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

C28H28N2O7 — CID 56680100

IUPAC(3'aR,5S,6'S,6'aS,9'aS,9'bR)-6'a-hydroxy-6',9'a-dimethyl-3-(4-nitrophenyl)-2-phenylspiro[1,2-oxazolidine-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)[C@]23CC(c2ccc([N+](=O)[O-])cc2)N(c2ccccc2)O3)[C@]2(C)C(=O)C=C[C@@]12O
InChIInChI=1S/C28H28N2O7/c1-17-8-13-21-24(26(2)23(31)14-15-28(17,26)33)36-25(32)27(21)16-22(18-9-11-20(12-10-18)30(34)35)29(37-27)19-6-4-3-5-7-19/h3-7,9-12,14-15,17,21-22,24,33H,8,13,16H2,1-2H3/t17-,21+,22?,24+,26-,27-,28+/m0/s1
InChIKeyNYUWCOPDZYRVRV-RQKROBIKSA-N
MW504.54 g/mol
LogP4.06
Rot. Bonds3

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

(3'aR,5S,6'S,6'aS,9'aS,9'bR)-6'a-hydroxy-6',9'a-dimethyl-3-(4-nitrophenyl)-2-phenylspiro[1,2-oxazolidine-5,3'-4,5,6,9b-tetrahydro-3aH-azuleno[8,7-b]furan]-2',9'-dione (PubChem CID 56680100) has the molecular formula C28H28N2O7 and a molecular weight of 504.54 g/mol. Its IUPAC name is (3'aR,5S,6'S,6'aS,9'aS,9'bR)-6'a-hydroxy-6',9'a-dimethyl-3-(4-nitrophenyl)-2-phenylspiro[1,2-oxazolidine-5,3'-4,5,6,9b-tetrahydro-3aH-azuleno[8,7-b]furan]-2',9'-dione.

Molecular Properties

Compound Name(3'aR,5S,6'S,6'aS,9'aS,9'bR)-6'a-hydroxy-6',9'a-dimethyl-3-(4-nitrophenyl)-2-phenylspiro[1,2-oxazolidine-5,3'-4,5,6,9b-tetrahydro-3aH-azuleno[8,7-b]furan]-2',9'-dione
PubChem CID56680100
Molecular FormulaC28H28N2O7
Molecular Weight504.54 g/mol
Exact Mass504.19
IUPAC Name(3'aR,5S,6'S,6'aS,9'aS,9'bR)-6'a-hydroxy-6',9'a-dimethyl-3-(4-nitrophenyl)-2-phenylspiro[1,2-oxazolidine-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)[C@]23CC(c2ccc([N+](=O)[O-])cc2)N(c2ccccc2)O3)[C@]2(C)C(=O)C=C[C@@]12O
InChIInChI=1S/C28H28N2O7/c1-17-8-13-21-24(26(2)23(31)14-15-28(17,26)33)36-25(32)27(21)16-22(18-9-11-20(12-10-18)30(34)35)29(37-27)19-6-4-3-5-7-19/h3-7,9-12,14-15,17,21-22,24,33H,8,13,16H2,1-2H3/t17-,21+,22?,24+,26-,27-,28+/m0/s1
InChIKeyNYUWCOPDZYRVRV-RQKROBIKSA-N
XLogP4.06
TPSA119.21 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500504.54
LogP ≤ 54.06
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 (3'aR,5S,6'S,6'aS,9'aS,9'bR)-6'a-hydroxy-6',9'a-dimethyl-3-(4-nitrophenyl)-2-phenylspiro[1,2-oxazolidine-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,5S,6'S,6'aS,9'aS,9'bR)-6'a-hydroxy-6',9'a-dimethyl-3-(4-nitrophenyl)-2-phenylspiro[1,2-oxazolidine-5,3'-4,5,6,9b-tetrahydro-3aH-azuleno[8,7-b]furan]-2',9'-dione?
The IUPAC name of (3'aR,5S,6'S,6'aS,9'aS,9'bR)-6'a-hydroxy-6',9'a-dimethyl-3-(4-nitrophenyl)-2-phenylspiro[1,2-oxazolidine-5,3'-4,5,6,9b-tetrahydro-3aH-azuleno[8,7-b]furan]-2',9'-dione (CID 56680100) is (3'aR,5S,6'S,6'aS,9'aS,9'bR)-6'a-hydroxy-6',9'a-dimethyl-3-(4-nitrophenyl)-2-phenylspiro[1,2-oxazolidine-5,3'-4,5,6,9b-tetrahydro-3aH-azuleno[8,7-b]furan]-2',9'-dione.
What is the SMILES notation for (3'aR,5S,6'S,6'aS,9'aS,9'bR)-6'a-hydroxy-6',9'a-dimethyl-3-(4-nitrophenyl)-2-phenylspiro[1,2-oxazolidine-5,3'-4,5,6,9b-tetrahydro-3aH-azuleno[8,7-b]furan]-2',9'-dione?
The canonical SMILES for (3'aR,5S,6'S,6'aS,9'aS,9'bR)-6'a-hydroxy-6',9'a-dimethyl-3-(4-nitrophenyl)-2-phenylspiro[1,2-oxazolidine-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)[C@]23CC(c2ccc([N+](=O)[O-])cc2)N(c2ccccc2)O3)[C@]2(C)C(=O)C=C[C@@]12O.
What is the InChIKey of (3'aR,5S,6'S,6'aS,9'aS,9'bR)-6'a-hydroxy-6',9'a-dimethyl-3-(4-nitrophenyl)-2-phenylspiro[1,2-oxazolidine-5,3'-4,5,6,9b-tetrahydro-3aH-azuleno[8,7-b]furan]-2',9'-dione?
The InChIKey is NYUWCOPDZYRVRV-RQKROBIKSA-N. The full InChI is InChI=1S/C28H28N2O7/c1-17-8-13-21-24(26(2)23(31)14-15-28(17,26)33)36-25(32)27(21)16-22(18-9-11-20(12-10-18)30(34)35)29(37-27)19-6-4-3-5-7-19/h3-7,9-12,14-15,17,21-22,24,33H,8,13,16H2,1-2H3/t17-,21+,22?,24+,26-,27-,28+/m0/s1.
What are the key properties of (3'aR,5S,6'S,6'aS,9'aS,9'bR)-6'a-hydroxy-6',9'a-dimethyl-3-(4-nitrophenyl)-2-phenylspiro[1,2-oxazolidine-5,3'-4,5,6,9b-tetrahydro-3aH-azuleno[8,7-b]furan]-2',9'-dione?
(3'aR,5S,6'S,6'aS,9'aS,9'bR)-6'a-hydroxy-6',9'a-dimethyl-3-(4-nitrophenyl)-2-phenylspiro[1,2-oxazolidine-5,3'-4,5,6,9b-tetrahydro-3aH-azuleno[8,7-b]furan]-2',9'-dione has a molecular weight of 504.54 g/mol, XLogP of 4.06, 3 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (3'aR,5S,6'S,6'aS,9'aS,9'bR)-6'a-hydroxy-6',9'a-dimethyl-3-(4-nitrophenyl)-2-phenylspiro[1,2-oxazolidine-5,3'-4,5,6,9b-tetrahydro-3aH-azuleno[8,7-b]furan]-2',9'-dione is sourced from PubChem (CID 56680100), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).