(3S,3'aR,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 53377120

IUPAC(3S,3'aR,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)C23C[C@@H](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-QQPQQKBPSA-N
MW493.99 g/mol
LogP4.81
Rot. Bonds2

About (3S,3'aR,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

(3S,3'aR,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 53377120) has the molecular formula C28H28ClNO5 and a molecular weight of 493.99 g/mol. Its IUPAC name is (3S,3'aR,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(3S,3'aR,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 CID53377120
Molecular FormulaC28H28ClNO5
Molecular Weight493.99 g/mol
Exact Mass493.17
IUPAC Name(3S,3'aR,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)C23C[C@@H](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-QQPQQKBPSA-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 (3S,3'aR,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 (3S,3'aR,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 (3S,3'aR,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 53377120) is (3S,3'aR,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 (3S,3'aR,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 (3S,3'aR,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)C23C[C@@H](c2ccccc2Cl)N(c2ccccc2)O3)[C@]2(C)C(=O)C=C[C@@]12O.
What is the InChIKey of (3S,3'aR,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-QQPQQKBPSA-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 (3S,3'aR,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?
(3S,3'aR,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 (3S,3'aR,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 53377120), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).