(3'aR,5S,6'S,6'aS,9'aS,9'bR)-3-(2,6-dichlorophenyl)-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

C28H27Cl2NO5 — CID 56663256

IUPAC(3'aR,5S,6'S,6'aS,9'aS,9'bR)-3-(2,6-dichlorophenyl)-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(c2c(Cl)cccc2Cl)N(c2ccccc2)O3)[C@]2(C)C(=O)C=C[C@@]12O
InChIInChI=1S/C28H27Cl2NO5/c1-16-11-12-18-24(26(2)22(32)13-14-28(16,26)34)35-25(33)27(18)15-21(23-19(29)9-6-10-20(23)30)31(36-27)17-7-4-3-5-8-17/h3-10,13-14,16,18,21,24,34H,11-12,15H2,1-2H3/t16-,18+,21?,24+,26-,27-,28+/m0/s1
InChIKeyNLDQONYTRWMXQZ-VZCJXGBPSA-N
MW528.43 g/mol
LogP5.46
Rot. Bonds2

About (3'aR,5S,6'S,6'aS,9'aS,9'bR)-3-(2,6-dichlorophenyl)-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-(2,6-dichlorophenyl)-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 56663256) has the molecular formula C28H27Cl2NO5 and a molecular weight of 528.43 g/mol. Its IUPAC name is (3'aR,5S,6'S,6'aS,9'aS,9'bR)-3-(2,6-dichlorophenyl)-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-(2,6-dichlorophenyl)-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 CID56663256
Molecular FormulaC28H27Cl2NO5
Molecular Weight528.43 g/mol
Exact Mass527.13
IUPAC Name(3'aR,5S,6'S,6'aS,9'aS,9'bR)-3-(2,6-dichlorophenyl)-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(c2c(Cl)cccc2Cl)N(c2ccccc2)O3)[C@]2(C)C(=O)C=C[C@@]12O
InChIInChI=1S/C28H27Cl2NO5/c1-16-11-12-18-24(26(2)22(32)13-14-28(16,26)34)35-25(33)27(18)15-21(23-19(29)9-6-10-20(23)30)31(36-27)17-7-4-3-5-8-17/h3-10,13-14,16,18,21,24,34H,11-12,15H2,1-2H3/t16-,18+,21?,24+,26-,27-,28+/m0/s1
InChIKeyNLDQONYTRWMXQZ-VZCJXGBPSA-N
XLogP5.46
TPSA76.07 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500528.43
LogP ≤ 55.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze (3'aR,5S,6'S,6'aS,9'aS,9'bR)-3-(2,6-dichlorophenyl)-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-(2,6-dichlorophenyl)-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-(2,6-dichlorophenyl)-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 56663256) is (3'aR,5S,6'S,6'aS,9'aS,9'bR)-3-(2,6-dichlorophenyl)-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-(2,6-dichlorophenyl)-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-(2,6-dichlorophenyl)-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(c2c(Cl)cccc2Cl)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-(2,6-dichlorophenyl)-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 NLDQONYTRWMXQZ-VZCJXGBPSA-N. The full InChI is InChI=1S/C28H27Cl2NO5/c1-16-11-12-18-24(26(2)22(32)13-14-28(16,26)34)35-25(33)27(18)15-21(23-19(29)9-6-10-20(23)30)31(36-27)17-7-4-3-5-8-17/h3-10,13-14,16,18,21,24,34H,11-12,15H2,1-2H3/t16-,18+,21?,24+,26-,27-,28+/m0/s1.
What are the key properties of (3'aR,5S,6'S,6'aS,9'aS,9'bR)-3-(2,6-dichlorophenyl)-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-(2,6-dichlorophenyl)-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 528.43 g/mol, XLogP of 5.46, 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-(2,6-dichlorophenyl)-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 56663256), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).