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

C28H28ClNO5 — CID 56659787

IUPAC(3'aR,5S,6'S,6'aS,9'aS,9'bR)-3-(2-chlorophenyl)-6'a-hydroxy-6',9'a-dimethyl-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(c2ccccc2Cl)N(c2ccccc2)O3)[C@]2(C)C(=O)C=C[C@@]12O
InChIInChI=1S/C28H28ClNO5/c1-17-12-13-20-24(26(2)23(31)14-15-28(17,26)33)34-25(32)27(20)16-22(19-10-6-7-11-21(19)29)30(35-27)18-8-4-3-5-9-18/h3-11,14-15,17,20,22,24,33H,12-13,16H2,1-2H3/t17-,20+,22?,24+,26-,27-,28+/m0/s1
InChIKeyOEVFHTDVAVSPBQ-ZGZUDZRZSA-N
MW493.99 g/mol
LogP4.81
Rot. Bonds2

About (3'aR,5S,6'S,6'aS,9'aS,9'bR)-3-(2-chlorophenyl)-6'a-hydroxy-6',9'a-dimethyl-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)-3-(2-chlorophenyl)-6'a-hydroxy-6',9'a-dimethyl-2-phenylspiro[1,2-oxazolidine-5,3'-4,5,6,9b-tetrahydro-3aH-azuleno[8,7-b]furan]-2',9'-dione (PubChem CID 56659787) has the molecular formula C28H28ClNO5 and a molecular weight of 493.99 g/mol. Its IUPAC name is (3'aR,5S,6'S,6'aS,9'aS,9'bR)-3-(2-chlorophenyl)-6'a-hydroxy-6',9'a-dimethyl-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)-3-(2-chlorophenyl)-6'a-hydroxy-6',9'a-dimethyl-2-phenylspiro[1,2-oxazolidine-5,3'-4,5,6,9b-tetrahydro-3aH-azuleno[8,7-b]furan]-2',9'-dione
PubChem CID56659787
Molecular FormulaC28H28ClNO5
Molecular Weight493.99 g/mol
Exact Mass493.17
IUPAC Name(3'aR,5S,6'S,6'aS,9'aS,9'bR)-3-(2-chlorophenyl)-6'a-hydroxy-6',9'a-dimethyl-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(c2ccccc2Cl)N(c2ccccc2)O3)[C@]2(C)C(=O)C=C[C@@]12O
InChIInChI=1S/C28H28ClNO5/c1-17-12-13-20-24(26(2)23(31)14-15-28(17,26)33)34-25(32)27(20)16-22(19-10-6-7-11-21(19)29)30(35-27)18-8-4-3-5-9-18/h3-11,14-15,17,20,22,24,33H,12-13,16H2,1-2H3/t17-,20+,22?,24+,26-,27-,28+/m0/s1
InChIKeyOEVFHTDVAVSPBQ-ZGZUDZRZSA-N
XLogP4.81
TPSA76.07 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500493.99
LogP ≤ 54.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze (3'aR,5S,6'S,6'aS,9'aS,9'bR)-3-(2-chlorophenyl)-6'a-hydroxy-6',9'a-dimethyl-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)-3-(2-chlorophenyl)-6'a-hydroxy-6',9'a-dimethyl-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)-3-(2-chlorophenyl)-6'a-hydroxy-6',9'a-dimethyl-2-phenylspiro[1,2-oxazolidine-5,3'-4,5,6,9b-tetrahydro-3aH-azuleno[8,7-b]furan]-2',9'-dione (CID 56659787) is (3'aR,5S,6'S,6'aS,9'aS,9'bR)-3-(2-chlorophenyl)-6'a-hydroxy-6',9'a-dimethyl-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)-3-(2-chlorophenyl)-6'a-hydroxy-6',9'a-dimethyl-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)-3-(2-chlorophenyl)-6'a-hydroxy-6',9'a-dimethyl-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(c2ccccc2Cl)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)-3-(2-chlorophenyl)-6'a-hydroxy-6',9'a-dimethyl-2-phenylspiro[1,2-oxazolidine-5,3'-4,5,6,9b-tetrahydro-3aH-azuleno[8,7-b]furan]-2',9'-dione?
The InChIKey is OEVFHTDVAVSPBQ-ZGZUDZRZSA-N. The full InChI is InChI=1S/C28H28ClNO5/c1-17-12-13-20-24(26(2)23(31)14-15-28(17,26)33)34-25(32)27(20)16-22(19-10-6-7-11-21(19)29)30(35-27)18-8-4-3-5-9-18/h3-11,14-15,17,20,22,24,33H,12-13,16H2,1-2H3/t17-,20+,22?,24+,26-,27-,28+/m0/s1.
What are the key properties of (3'aR,5S,6'S,6'aS,9'aS,9'bR)-3-(2-chlorophenyl)-6'a-hydroxy-6',9'a-dimethyl-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)-3-(2-chlorophenyl)-6'a-hydroxy-6',9'a-dimethyl-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 493.99 g/mol, XLogP of 4.81, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3'aR,5S,6'S,6'aS,9'aS,9'bR)-3-(2-chlorophenyl)-6'a-hydroxy-6',9'a-dimethyl-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 56659787), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).