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

C28H29NO5 — CID 56676947

IUPAC(3'aR,5S,6'S,6'aS,9'aS,9'bR)-6'a-hydroxy-6',9'a-dimethyl-2,3-diphenylspiro[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(c2ccccc2)N(c2ccccc2)O3)[C@]2(C)C(=O)C=C[C@@]12O
InChIInChI=1S/C28H29NO5/c1-18-13-14-21-24(26(2)23(30)15-16-28(18,26)32)33-25(31)27(21)17-22(19-9-5-3-6-10-19)29(34-27)20-11-7-4-8-12-20/h3-12,15-16,18,21-22,24,32H,13-14,17H2,1-2H3/t18-,21+,22?,24+,26-,27-,28+/m0/s1
InChIKeyOROMNZFAWILHAE-QXBLIKGYSA-N
MW459.54 g/mol
LogP4.16
Rot. Bonds2

About (3'aR,5S,6'S,6'aS,9'aS,9'bR)-6'a-hydroxy-6',9'a-dimethyl-2,3-diphenylspiro[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-2,3-diphenylspiro[1,2-oxazolidine-5,3'-4,5,6,9b-tetrahydro-3aH-azuleno[8,7-b]furan]-2',9'-dione (PubChem CID 56676947) has the molecular formula C28H29NO5 and a molecular weight of 459.54 g/mol. Its IUPAC name is (3'aR,5S,6'S,6'aS,9'aS,9'bR)-6'a-hydroxy-6',9'a-dimethyl-2,3-diphenylspiro[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-2,3-diphenylspiro[1,2-oxazolidine-5,3'-4,5,6,9b-tetrahydro-3aH-azuleno[8,7-b]furan]-2',9'-dione
PubChem CID56676947
Molecular FormulaC28H29NO5
Molecular Weight459.54 g/mol
Exact Mass459.20
IUPAC Name(3'aR,5S,6'S,6'aS,9'aS,9'bR)-6'a-hydroxy-6',9'a-dimethyl-2,3-diphenylspiro[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(c2ccccc2)N(c2ccccc2)O3)[C@]2(C)C(=O)C=C[C@@]12O
InChIInChI=1S/C28H29NO5/c1-18-13-14-21-24(26(2)23(30)15-16-28(18,26)32)33-25(31)27(21)17-22(19-9-5-3-6-10-19)29(34-27)20-11-7-4-8-12-20/h3-12,15-16,18,21-22,24,32H,13-14,17H2,1-2H3/t18-,21+,22?,24+,26-,27-,28+/m0/s1
InChIKeyOROMNZFAWILHAE-QXBLIKGYSA-N
XLogP4.16
TPSA76.07 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.54
LogP ≤ 54.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze (3'aR,5S,6'S,6'aS,9'aS,9'bR)-6'a-hydroxy-6',9'a-dimethyl-2,3-diphenylspiro[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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Related Compounds

(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
(3'aR,5S,6'S,6'aS,9'aS,9'bR)-3-(2-fluorophenyl)-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 56659788
(3'aR,5S,6'S,6'aS,9'aS,9'bR)-6'a-hydroxy-6',9'a-dimethyl-3-(2-methylphenyl)-2-phenylspiro[1,2-oxazolidine-5,3'-4,5,6,9b-tetrahydro-3aH-azuleno[8,7-b]furan]-2',9'-dione
CID 56659793
(3'aR,5S,6'S,6'aS,9'aS,9'bR)-3-(4-fluorophenyl)-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 56663183
(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
(3'aR,5S,6'S,6'aS,9'aS,9'bR)-6'a-hydroxy-3-(4-methoxyphenyl)-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 56663258
(3'aR,5S,6'S,6'aS,9'aS,9'bR)-3-(4-bromophenyl)-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 56666688
4-[(3'aR,5S,6'S,6'aS,9'aS,9'bR)-6'a-hydroxy-6',9'a-dimethyl-2',9'-dioxo-2-phenylspiro[1,2-oxazolidine-5,3'-4,5,6,9b-tetrahydro-3aH-azuleno[4,5-b]furan]-3-yl]benzonitrile
CID 56666690
(3'aR,5S,6'S,6'aS,9'aS,9'bR)-3-(4-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 56670043
(3'aR,5S,6'S,6'aS,9'aS,9'bR)-6'a-hydroxy-6',9'a-dimethyl-3-(2,3,4,5,6-pentafluorophenyl)-2-phenylspiro[1,2-oxazolidine-5,3'-4,5,6,9b-tetrahydro-3aH-azuleno[8,7-b]furan]-2',9'-dione
CID 56670112
(3'aR,5S,6'S,6'aS,9'aS,9'bR)-6'a-hydroxy-6',9'a-dimethyl-3-(4-methylphenyl)-2-phenylspiro[1,2-oxazolidine-5,3'-4,5,6,9b-tetrahydro-3aH-azuleno[8,7-b]furan]-2',9'-dione
CID 56676950
(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

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-2,3-diphenylspiro[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-2,3-diphenylspiro[1,2-oxazolidine-5,3'-4,5,6,9b-tetrahydro-3aH-azuleno[8,7-b]furan]-2',9'-dione (CID 56676947) is (3'aR,5S,6'S,6'aS,9'aS,9'bR)-6'a-hydroxy-6',9'a-dimethyl-2,3-diphenylspiro[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-2,3-diphenylspiro[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-2,3-diphenylspiro[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(c2ccccc2)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-2,3-diphenylspiro[1,2-oxazolidine-5,3'-4,5,6,9b-tetrahydro-3aH-azuleno[8,7-b]furan]-2',9'-dione?
The InChIKey is OROMNZFAWILHAE-QXBLIKGYSA-N. The full InChI is InChI=1S/C28H29NO5/c1-18-13-14-21-24(26(2)23(30)15-16-28(18,26)32)33-25(31)27(21)17-22(19-9-5-3-6-10-19)29(34-27)20-11-7-4-8-12-20/h3-12,15-16,18,21-22,24,32H,13-14,17H2,1-2H3/t18-,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-2,3-diphenylspiro[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-2,3-diphenylspiro[1,2-oxazolidine-5,3'-4,5,6,9b-tetrahydro-3aH-azuleno[8,7-b]furan]-2',9'-dione has a molecular weight of 459.54 g/mol, XLogP of 4.16, 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)-6'a-hydroxy-6',9'a-dimethyl-2,3-diphenylspiro[1,2-oxazolidine-5,3'-4,5,6,9b-tetrahydro-3aH-azuleno[8,7-b]furan]-2',9'-dione is sourced from PubChem (CID 56676947), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).