(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

C22H22N2O7 — CID 56680558

IUPAC(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
SMILESC[C@H]1CC[C@@H]2[C@@H](OC(=O)[C@]23CC(c2ccccc2[N+](=O)[O-])=NO3)[C@]2(C)C(=O)C=C[C@@]12O
InChIInChI=1S/C22H22N2O7/c1-12-7-8-14-18(20(2)17(25)9-10-22(12,20)27)30-19(26)21(14)11-15(23-31-21)13-5-3-4-6-16(13)24(28)29/h3-6,9-10,12,14,18,27H,7-8,11H2,1-2H3/t12-,14+,18+,20-,21-,22+/m0/s1
InChIKeyXWWCQQMTMBPUPA-GMHQKQAGSA-N
MW426.43 g/mol
LogP2.31
Rot. Bonds2

About (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

(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 (PubChem CID 56680558) has the molecular formula C22H22N2O7 and a molecular weight of 426.43 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID56680558
Molecular FormulaC22H22N2O7
Molecular Weight426.43 g/mol
Exact Mass426.14
IUPAC Name(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
SMILESC[C@H]1CC[C@@H]2[C@@H](OC(=O)[C@]23CC(c2ccccc2[N+](=O)[O-])=NO3)[C@]2(C)C(=O)C=C[C@@]12O
InChIInChI=1S/C22H22N2O7/c1-12-7-8-14-18(20(2)17(25)9-10-22(12,20)27)30-19(26)21(14)11-15(23-31-21)13-5-3-4-6-16(13)24(28)29/h3-6,9-10,12,14,18,27H,7-8,11H2,1-2H3/t12-,14+,18+,20-,21-,22+/m0/s1
InChIKeyXWWCQQMTMBPUPA-GMHQKQAGSA-N
XLogP2.31
TPSA128.33 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds2
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.43
LogP ≤ 52.31
H-Bond Donors ≤ 51
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 (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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is C[C@H]1CC[C@@H]2[C@@H](OC(=O)[C@]23CC(c2ccccc2[N+](=O)[O-])=NO3)[C@]2(C)C(=O)C=C[C@@]12O.
What is the InChIKey of (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?
The InChIKey is XWWCQQMTMBPUPA-GMHQKQAGSA-N. The full InChI is InChI=1S/C22H22N2O7/c1-12-7-8-14-18(20(2)17(25)9-10-22(12,20)27)30-19(26)21(14)11-15(23-31-21)13-5-3-4-6-16(13)24(28)29/h3-6,9-10,12,14,18,27H,7-8,11H2,1-2H3/t12-,14+,18+,20-,21-,22+/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 426.43 g/mol, XLogP of 2.31, 2 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 56680558), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).