(3S,3'aR,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

C28H24F5NO5 — CID 53377219

IUPAC(3S,3'aR,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
SMILESC[C@H]1CC[C@@H]2[C@@H](OC(=O)C23C[C@@H](c2c(F)c(F)c(F)c(F)c2F)N(c2ccccc2)O3)[C@]2(C)C(=O)C=C[C@@]12O
InChIInChI=1S/C28H24F5NO5/c1-13-8-9-15-24(26(2)17(35)10-11-28(13,26)37)38-25(36)27(15)12-16(34(39-27)14-6-4-3-5-7-14)18-19(29)21(31)23(33)22(32)20(18)30/h3-7,10-11,13,15-16,24,37H,8-9,12H2,1-2H3/t13-,15+,16-,24+,26-,27?,28+/m0/s1
InChIKeyQQRYJRHAKJHOPM-CUVXBEQWSA-N
MW549.49 g/mol
LogP4.85
Rot. Bonds2

About (3S,3'aR,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

(3S,3'aR,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 (PubChem CID 53377219) has the molecular formula C28H24F5NO5 and a molecular weight of 549.49 g/mol. Its IUPAC name is (3S,3'aR,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.

Molecular Properties

Compound Name(3S,3'aR,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
PubChem CID53377219
Molecular FormulaC28H24F5NO5
Molecular Weight549.49 g/mol
Exact Mass549.16
IUPAC Name(3S,3'aR,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
SMILESC[C@H]1CC[C@@H]2[C@@H](OC(=O)C23C[C@@H](c2c(F)c(F)c(F)c(F)c2F)N(c2ccccc2)O3)[C@]2(C)C(=O)C=C[C@@]12O
InChIInChI=1S/C28H24F5NO5/c1-13-8-9-15-24(26(2)17(35)10-11-28(13,26)37)38-25(36)27(15)12-16(34(39-27)14-6-4-3-5-7-14)18-19(29)21(31)23(33)22(32)20(18)30/h3-7,10-11,13,15-16,24,37H,8-9,12H2,1-2H3/t13-,15+,16-,24+,26-,27?,28+/m0/s1
InChIKeyQQRYJRHAKJHOPM-CUVXBEQWSA-N
XLogP4.85
TPSA76.07 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500549.49
LogP ≤ 54.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

Analyze (3S,3'aR,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 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)-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?
The IUPAC name of (3S,3'aR,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 53377219) is (3S,3'aR,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.
What is the SMILES notation for (3S,3'aR,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?
The canonical SMILES for (3S,3'aR,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 is C[C@H]1CC[C@@H]2[C@@H](OC(=O)C23C[C@@H](c2c(F)c(F)c(F)c(F)c2F)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)-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?
The InChIKey is QQRYJRHAKJHOPM-CUVXBEQWSA-N. The full InChI is InChI=1S/C28H24F5NO5/c1-13-8-9-15-24(26(2)17(35)10-11-28(13,26)37)38-25(36)27(15)12-16(34(39-27)14-6-4-3-5-7-14)18-19(29)21(31)23(33)22(32)20(18)30/h3-7,10-11,13,15-16,24,37H,8-9,12H2,1-2H3/t13-,15+,16-,24+,26-,27?,28+/m0/s1.
What are the key properties of (3S,3'aR,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?
(3S,3'aR,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 has a molecular weight of 549.49 g/mol, XLogP of 4.85, 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)-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 is sourced from PubChem (CID 53377219), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).