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

C21H23BrO4S — CID 10503754

IUPAC(3S,3aR,4S,6aR,9S,9aR,9bR)-3-[(3-bromophenyl)sulfanylmethyl]-4-hydroxy-9-methyl-6-methylidene-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]2CSc2cccc(Br)c2)[C@H]2[C@H](C)C(=O)C[C@@H]12
InChIInChI=1S/C21H23BrO4S/c1-10-6-17(24)19-15(9-27-13-5-3-4-12(22)7-13)21(25)26-20(19)18-11(2)16(23)8-14(10)18/h3-5,7,11,14-15,17-20,24H,1,6,8-9H2,2H3/t11-,14+,15+,17+,18+,19-,20-/m1/s1
InChIKeyIRTATEFCYPYRNM-QEOJKESPSA-N
MW451.38 g/mol
LogP3.86
Rot. Bonds3

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

(3S,3aR,4S,6aR,9S,9aR,9bR)-3-[(3-bromophenyl)sulfanylmethyl]-4-hydroxy-9-methyl-6-methylidene-3a,4,5,6a,7,9,9a,9b-octahydro-3H-azuleno[4,5-b]furan-2,8-dione (PubChem CID 10503754) has the molecular formula C21H23BrO4S and a molecular weight of 451.38 g/mol. Its IUPAC name is (3S,3aR,4S,6aR,9S,9aR,9bR)-3-[(3-bromophenyl)sulfanylmethyl]-4-hydroxy-9-methyl-6-methylidene-3a,4,5,6a,7,9,9a,9b-octahydro-3H-azuleno[4,5-b]furan-2,8-dione.

Molecular Properties

Compound Name(3S,3aR,4S,6aR,9S,9aR,9bR)-3-[(3-bromophenyl)sulfanylmethyl]-4-hydroxy-9-methyl-6-methylidene-3a,4,5,6a,7,9,9a,9b-octahydro-3H-azuleno[4,5-b]furan-2,8-dione
PubChem CID10503754
Molecular FormulaC21H23BrO4S
Molecular Weight451.38 g/mol
Exact Mass450.05
IUPAC Name(3S,3aR,4S,6aR,9S,9aR,9bR)-3-[(3-bromophenyl)sulfanylmethyl]-4-hydroxy-9-methyl-6-methylidene-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]2CSc2cccc(Br)c2)[C@H]2[C@H](C)C(=O)C[C@@H]12
InChIInChI=1S/C21H23BrO4S/c1-10-6-17(24)19-15(9-27-13-5-3-4-12(22)7-13)21(25)26-20(19)18-11(2)16(23)8-14(10)18/h3-5,7,11,14-15,17-20,24H,1,6,8-9H2,2H3/t11-,14+,15+,17+,18+,19-,20-/m1/s1
InChIKeyIRTATEFCYPYRNM-QEOJKESPSA-N
XLogP3.86
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.38
LogP ≤ 53.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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

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Frequently Asked Questions

What is the IUPAC name of (3S,3aR,4S,6aR,9S,9aR,9bR)-3-[(3-bromophenyl)sulfanylmethyl]-4-hydroxy-9-methyl-6-methylidene-3a,4,5,6a,7,9,9a,9b-octahydro-3H-azuleno[4,5-b]furan-2,8-dione?
The IUPAC name of (3S,3aR,4S,6aR,9S,9aR,9bR)-3-[(3-bromophenyl)sulfanylmethyl]-4-hydroxy-9-methyl-6-methylidene-3a,4,5,6a,7,9,9a,9b-octahydro-3H-azuleno[4,5-b]furan-2,8-dione (CID 10503754) is (3S,3aR,4S,6aR,9S,9aR,9bR)-3-[(3-bromophenyl)sulfanylmethyl]-4-hydroxy-9-methyl-6-methylidene-3a,4,5,6a,7,9,9a,9b-octahydro-3H-azuleno[4,5-b]furan-2,8-dione.
What is the SMILES notation for (3S,3aR,4S,6aR,9S,9aR,9bR)-3-[(3-bromophenyl)sulfanylmethyl]-4-hydroxy-9-methyl-6-methylidene-3a,4,5,6a,7,9,9a,9b-octahydro-3H-azuleno[4,5-b]furan-2,8-dione?
The canonical SMILES for (3S,3aR,4S,6aR,9S,9aR,9bR)-3-[(3-bromophenyl)sulfanylmethyl]-4-hydroxy-9-methyl-6-methylidene-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]2CSc2cccc(Br)c2)[C@H]2[C@H](C)C(=O)C[C@@H]12.
What is the InChIKey of (3S,3aR,4S,6aR,9S,9aR,9bR)-3-[(3-bromophenyl)sulfanylmethyl]-4-hydroxy-9-methyl-6-methylidene-3a,4,5,6a,7,9,9a,9b-octahydro-3H-azuleno[4,5-b]furan-2,8-dione?
The InChIKey is IRTATEFCYPYRNM-QEOJKESPSA-N. The full InChI is InChI=1S/C21H23BrO4S/c1-10-6-17(24)19-15(9-27-13-5-3-4-12(22)7-13)21(25)26-20(19)18-11(2)16(23)8-14(10)18/h3-5,7,11,14-15,17-20,24H,1,6,8-9H2,2H3/t11-,14+,15+,17+,18+,19-,20-/m1/s1.
What are the key properties of (3S,3aR,4S,6aR,9S,9aR,9bR)-3-[(3-bromophenyl)sulfanylmethyl]-4-hydroxy-9-methyl-6-methylidene-3a,4,5,6a,7,9,9a,9b-octahydro-3H-azuleno[4,5-b]furan-2,8-dione?
(3S,3aR,4S,6aR,9S,9aR,9bR)-3-[(3-bromophenyl)sulfanylmethyl]-4-hydroxy-9-methyl-6-methylidene-3a,4,5,6a,7,9,9a,9b-octahydro-3H-azuleno[4,5-b]furan-2,8-dione has a molecular weight of 451.38 g/mol, XLogP of 3.86, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,3aR,4S,6aR,9S,9aR,9bR)-3-[(3-bromophenyl)sulfanylmethyl]-4-hydroxy-9-methyl-6-methylidene-3a,4,5,6a,7,9,9a,9b-octahydro-3H-azuleno[4,5-b]furan-2,8-dione is sourced from PubChem (CID 10503754), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).