(3R,3aR,4S,6aR,9S,9aR,9bR)-4-hydroxy-9-methyl-6-methylidene-3-[(2,3,5,6-tetrafluorophenyl)sulfanylmethyl]-3a,4,5,6a,7,9,9a,9b-octahydro-3H-azuleno[4,5-b]furan-2,8-dione

C21H20F4O4S — CID 10072142

IUPAC(3R,3aR,4S,6aR,9S,9aR,9bR)-4-hydroxy-9-methyl-6-methylidene-3-[(2,3,5,6-tetrafluorophenyl)sulfanylmethyl]-3a,4,5,6a,7,9,9a,9b-octahydro-3H-azuleno[4,5-b]furan-2,8-dione
SMILESC=C1C[C@H](O)[C@@H]2[C@H](OC(=O)[C@@H]2CSc2c(F)c(F)cc(F)c2F)[C@H]2[C@H](C)C(=O)C[C@@H]12
InChIInChI=1S/C21H20F4O4S/c1-7-3-14(27)16-10(6-30-20-17(24)11(22)5-12(23)18(20)25)21(28)29-19(16)15-8(2)13(26)4-9(7)15/h5,8-10,14-16,19,27H,1,3-4,6H2,2H3/t8-,9+,10-,14+,15+,16-,19-/m1/s1
InChIKeyIQNPRLHNPQSJBF-YYDVKFQSSA-N
MW444.45 g/mol
LogP3.65
Rot. Bonds3

About (3R,3aR,4S,6aR,9S,9aR,9bR)-4-hydroxy-9-methyl-6-methylidene-3-[(2,3,5,6-tetrafluorophenyl)sulfanylmethyl]-3a,4,5,6a,7,9,9a,9b-octahydro-3H-azuleno[4,5-b]furan-2,8-dione

(3R,3aR,4S,6aR,9S,9aR,9bR)-4-hydroxy-9-methyl-6-methylidene-3-[(2,3,5,6-tetrafluorophenyl)sulfanylmethyl]-3a,4,5,6a,7,9,9a,9b-octahydro-3H-azuleno[4,5-b]furan-2,8-dione (PubChem CID 10072142) has the molecular formula C21H20F4O4S and a molecular weight of 444.45 g/mol. Its IUPAC name is (3R,3aR,4S,6aR,9S,9aR,9bR)-4-hydroxy-9-methyl-6-methylidene-3-[(2,3,5,6-tetrafluorophenyl)sulfanylmethyl]-3a,4,5,6a,7,9,9a,9b-octahydro-3H-azuleno[4,5-b]furan-2,8-dione.

Molecular Properties

Compound Name(3R,3aR,4S,6aR,9S,9aR,9bR)-4-hydroxy-9-methyl-6-methylidene-3-[(2,3,5,6-tetrafluorophenyl)sulfanylmethyl]-3a,4,5,6a,7,9,9a,9b-octahydro-3H-azuleno[4,5-b]furan-2,8-dione
PubChem CID10072142
Molecular FormulaC21H20F4O4S
Molecular Weight444.45 g/mol
Exact Mass444.10
IUPAC Name(3R,3aR,4S,6aR,9S,9aR,9bR)-4-hydroxy-9-methyl-6-methylidene-3-[(2,3,5,6-tetrafluorophenyl)sulfanylmethyl]-3a,4,5,6a,7,9,9a,9b-octahydro-3H-azuleno[4,5-b]furan-2,8-dione
SMILESC=C1C[C@H](O)[C@@H]2[C@H](OC(=O)[C@@H]2CSc2c(F)c(F)cc(F)c2F)[C@H]2[C@H](C)C(=O)C[C@@H]12
InChIInChI=1S/C21H20F4O4S/c1-7-3-14(27)16-10(6-30-20-17(24)11(22)5-12(23)18(20)25)21(28)29-19(16)15-8(2)13(26)4-9(7)15/h5,8-10,14-16,19,27H,1,3-4,6H2,2H3/t8-,9+,10-,14+,15+,16-,19-/m1/s1
InChIKeyIQNPRLHNPQSJBF-YYDVKFQSSA-N
XLogP3.65
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.45
LogP ≤ 53.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (3R,3aR,4S,6aR,9S,9aR,9bR)-4-hydroxy-9-methyl-6-methylidene-3-[(2,3,5,6-tetrafluorophenyl)sulfanylmethyl]-3a,4,5,6a,7,9,9a,9b-octahydro-3H-azuleno[4,5-b]furan-2,8-dione with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (3R,3aR,4S,6aR,9S,9aR,9bR)-4-hydroxy-9-methyl-6-methylidene-3-[(2,3,5,6-tetrafluorophenyl)sulfanylmethyl]-3a,4,5,6a,7,9,9a,9b-octahydro-3H-azuleno[4,5-b]furan-2,8-dione?
The IUPAC name of (3R,3aR,4S,6aR,9S,9aR,9bR)-4-hydroxy-9-methyl-6-methylidene-3-[(2,3,5,6-tetrafluorophenyl)sulfanylmethyl]-3a,4,5,6a,7,9,9a,9b-octahydro-3H-azuleno[4,5-b]furan-2,8-dione (CID 10072142) is (3R,3aR,4S,6aR,9S,9aR,9bR)-4-hydroxy-9-methyl-6-methylidene-3-[(2,3,5,6-tetrafluorophenyl)sulfanylmethyl]-3a,4,5,6a,7,9,9a,9b-octahydro-3H-azuleno[4,5-b]furan-2,8-dione.
What is the SMILES notation for (3R,3aR,4S,6aR,9S,9aR,9bR)-4-hydroxy-9-methyl-6-methylidene-3-[(2,3,5,6-tetrafluorophenyl)sulfanylmethyl]-3a,4,5,6a,7,9,9a,9b-octahydro-3H-azuleno[4,5-b]furan-2,8-dione?
The canonical SMILES for (3R,3aR,4S,6aR,9S,9aR,9bR)-4-hydroxy-9-methyl-6-methylidene-3-[(2,3,5,6-tetrafluorophenyl)sulfanylmethyl]-3a,4,5,6a,7,9,9a,9b-octahydro-3H-azuleno[4,5-b]furan-2,8-dione is C=C1C[C@H](O)[C@@H]2[C@H](OC(=O)[C@@H]2CSc2c(F)c(F)cc(F)c2F)[C@H]2[C@H](C)C(=O)C[C@@H]12.
What is the InChIKey of (3R,3aR,4S,6aR,9S,9aR,9bR)-4-hydroxy-9-methyl-6-methylidene-3-[(2,3,5,6-tetrafluorophenyl)sulfanylmethyl]-3a,4,5,6a,7,9,9a,9b-octahydro-3H-azuleno[4,5-b]furan-2,8-dione?
The InChIKey is IQNPRLHNPQSJBF-YYDVKFQSSA-N. The full InChI is InChI=1S/C21H20F4O4S/c1-7-3-14(27)16-10(6-30-20-17(24)11(22)5-12(23)18(20)25)21(28)29-19(16)15-8(2)13(26)4-9(7)15/h5,8-10,14-16,19,27H,1,3-4,6H2,2H3/t8-,9+,10-,14+,15+,16-,19-/m1/s1.
What are the key properties of (3R,3aR,4S,6aR,9S,9aR,9bR)-4-hydroxy-9-methyl-6-methylidene-3-[(2,3,5,6-tetrafluorophenyl)sulfanylmethyl]-3a,4,5,6a,7,9,9a,9b-octahydro-3H-azuleno[4,5-b]furan-2,8-dione?
(3R,3aR,4S,6aR,9S,9aR,9bR)-4-hydroxy-9-methyl-6-methylidene-3-[(2,3,5,6-tetrafluorophenyl)sulfanylmethyl]-3a,4,5,6a,7,9,9a,9b-octahydro-3H-azuleno[4,5-b]furan-2,8-dione has a molecular weight of 444.45 g/mol, XLogP of 3.65, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,3aR,4S,6aR,9S,9aR,9bR)-4-hydroxy-9-methyl-6-methylidene-3-[(2,3,5,6-tetrafluorophenyl)sulfanylmethyl]-3a,4,5,6a,7,9,9a,9b-octahydro-3H-azuleno[4,5-b]furan-2,8-dione is sourced from PubChem (CID 10072142), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).