20-,21?,22+/m0/s1
InChIKeyBXOQMACNMMVODJ-ZWEBVKRWSA-N
XLogP2.06
TPSA128.00 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds2
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.43
LogP ≤ 52.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze (3'aR,6'S,6'aS,9'aS,9'bR)-6'a-hydroxy-6',9'a-dimethyl-3-(3-nitrophenyl)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 (3'aR,6'S,6'aS,9'aS,9'bR)-6'a-hydroxy-6',9'a-dimethyl-3-(3-nitrophenyl)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 (3'aR,6'S,6'aS,9'aS,9'bR)-6'a-hydroxy-6',9'a-dimethyl-3-(3-nitrophenyl)spiro[2H-1,2-oxazole-5,3'-4,5,6,9b-tetrahydro-3aH-azuleno[8,7-b]furan]-2',9'-dione (CID 123424569) is (3'aR,6'S,6'aS,9'aS,9'bR)-6'a-hydroxy-6',9'a-dimethyl-3-(3-nitrophenyl)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 (3'aR,6'S,6'aS,9'aS,9'bR)-6'a-hydroxy-6',9'a-dimethyl-3-(3-nitrophenyl)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 (3'aR,6'S,6'aS,9'aS,9'bR)-6'a-hydroxy-6',9'a-dimethyl-3-(3-nitrophenyl)spiro[2H-1,2-oxazole-5,3'-4,5,6,9b-tetrahydro-3aH-azuleno[8,7-b]furan]-2',9'-dione is C[C@H]1CC[C@@H]2[C@@H](OC(=O)C23C=C(c2cccc([N+](=O)[O-])c2)NO3)[C@]2(C)C(=O)C=C[C@@]12O.
What is the InChIKey of (3'aR,6'S,6'aS,9'aS,9'bR)-6'a-hydroxy-6',9'a-dimethyl-3-(3-nitrophenyl)spiro[2H-1,2-oxazole-5,3'-4,5,6,9b-tetrahydro-3aH-azuleno[8,7-b]furan]-2',9'-dione?
The InChIKey is BXOQMACNMMVODJ-ZWEBVKRWSA-N. The full InChI is InChI=1S/C22H22N2O7/c1-12-6-7-15-18(20(2)17(25)8-9-22(12,20)27)30-19(26)21(15)11-16(23-31-21)13-4-3-5-14(10-13)24(28)29/h3-5,8-12,15,18,23,27H,6-7H2,1-2H3/t12-,15+,18+,20-,21?,22+/m0/s1.
What are the key properties of (3'aR,6'S,6'aS,9'aS,9'bR)-6'a-hydroxy-6',9'a-dimethyl-3-(3-nitrophenyl)spiro[2H-1,2-oxazole-5,3'-4,5,6,9b-tetrahydro-3aH-azuleno[8,7-b]furan]-2',9'-dione?
(3'aR,6'S,6'aS,9'aS,9'bR)-6'a-hydroxy-6',9'a-dimethyl-3-(3-nitrophenyl)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 426.43 g/mol, XLogP of 2.06, 2 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (3'aR,6'S,6'aS,9'aS,9'bR)-6'a-hydroxy-6',9'a-dimethyl-3-(3-nitrophenyl)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 123424569), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).